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

User:   hhkri@x002.nifl.fysik.dtu.dk
Date:   Wed Aug 25 16:43:05 2021
Arch:   x86_64
Pid:    30911
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:  72

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

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

Initialize ...

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

  Using partial waves for Cu as LCAO basis

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

  Using partial waves for H as LCAO basis

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

  Using partial waves for O as LCAO basis

Reference energy: -2177568.839541

Spin-paired calculation

Occupation numbers:
  Fermi-Dirac: width=0.1000 eV

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

Symmetries present (total): 1

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

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

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

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

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

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

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

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 264.88 MiB
  Calculator: 1162.09 MiB
    Density: 66.42 MiB
      Arrays: 23.99 MiB
      Localized functions: 33.20 MiB
      Mixer: 9.23 MiB
    Hamiltonian: 16.59 MiB
      Arrays: 15.69 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.90 MiB
    Wavefunctions: 1079.09 MiB
      Arrays psit_nG: 685.72 MiB
      Eigensolver: 367.41 MiB
      Projections: 3.86 MiB
      Projectors: 7.30 MiB
      PW-descriptor: 14.80 MiB

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

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

... initialized

Initializing position-dependent things.

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

      .------------------.  
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 |   O|                  |  
 |    HH O   H   O    H  |  
 |    | H       H        |  
 |    O   H  OO  H       |  
 |   HH      H      O    |  
 |H   |  Cu H  Cu     Cu |  
 |    |   OCu    Cu H  Cu|  
 |    |    H             |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
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 |    .------------------.  
 |   /                  /   
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 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165870    1.481605   14.195267    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451633    3.702607   14.196673    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736743    1.481172   14.199598    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016093    3.705224   14.210512    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307636    4.439576   16.309001    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022197    2.216657   16.317390    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737786    4.441414   16.328771    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451598    2.211681   16.301665    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735372    5.928880   14.201541    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021853    8.155449   14.200743    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305022    5.927723   14.204961    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588278    8.157054   14.198851    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589275    6.674073   16.297630    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306219    8.903481   16.308189    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023659    6.674036   16.300683    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303792    1.479126   14.198709    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593300    3.706507   14.201060    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163931    4.443828   16.300562    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592105    2.218661   16.299107    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164136    5.931735   14.193018    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450414    8.150847   14.199661    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735327    8.895699   16.291902    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447840    6.672492   16.314220    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164509    8.896950   16.287252    ( 0.0000,  0.0000,  0.0000)
  48 H      0.199686    1.268988   20.034094    ( 0.0000,  0.0000,  0.0000)
  49 H      7.071734    2.139316   19.011416    ( 0.0000,  0.0000,  0.0000)
  50 H      5.891327    2.097769   20.764715    ( 0.0000,  0.0000,  0.0000)
  51 H      2.853453    4.271554   20.003844    ( 0.0000,  0.0000,  0.0000)
  52 H      3.553060    4.485104   18.475907    ( 0.0000,  0.0000,  0.0000)
  53 H      0.604099    3.588904   20.055574    ( 0.0000,  0.0000,  0.0000)
  54 H      0.998429    4.646084   18.968293    ( 0.0000,  0.0000,  0.0000)
  55 H      4.455031    1.282494   20.693426    ( 0.0000,  0.0000,  0.0000)
  56 H      4.404350    3.108410   20.537774    ( 0.0000,  0.0000,  0.0000)
  57 H      0.489194    5.929255   20.723964    ( 0.0000,  0.0000,  0.0000)
  58 H      6.824917    6.703898   20.960278    ( 0.0000,  0.0000,  0.0000)
  59 H      2.797051    8.882959   20.031272    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997953    8.986457   18.997948    ( 0.0000,  0.0000,  0.0000)
  61 H      0.681149    7.948028   20.402967    ( 0.0000,  0.0000,  0.0000)
  62 H      1.012128    8.620111   18.952582    ( 0.0000,  0.0000,  0.0000)
  63 H      4.679054    5.744874   20.488980    ( 0.0000,  0.0000,  0.0000)
  64 H      4.631436    7.331167   20.524982    ( 0.0000,  0.0000,  0.0000)
  65 O      7.344181    2.130499   19.961804    ( 0.0000,  0.0000,  0.0000)
  66 O      3.860261    4.233536   19.900907    ( 0.0000,  0.0000,  0.0000)
  67 O      1.112255    8.819567   19.922751    ( 0.0000,  0.0000,  0.0000)
  68 O      4.917747    2.130869   21.097880    ( 0.0000,  0.0000,  0.0000)
  69 O      0.123381    6.796120   21.059860    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821788    8.919563   19.974732    ( 0.0000,  0.0000,  0.0000)
  71 O      1.120613    4.450848   19.937513    ( 0.0000,  0.0000,  0.0000)
  72 O      5.155287    6.548565   20.842762    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:45:38  +0.56   +inf  -313.126291    2             
iter:   2  16:46:41  -1.45  -1.13  -301.158368    36            
iter:   3  16:47:44  -0.73  -1.17  -362.426640    33            
iter:   4  16:48:48  -0.39  -1.07  -318.521814    36            
iter:   5  16:49:51  -1.63  -1.40  -285.609122    34            
iter:   6  16:50:54  -1.77  -1.54  -273.042286    4             
iter:   7  16:51:58  -1.14  -1.66  -286.838037    36            
iter:   8  16:53:01  -1.25  -1.47  -272.174947    37            
iter:   9  16:54:04  -1.42  -1.73  -266.734693    35            
iter:  10  16:55:08  -2.51  -1.95  -267.740574    2             
iter:  11  16:56:11  -2.07  -1.92  -265.766483    34            
iter:  12  16:57:14  -2.89  -2.16  -265.538770    4             
iter:  13  16:58:18  -2.85  -2.35  -265.768014    4             
iter:  14  16:59:21  -3.61  -2.38  -265.453653    3             
iter:  15  17:00:24  -3.16  -2.65  -265.310154    4             
iter:  16  17:01:28  -3.89  -2.77  -265.306686    3             
iter:  17  17:02:31  -4.50  -2.94  -265.289033    3             
iter:  18  17:03:34  -4.78  -3.06  -265.287620    2             
iter:  19  17:04:38  -5.28  -3.17  -265.287781    3             
iter:  20  17:05:41  -5.50  -3.22  -265.287646    3             
iter:  21  17:06:44  -5.08  -3.32  -265.286521    3             
iter:  22  17:07:48  -5.72  -3.51  -265.286320    3             
iter:  23  17:08:51  -5.04  -3.62  -265.286859    3             
iter:  24  17:09:55  -6.06  -3.89  -265.286233    3             
iter:  25  17:10:58  -6.15  -3.96  -265.285928    3             
iter:  26  17:12:01  -6.30  -4.06  -265.286043    2             
iter:  27  17:13:05  -6.69  -4.15  -265.285929    2             
iter:  28  17:14:08  -6.34  -4.27  -265.285891    2             
iter:  29  17:15:11  -7.24  -4.40  -265.285921    2             
iter:  30  17:16:14  -7.33  -4.52  -265.285928    2             
iter:  31  17:17:18  -7.25  -4.73  -265.285890    2             
iter:  32  17:18:21  -8.26  -4.76  -265.285893    2             

Converged after 32 iterations.

Dipole moment: (23.305918, 6.223036, -0.300677) |e|*Ang

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

Kinetic:       -626.904905
Potential:     +470.546497
External:        +0.000000
XC:            -119.576376
Entropy (-ST):   -0.558772
Local:          +10.928277
--------------------------
Free energy:   -265.565279
Extrapolated:  -265.285893

Fermi level: -2.57445

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.84497    0.23433
  0   295     -2.76278    0.21700
  0   296     -2.74163    0.21045
  0   297     -2.60598    0.14455

  1   294     -2.88263    0.23903
  1   295     -2.85746    0.23607
  1   296     -2.80986    0.22832
  1   297     -2.70146    0.19519



Forces in eV/Ang:
  0 Cu    0.00440   -0.00176    0.03348
  1 Cu    0.00453   -0.00016    0.04181
  2 Cu   -0.00986   -0.00155    0.04014
  3 Cu   -0.00250    0.00450    0.04484
  4 Cu    0.01359   -0.00339   -0.02092
  5 Cu    0.00593   -0.00626   -0.00308
  6 Cu   -0.00565    0.00846    0.01040
  7 Cu   -0.00272   -0.00458    0.00192
  8 Cu    0.00850    0.00086    0.00669
  9 Cu    0.00596    0.01699    0.00583
 10 Cu   -0.00308    0.00797    0.00639
 11 Cu    0.00573    0.00178   -0.02278
 12 Cu    0.02594    0.00836   -0.01885
 13 Cu    0.01245   -0.02218   -0.03653
 14 Cu   -0.13312    0.05633    0.59961
 15 Cu    0.00030    0.04100    0.01346
 16 Cu   -0.00412   -0.00119    0.04150
 17 Cu    0.00227    0.01338    0.02988
 18 Cu   -0.00079   -0.00101    0.04166
 19 Cu    0.00019    0.00670    0.04375
 20 Cu   -0.00073   -0.00917   -0.00308
 21 Cu    0.00842   -0.00585   -0.00005
 22 Cu   -0.00980    0.00048   -0.01182
 23 Cu   -0.00809   -0.01167    0.00643
 24 Cu    0.00081   -0.01359    0.00305
 25 Cu   -0.01982   -0.00360   -0.00129
 26 Cu   -0.00563    0.00530   -0.00921
 27 Cu    0.02765   -0.00735   -0.00244
 28 Cu    0.00224   -0.00328   -0.01223
 29 Cu   -0.03106   -0.01925    0.02160
 30 Cu    0.00677    0.00019    0.04699
 31 Cu   -0.00070   -0.00733    0.03231
 32 Cu    0.00187   -0.00103    0.00240
 33 Cu   -0.00348    0.00063   -0.03236
 34 Cu   -0.00498    0.01156    0.00758
 35 Cu   -0.01092   -0.00272    0.00375
 36 Cu    0.06350    0.00877    0.01106
 37 Cu   -0.00768   -0.00855   -0.03036
 38 Cu    0.00615   -0.00047    0.04455
 39 Cu   -0.00124    0.00382    0.04531
 40 Cu   -0.00222    0.00615   -0.02024
 41 Cu    0.00649    0.00156   -0.01770
 42 Cu    0.00409    0.00120   -0.01867
 43 Cu    0.02870   -0.01081    0.04159
 44 Cu    0.00553   -0.00326   -0.00606
 45 Cu    0.00066    0.00432   -0.02450
 46 Cu    0.01514   -0.05587    0.01691
 47 Cu   -0.00101   -0.00077   -0.01624
 48 H     0.01544   -0.00387   -0.00441
 49 H    -0.04294    0.00696   -0.28112
 50 H    -0.16618    0.04050   -0.03229
 51 H     0.04278   -0.17538    0.61981
 52 H     1.09794   -0.70692    1.30782
 53 H    -0.00292   -0.00550    0.00500
 54 H     0.00507   -0.01229    0.06269
 55 H     0.12301    0.31384    0.03513
 56 H     0.20016   -0.61670   -0.02276
 57 H     0.02916   -0.05494   -0.01357
 58 H    -0.02765    0.00241    0.00684
 59 H     0.03303   -0.01030   -0.00249
 60 H    -0.01163   -0.01050    0.03608
 61 H    -0.00161   -0.01018    0.01247
 62 H     0.00209    0.00171    0.05436
 63 H    -0.04612   -0.09029   -0.04564
 64 H    -0.00664    0.00091    0.01379
 65 O    -0.00394   -0.01138    0.31528
 66 O    -0.45059    0.04518   -1.87061
 67 O    -0.01626    0.04054   -0.02761
 68 O    -0.70358    1.17320   -0.89662
 69 O     0.01598    0.06750   -0.00892
 70 O    -0.03343   -0.09705   -0.01299
 71 O    -0.12023    0.05813   -0.04199
 72 O     0.04049    0.14367    0.00265

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165950    1.481632   14.195235    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451726    3.702786   14.196702    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736713    1.481258   14.199568    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016019    3.705309   14.210424    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307911    4.439697   16.308614    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022307    2.216408   16.316808    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736496    4.441972   16.335349    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451591    2.211951   16.301540    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735307    5.928722   14.201593    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021845    8.155299   14.200697    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304810    5.927678   14.204866    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588222    8.157119   14.198670    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589432    6.674096   16.297371    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306234    8.903511   16.307875    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023442    6.673924   16.300744    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303733    1.479253   14.198688    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593277    3.706539   14.201134    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164531    4.443951   16.300722    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592040    2.218591   16.298575    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164391    5.931640   14.193280    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450462    8.150711   14.199626    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735331    8.895706   16.291442    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447968    6.671980   16.314464    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164467    8.896927   16.286874    ( 0.0000,  0.0000,  0.0000)
  48 H      0.200604    1.268481   20.033999    ( 0.0000,  0.0000,  0.0000)
  49 H      7.070710    2.138814   19.009706    ( 0.0000,  0.0000,  0.0000)
  50 H      5.889523    2.097824   20.766681    ( 0.0000,  0.0000,  0.0000)
  51 H      2.854506    4.269559   20.009811    ( 0.0000,  0.0000,  0.0000)
  52 H      3.554363    4.484098   18.478518    ( 0.0000,  0.0000,  0.0000)
  53 H      0.604302    3.588616   20.055863    ( 0.0000,  0.0000,  0.0000)
  54 H      0.998286    4.646210   18.969497    ( 0.0000,  0.0000,  0.0000)
  55 H      4.456803    1.285535   20.695600    ( 0.0000,  0.0000,  0.0000)
  56 H      4.405083    3.104884   20.535625    ( 0.0000,  0.0000,  0.0000)
  57 H      0.489137    5.928450   20.724493    ( 0.0000,  0.0000,  0.0000)
  58 H      6.823891    6.703377   20.960369    ( 0.0000,  0.0000,  0.0000)
  59 H      2.797429    8.881281   20.031340    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997974    8.985284   18.998729    ( 0.0000,  0.0000,  0.0000)
  61 H      0.680467    7.946837   20.403359    ( 0.0000,  0.0000,  0.0000)
  62 H      1.011828    8.618612   18.953137    ( 0.0000,  0.0000,  0.0000)
  63 H      4.678723    5.742646   20.488136    ( 0.0000,  0.0000,  0.0000)
  64 H      4.631209    7.329951   20.525390    ( 0.0000,  0.0000,  0.0000)
  65 O      7.345224    2.130103   19.965350    ( 0.0000,  0.0000,  0.0000)
  66 O      3.856116    4.233752   19.881011    ( 0.0000,  0.0000,  0.0000)
  67 O      1.111939    8.818729   19.922344    ( 0.0000,  0.0000,  0.0000)
  68 O      4.910589    2.142614   21.090091    ( 0.0000,  0.0000,  0.0000)
  69 O      0.122846    6.796612   21.059848    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821461    8.916843   19.974849    ( 0.0000,  0.0000,  0.0000)
  71 O      1.119321    4.451452   19.937532    ( 0.0000,  0.0000,  0.0000)
  72 O      5.155705    6.548729   20.842698    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:21:12  -3.82   +inf  -265.397469    3             
iter:   2  17:22:15  -4.28  -3.07  -265.387780    3             
iter:   3  17:23:18  -4.61  -3.10  -265.381505    3             
iter:   4  17:24:21  -4.77  -3.29  -265.372852    3             
iter:   5  17:25:25  -5.18  -3.57  -265.371740    3             
iter:   6  17:26:28  -5.36  -3.72  -265.371493    2             
iter:   7  17:27:31  -5.86  -3.88  -265.371567    2             
iter:   8  17:28:34  -6.47  -3.94  -265.371484    2             
iter:   9  17:29:37  -5.89  -4.03  -265.371250    2             
iter:  10  17:30:41  -7.07  -4.05  -265.371197    2             
iter:  11  17:31:44  -7.13  -4.45  -265.371199    2             
iter:  12  17:32:47  -7.11  -4.55  -265.371238    2             
iter:  13  17:33:51  -7.41  -4.61  -265.371225    2             

Converged after 13 iterations.

Dipole moment: (23.364691, 6.534577, -0.259856) |e|*Ang

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

Kinetic:       -627.399665
Potential:     +470.901064
External:        +0.000000
XC:            -119.538973
Entropy (-ST):   -0.558387
Local:          +10.945542
--------------------------
Free energy:   -265.650419
Extrapolated:  -265.371225

Fermi level: -2.54142

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.81208    0.23435
  0   295     -2.73087    0.21732
  0   296     -2.71001    0.21092
  0   297     -2.57348    0.14487

  1   294     -2.84879    0.23895
  1   295     -2.82458    0.23609
  1   296     -2.77730    0.22841
  1   297     -2.66905    0.19545



Forces in eV/Ang:
  0 Cu    0.00439   -0.00181    0.03541
  1 Cu    0.00436    0.00018    0.04345
  2 Cu   -0.00939   -0.00158    0.04178
  3 Cu   -0.00222    0.00483    0.04663
  4 Cu    0.01352   -0.00300   -0.02064
  5 Cu    0.00603   -0.00644   -0.00372
  6 Cu   -0.00516    0.00835    0.00972
  7 Cu   -0.00262   -0.00482    0.00144
  8 Cu    0.00777    0.00071    0.00790
  9 Cu    0.00786    0.01698    0.01152
 10 Cu   -0.00298    0.00677    0.00685
 11 Cu    0.00290    0.00308   -0.01507
 12 Cu    0.02050    0.00714   -0.01195
 13 Cu    0.01006   -0.01707   -0.02735
 14 Cu   -0.12113    0.05157    0.54861
 15 Cu    0.00153    0.04070    0.01969
 16 Cu   -0.00410   -0.00118    0.04340
 17 Cu    0.00230    0.01280    0.03181
 18 Cu   -0.00089   -0.00067    0.04294
 19 Cu   -0.00005    0.00636    0.04556
 20 Cu   -0.00069   -0.00924   -0.00384
 21 Cu    0.00804   -0.00589    0.00015
 22 Cu   -0.00961    0.00066   -0.01181
 23 Cu   -0.00752   -0.01386    0.01187
 24 Cu    0.00120   -0.01212    0.00436
 25 Cu   -0.01716   -0.00306    0.00021
 26 Cu   -0.00534    0.00449   -0.00665
 27 Cu    0.02703   -0.00723    0.00305
 28 Cu    0.00193   -0.00407   -0.00491
 29 Cu   -0.03112   -0.02067    0.02669
 30 Cu    0.00631    0.00022    0.04858
 31 Cu   -0.00079   -0.00673    0.03437
 32 Cu    0.00168   -0.00065    0.00165
 33 Cu   -0.00387    0.00076   -0.03222
 34 Cu   -0.00431    0.01062    0.00769
 35 Cu   -0.01030   -0.00247    0.00419
 36 Cu    0.06009    0.00730    0.01642
 37 Cu   -0.00727   -0.00782   -0.01882
 38 Cu    0.00613   -0.00036    0.04623
 39 Cu   -0.00104    0.00349    0.04709
 40 Cu   -0.00238    0.00586   -0.02031
 41 Cu    0.00661    0.00158   -0.01764
 42 Cu    0.00424    0.00110   -0.01807
 43 Cu    0.02549   -0.01001    0.04064
 44 Cu    0.00487   -0.00227   -0.00449
 45 Cu   -0.00022    0.00429   -0.01618
 46 Cu    0.01506   -0.05218    0.02294
 47 Cu    0.00040   -0.00096   -0.00951
 48 H     0.02645   -0.02125    0.00319
 49 H     0.01844    0.00946   -0.07093
 50 H    -0.18601    0.10822   -0.04210
 51 H    -0.03298   -0.13441    0.55524
 52 H     1.11272   -0.73843    1.49161
 53 H    -0.00548    0.00185    0.00111
 54 H    -0.00057   -0.00128   -0.00011
 55 H     0.03791    0.30374   -0.00358
 56 H     0.25931   -0.68193   -0.04397
 57 H     0.01532   -0.02112   -0.00588
 58 H    -0.00799    0.00755    0.00493
 59 H     0.00619   -0.01115   -0.00306
 60 H    -0.00695   -0.01089    0.00568
 61 H     0.00302    0.00320    0.00389
 62 H    -0.00093   -0.00363    0.01374
 63 H     0.00574    0.00401   -0.02306
 64 H    -0.03031    0.03266   -0.00533
 65 O    -0.10976   -0.00683    0.10260
 66 O    -0.42595    0.12650   -2.09354
 67 O    -0.01495    0.03823    0.02494
 68 O    -0.56501    1.04479   -0.81514
 69 O     0.01363    0.02456   -0.01164
 70 O     0.01462   -0.06030    0.04529
 71 O    -0.11353    0.03675    0.04382
 72 O    -0.00028   -0.00496   -0.00913

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166101    1.481690   14.195178    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451941    3.703151   14.196823    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736653    1.481422   14.199507    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015814    3.705510   14.210365    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308425    4.439931   16.307870    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022511    2.215945   16.315691    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733933    4.443098   16.348292    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451586    2.212467   16.301316    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735187    5.928372   14.201758    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021831    8.155008   14.200611    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304404    5.927591   14.204685    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588110    8.157244   14.198324    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589729    6.674154   16.296877    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306258    8.903569   16.307295    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023018    6.673696   16.300901    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303624    1.479499   14.198635    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593253    3.706612   14.201295    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165727    4.444192   16.301131    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591910    2.218458   16.297593    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164872    5.931457   14.193794    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450552    8.150429   14.199581    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735331    8.895719   16.290573    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448229    6.670970   16.315054    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164394    8.896876   16.286154    ( 0.0000,  0.0000,  0.0000)
  48 H      0.202673    1.267214   20.033890    ( 0.0000,  0.0000,  0.0000)
  49 H      7.069236    2.137754   19.008725    ( 0.0000,  0.0000,  0.0000)
  50 H      5.885583    2.098640   20.770848    ( 0.0000,  0.0000,  0.0000)
  51 H      2.855989    4.265934   20.020994    ( 0.0000,  0.0000,  0.0000)
  52 H      3.555727    4.482624   18.483512    ( 0.0000,  0.0000,  0.0000)
  53 H      0.604714    3.588095   20.056442    ( 0.0000,  0.0000,  0.0000)
  54 H      0.997926    4.646614   18.971333    ( 0.0000,  0.0000,  0.0000)
  55 H      4.459542    1.291613   20.699818    ( 0.0000,  0.0000,  0.0000)
  56 H      4.406717    3.097981   20.530539    ( 0.0000,  0.0000,  0.0000)
  57 H      0.488828    5.927162   20.725733    ( 0.0000,  0.0000,  0.0000)
  58 H      6.821925    6.702314   20.960538    ( 0.0000,  0.0000,  0.0000)
  59 H      2.797911    8.877687   20.031487    ( 0.0000,  0.0000,  0.0000)
  60 H      3.998084    8.982776   19.000041    ( 0.0000,  0.0000,  0.0000)
  61 H      0.679047    7.944421   20.404105    ( 0.0000,  0.0000,  0.0000)
  62 H      1.011149    8.615336   18.953826    ( 0.0000,  0.0000,  0.0000)
  63 H      4.678613    5.738963   20.486623    ( 0.0000,  0.0000,  0.0000)
  64 H      4.630473    7.327687   20.526045    ( 0.0000,  0.0000,  0.0000)
  65 O      7.346336    2.129318   19.970194    ( 0.0000,  0.0000,  0.0000)
  66 O      3.848461    4.234582   19.839167    ( 0.0000,  0.0000,  0.0000)
  67 O      1.111299    8.816841   19.922067    ( 0.0000,  0.0000,  0.0000)
  68 O      4.897816    2.164606   21.075512    ( 0.0000,  0.0000,  0.0000)
  69 O      0.121665    6.797132   21.059791    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821324    8.911559   19.975738    ( 0.0000,  0.0000,  0.0000)
  71 O      1.116726    4.452448   19.938573    ( 0.0000,  0.0000,  0.0000)
  72 O      5.156127    6.547299   20.842427    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:39:18  -3.29   +inf  -265.607941    3             
iter:   2  17:40:21  -3.95  -2.90  -265.582354    3             
iter:   3  17:41:24  -4.19  -2.91  -265.572043    3             
iter:   4  17:42:27  -4.18  -3.05  -265.544906    3             
iter:   5  17:43:30  -4.62  -3.27  -265.540934    3             
iter:   6  17:44:33  -4.86  -3.45  -265.539741    3             
iter:   7  17:45:37  -5.24  -3.62  -265.539881    2             
iter:   8  17:46:40  -5.98  -3.65  -265.539511    2             
iter:   9  17:47:44  -5.41  -3.76  -265.538916    3             
iter:  10  17:48:47  -6.95  -3.94  -265.538823    2             
iter:  11  17:49:50  -6.04  -4.17  -265.538817    2             
iter:  12  17:50:53  -6.54  -4.33  -265.538927    2             
iter:  13  17:51:56  -6.78  -4.31  -265.538815    2             
iter:  14  17:53:00  -6.83  -4.56  -265.538811    2             
iter:  15  17:54:03  -7.20  -4.64  -265.538836    2             
iter:  16  17:55:06  -7.46  -4.80  -265.538813    2             

Converged after 16 iterations.

Dipole moment: (23.455770, 7.169639, -0.175502) |e|*Ang

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

Kinetic:       -627.501186
Potential:     +470.875387
External:        +0.000000
XC:            -119.579635
Entropy (-ST):   -0.557708
Local:          +10.945475
--------------------------
Free energy:   -265.817667
Extrapolated:  -265.538813

Fermi level: -2.47381

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.74420    0.23431
  0   295     -2.66575    0.21802
  0   296     -2.64523    0.21185
  0   297     -2.50703    0.14558

  1   294     -2.77970    0.23879
  1   295     -2.75705    0.23610
  1   296     -2.71057    0.22858
  1   297     -2.60268    0.19598



Forces in eV/Ang:
  0 Cu    0.00418   -0.00205    0.03421
  1 Cu    0.00434    0.00044    0.04169
  2 Cu   -0.00824   -0.00173    0.04009
  3 Cu   -0.00204    0.00500    0.04502
  4 Cu    0.01323   -0.00160   -0.01844
  5 Cu    0.00625   -0.00680   -0.00510
  6 Cu   -0.00462    0.00890    0.00894
  7 Cu   -0.00292   -0.00499   -0.00001
  8 Cu    0.00771    0.00056    0.00512
  9 Cu    0.01267    0.01725    0.01984
 10 Cu   -0.00310    0.00546    0.00395
 11 Cu   -0.00267    0.00610   -0.00350
 12 Cu    0.01263    0.00515   -0.01294
 13 Cu    0.00833   -0.00926   -0.02592
 14 Cu   -0.09462    0.04204    0.42434
 15 Cu    0.00139    0.03750    0.01424
 16 Cu   -0.00346   -0.00131    0.04220
 17 Cu    0.00250    0.01144    0.03094
 18 Cu   -0.00107   -0.00010    0.04066
 19 Cu   -0.00051    0.00605    0.04404
 20 Cu   -0.00068   -0.00984   -0.00593
 21 Cu    0.00700   -0.00631    0.00242
 22 Cu   -0.00924    0.00088   -0.01152
 23 Cu   -0.00628   -0.01829    0.02052
 24 Cu    0.00134   -0.01049    0.00253
 25 Cu   -0.01328   -0.00218   -0.00055
 26 Cu   -0.00454    0.00242   -0.00696
 27 Cu    0.02512   -0.00748    0.00079
 28 Cu    0.00248   -0.00526   -0.00482
 29 Cu   -0.02894   -0.02131    0.02028
 30 Cu    0.00536    0.00024    0.04666
 31 Cu   -0.00093   -0.00540    0.03370
 32 Cu    0.00175    0.00001   -0.00109
 33 Cu   -0.00407    0.00138   -0.03174
 34 Cu   -0.00402    0.00978    0.00364
 35 Cu   -0.01012   -0.00135    0.00045
 36 Cu    0.04811    0.00470    0.00946
 37 Cu   -0.00665   -0.00634   -0.01419
 38 Cu    0.00562   -0.00018    0.04469
 39 Cu   -0.00081    0.00321    0.04567
 40 Cu   -0.00230    0.00509   -0.02087
 41 Cu    0.00650    0.00105   -0.01696
 42 Cu    0.00486    0.00065   -0.01540
 43 Cu    0.02043   -0.00840    0.03536
 44 Cu    0.00392   -0.00096   -0.00634
 45 Cu   -0.00094    0.00328   -0.01419
 46 Cu    0.01311   -0.04231    0.01511
 47 Cu    0.00096   -0.00120   -0.00896
 48 H     0.02591   -0.02739    0.01222
 49 H     0.08060    0.01559    0.14382
 50 H    -0.19930    0.24051   -0.08089
 51 H    -0.06644   -0.06024    0.39403
 52 H     1.13951   -0.80518    1.88073
 53 H    -0.01627    0.00631   -0.00396
 54 H    -0.00129    0.00842   -0.06199
 55 H    -0.11509    0.29713   -0.07657
 56 H     0.35684   -0.77006   -0.10369
 57 H    -0.00338    0.02092   -0.00081
 58 H     0.02770    0.01403   -0.00005
 59 H    -0.02474   -0.01061   -0.00229
 60 H     0.00012   -0.01165   -0.02304
 61 H     0.01110    0.02516   -0.01033
 62 H    -0.00198   -0.00499   -0.02953
 63 H     0.06383    0.11458   -0.01578
 64 H    -0.04640    0.04843   -0.02494
 65 O    -0.22585   -0.02727   -0.09266
 66 O    -0.50642    0.30163   -2.34982
 67 O    -0.01620    0.02827    0.07254
 68 O    -0.35556    0.79393   -0.66087
 69 O     0.00015   -0.02886   -0.01087
 70 O     0.07682   -0.00564    0.10670
 71 O    -0.10697    0.02019    0.13046
 72 O    -0.05767   -0.14483   -0.02069

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166326    1.481787   14.195041    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.452368    3.703728   14.197150    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736556    1.481670   14.199375    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015330    3.705911   14.210572    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.309160    4.440273   16.306630    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022822    2.215301   16.313902    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730031    4.444887   16.367243    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451569    2.213152   16.300816    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735033    5.927732   14.202160    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021809    8.154577   14.200451    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303813    5.927464   14.204393    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587944    8.157418   14.197772    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590128    6.674268   16.296022    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306303    8.903651   16.306365    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.022433    6.673371   16.301021    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303467    1.479860   14.198469    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593270    3.706762   14.201518    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.167481    4.444547   16.301781    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591713    2.218273   16.296105    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165541    5.931193   14.194511    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450681    8.149965   14.199519    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735315    8.895726   16.289201    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448625    6.669498   16.315993    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164287    8.896781   16.284997    ( 0.0000,  0.0000,  0.0000)
  48 H      0.206167    1.264957   20.033887    ( 0.0000,  0.0000,  0.0000)
  49 H      7.067888    2.136025   19.011571    ( 0.0000,  0.0000,  0.0000)
  50 H      5.878938    2.101851   20.777541    ( 0.0000,  0.0000,  0.0000)
  51 H      2.858188    4.261309   20.035383    ( 0.0000,  0.0000,  0.0000)
  52 H      3.554428    4.481750   18.490077    ( 0.0000,  0.0000,  0.0000)
  53 H      0.605270    3.587331   20.057356    ( 0.0000,  0.0000,  0.0000)
  54 H      0.997311    4.647496   18.973288    ( 0.0000,  0.0000,  0.0000)
  55 H      4.461655    1.301059   20.705866    ( 0.0000,  0.0000,  0.0000)
  56 H      4.409069    3.089006   20.520108    ( 0.0000,  0.0000,  0.0000)
  57 H      0.487933    5.925814   20.727992    ( 0.0000,  0.0000,  0.0000)
  58 H      6.819161    6.700613   20.960751    ( 0.0000,  0.0000,  0.0000)
  59 H      2.798161    8.871633   20.031768    ( 0.0000,  0.0000,  0.0000)
  60 H      3.998411    8.978551   19.001722    ( 0.0000,  0.0000,  0.0000)
  61 H      0.676736    7.940612   20.405168    ( 0.0000,  0.0000,  0.0000)
  62 H      1.009962    8.609732   18.954157    ( 0.0000,  0.0000,  0.0000)
  63 H      4.679441    5.734611   20.484372    ( 0.0000,  0.0000,  0.0000)
  64 H      4.628941    7.324185   20.526815    ( 0.0000,  0.0000,  0.0000)
  65 O      7.346462    2.127772   19.973994    ( 0.0000,  0.0000,  0.0000)
  66 O      3.837227    4.236707   19.773263    ( 0.0000,  0.0000,  0.0000)
  67 O      1.110263    8.813331   19.922436    ( 0.0000,  0.0000,  0.0000)
  68 O      4.882067    2.193622   21.056133    ( 0.0000,  0.0000,  0.0000)
  69 O      0.119475    6.797015   21.059654    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822128    8.903777   19.978212    ( 0.0000,  0.0000,  0.0000)
  71 O      1.112643    4.453718   19.941915    ( 0.0000,  0.0000,  0.0000)
  72 O      5.155886    6.542134   20.841711    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:58:49  -2.95   +inf  -265.950961    3             
iter:   2  17:59:52  -3.44  -2.66  -265.887203    3             
iter:   3  18:00:55  -3.87  -2.69  -265.835011    3             
iter:   4  18:01:59  -3.82  -2.95  -265.787040    4             
iter:   5  18:03:02  -4.26  -3.11  -265.778731    3             
iter:   6  18:04:06  -4.60  -3.26  -265.775697    3             
iter:   7  18:05:09  -4.72  -3.46  -265.776217    2             
iter:   8  18:06:12  -5.52  -3.47  -265.775175    2             
iter:   9  18:07:16  -4.89  -3.57  -265.774418    3             
iter:  10  18:08:19  -6.22  -3.77  -265.773913    2             
iter:  11  18:09:22  -5.67  -4.05  -265.773683    2             
iter:  12  18:10:26  -5.89  -4.04  -265.773908    2             
iter:  13  18:11:29  -6.18  -4.20  -265.773686    2             
iter:  14  18:12:32  -6.52  -4.42  -265.773728    2             
iter:  15  18:13:35  -7.24  -4.56  -265.773769    2             
iter:  16  18:14:38  -6.70  -4.64  -265.773677    2             
iter:  17  18:15:42  -7.39  -4.50  -265.773688    2             
iter:  18  18:16:45  -7.26  -4.72  -265.773724    2             
iter:  19  18:17:48  -8.04  -5.03  -265.773728    2             

Converged after 19 iterations.

Dipole moment: (23.564414, 8.185164, -0.055886) |e|*Ang

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

Kinetic:       -628.086736
Potential:     +471.270867
External:        +0.000000
XC:            -119.625820
Entropy (-ST):   -0.556617
Local:          +10.946269
--------------------------
Free energy:   -266.052037
Extrapolated:  -265.773728

Fermi level: -2.37657

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.64624    0.23421
  0   295     -2.57220    0.21903
  0   296     -2.55154    0.21298
  0   297     -2.41124    0.14646

  1   294     -2.68051    0.23858
  1   295     -2.66005    0.23613
  1   296     -2.61441    0.22879
  1   297     -2.50732    0.19677



Forces in eV/Ang:
  0 Cu    0.00413   -0.00231    0.03807
  1 Cu    0.00392    0.00100    0.04432
  2 Cu   -0.00665   -0.00188    0.04277
  3 Cu   -0.00135    0.00556    0.04769
  4 Cu    0.01288   -0.00068   -0.01551
  5 Cu    0.00630   -0.00775   -0.00533
  6 Cu   -0.00350    0.00860    0.00903
  7 Cu   -0.00263   -0.00587   -0.00015
  8 Cu    0.00651   -0.00071    0.00057
  9 Cu    0.01584    0.01641    0.03241
 10 Cu   -0.00336    0.00135   -0.00042
 11 Cu   -0.00747    0.00784    0.01127
 12 Cu   -0.00010    0.00299   -0.00096
 13 Cu    0.00150    0.00389   -0.01140
 14 Cu   -0.05803    0.02739    0.23718
 15 Cu    0.00321    0.03673    0.01987
 16 Cu   -0.00295   -0.00123    0.04501
 17 Cu    0.00256    0.00944    0.03484
 18 Cu   -0.00106    0.00046    0.04287
 19 Cu   -0.00112    0.00526    0.04678
 20 Cu   -0.00035   -0.00951   -0.00719
 21 Cu    0.00601   -0.00644    0.00508
 22 Cu   -0.00862    0.00148   -0.01024
 23 Cu   -0.00586   -0.02083    0.03303
 24 Cu    0.00188   -0.00678   -0.00072
 25 Cu   -0.00601    0.00048   -0.00200
 26 Cu   -0.00338    0.00023   -0.00796
 27 Cu    0.02460   -0.01000    0.00898
 28 Cu    0.00151   -0.00775    0.00391
 29 Cu   -0.02888   -0.02410    0.02419
 30 Cu    0.00381    0.00023    0.04917
 31 Cu   -0.00118   -0.00339    0.03811
 32 Cu    0.00138    0.00061   -0.00227
 33 Cu   -0.00485    0.00152   -0.02946
 34 Cu   -0.00251    0.00712   -0.00287
 35 Cu   -0.00900   -0.00097   -0.00526
 36 Cu    0.03447    0.00159    0.01430
 37 Cu   -0.00359   -0.00230    0.00258
 38 Cu    0.00512    0.00021    0.04712
 39 Cu   -0.00032    0.00246    0.04847
 40 Cu   -0.00274    0.00484   -0.01987
 41 Cu    0.00656    0.00116   -0.01468
 42 Cu    0.00511    0.00041   -0.01173
 43 Cu    0.01286   -0.00541    0.02876
 44 Cu    0.00230    0.00180   -0.00911
 45 Cu   -0.00248    0.00200    0.00081
 46 Cu    0.01095   -0.03069    0.01729
 47 Cu    0.00400   -0.00220    0.00233
 48 H    -0.00494   -0.00224    0.01204
 49 H     0.08665    0.02208    0.15590
 50 H    -0.16385    0.40420   -0.16410
 51 H     0.05727    0.03413    0.08557
 52 H     1.15883   -0.89991    2.42238
 53 H    -0.04137   -0.00379   -0.00676
 54 H     0.00975    0.00402   -0.05460
 55 H    -0.29423    0.29011   -0.17366
 56 H     0.44491   -0.79662   -0.22175
 57 H    -0.01626    0.03604   -0.00895
 58 H     0.06533    0.01408   -0.00861
 59 H    -0.02865   -0.00932    0.00324
 60 H     0.00836   -0.01496   -0.02091
 61 H     0.02021    0.05042   -0.02436
 62 H     0.00151    0.00588   -0.03800
 63 H     0.07998    0.15513   -0.06020
 64 H    -0.02912    0.00597   -0.02757
 65 O    -0.27006   -0.08937   -0.07615
 66 O    -0.76278    0.50455   -2.35107
 67 O    -0.01602    0.01646    0.08375
 68 O    -0.12712    0.41786   -0.35041
 69 O    -0.02395   -0.05408    0.00965
 70 O     0.11524    0.07727    0.14199
 71 O    -0.08536    0.02617    0.15272
 72 O    -0.10661   -0.15108   -0.00559

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166339    1.481795   14.195015    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.452426    3.703777   14.197226    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736546    1.481685   14.199357    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015245    3.705967   14.210680    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.309201    4.440294   16.306532    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022840    2.215275   16.313765    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729705    4.445061   16.368426    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451568    2.213183   16.300760    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735028    5.927656   14.202242    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021808    8.154551   14.200430    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303780    5.927459   14.204368    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587932    8.157427   14.197723    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590153    6.674274   16.295955    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306307    8.903648   16.306300    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.022400    6.673347   16.301020    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303462    1.479878   14.198428    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593288    3.706780   14.201522    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.167603    4.444570   16.301866    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591701    2.218269   16.296019    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165575    5.931177   14.194556    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450689    8.149925   14.199514    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735308    8.895725   16.289111    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448657    6.669399   16.316098    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164287    8.896767   16.284916    ( 0.0000,  0.0000,  0.0000)
  48 H      0.206411    1.264809   20.033910    ( 0.0000,  0.0000,  0.0000)
  49 H      7.067890    2.135885   19.012349    ( 0.0000,  0.0000,  0.0000)
  50 H      5.878372    2.102687   20.777953    ( 0.0000,  0.0000,  0.0000)
  51 H      2.858897    4.261206   20.035362    ( 0.0000,  0.0000,  0.0000)
  52 H      3.553642    4.481847   18.490308    ( 0.0000,  0.0000,  0.0000)
  53 H      0.605241    3.587242   20.057440    ( 0.0000,  0.0000,  0.0000)
  54 H      0.997292    4.647585   18.973389    ( 0.0000,  0.0000,  0.0000)
  55 H      4.461220    1.301842   20.706115    ( 0.0000,  0.0000,  0.0000)
  56 H      4.408953    3.089266   20.518321    ( 0.0000,  0.0000,  0.0000)
  57 H      0.487783    5.925815   20.728207    ( 0.0000,  0.0000,  0.0000)
  58 H      6.819043    6.700470   20.960750    ( 0.0000,  0.0000,  0.0000)
  59 H      2.798128    8.871083   20.031815    ( 0.0000,  0.0000,  0.0000)
  60 H      3.998473    8.978160   19.001840    ( 0.0000,  0.0000,  0.0000)
  61 H      0.676541    7.940320   20.405230    ( 0.0000,  0.0000,  0.0000)
  62 H      1.009855    8.609230   18.954091    ( 0.0000,  0.0000,  0.0000)
  63 H      4.679648    5.734452   20.484108    ( 0.0000,  0.0000,  0.0000)
  64 H      4.628811    7.323800   20.526857    ( 0.0000,  0.0000,  0.0000)
  65 O      7.346262    2.127464   19.973877    ( 0.0000,  0.0000,  0.0000)
  66 O      3.836191    4.236873   19.769194    ( 0.0000,  0.0000,  0.0000)
  67 O      1.110176    8.812925   19.922565    ( 0.0000,  0.0000,  0.0000)
  68 O      4.881973    2.194180   21.055827    ( 0.0000,  0.0000,  0.0000)
  69 O      0.119201    6.796854   21.059661    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822369    8.903369   19.978581    ( 0.0000,  0.0000,  0.0000)
  71 O      1.112331    4.453829   19.942431    ( 0.0000,  0.0000,  0.0000)
  72 O      5.155657    6.541364   20.841621    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:20:27  -5.37   +inf  -265.786414    3             
iter:   2  18:21:31  -6.48  -3.95  -265.786107    3             
iter:   3  18:22:34  -5.98  -4.10  -265.786040    3             
iter:   4  18:23:37  -6.42  -4.11  -265.785806    2             
iter:   5  18:24:40  -6.67  -4.21  -265.785716    2             
iter:   6  18:25:43  -6.96  -4.44  -265.785730    2             
iter:   7  18:26:47  -7.15  -4.65  -265.785768    2             
iter:   8  18:27:50  -8.24  -4.68  -265.785755    2             

Converged after 8 iterations.

Dipole moment: (23.570318, 8.261924, -0.051707) |e|*Ang

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

Kinetic:       -628.127881
Potential:     +471.307657
External:        +0.000000
XC:            -119.641156
Entropy (-ST):   -0.556523
Local:          +10.953886
--------------------------
Free energy:   -266.064017
Extrapolated:  -265.785755

Fermi level: -2.37292

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.64249    0.23419
  0   295     -2.56867    0.21907
  0   296     -2.54802    0.21302
  0   297     -2.40762    0.14647

  1   294     -2.67678    0.23857
  1   295     -2.65645    0.23614
  1   296     -2.61082    0.22880
  1   297     -2.50370    0.19678



Forces in eV/Ang:
  0 Cu    0.00409   -0.00221    0.03752
  1 Cu    0.00401    0.00018    0.04412
  2 Cu   -0.00680   -0.00181    0.04232
  3 Cu   -0.00149    0.00480    0.04756
  4 Cu    0.01272   -0.00042   -0.01326
  5 Cu    0.00633   -0.00801   -0.00500
  6 Cu   -0.00357    0.00880    0.01031
  7 Cu   -0.00299   -0.00599    0.00000
  8 Cu    0.00687   -0.00041    0.00033
  9 Cu    0.01620    0.01647    0.03241
 10 Cu   -0.00373    0.00202   -0.00083
 11 Cu   -0.00764    0.00839    0.01191
 12 Cu   -0.00314    0.00301    0.00135
 13 Cu   -0.00018    0.00700   -0.00990
 14 Cu   -0.05400    0.02550    0.21435
 15 Cu    0.00465    0.03849    0.02227
 16 Cu   -0.00279   -0.00135    0.04491
 17 Cu    0.00267    0.01025    0.03457
 18 Cu   -0.00117    0.00039    0.04304
 19 Cu   -0.00105    0.00610    0.04653
 20 Cu   -0.00028   -0.00953   -0.00690
 21 Cu    0.00560   -0.00666    0.00751
 22 Cu   -0.00834    0.00151   -0.00896
 23 Cu   -0.00575   -0.02131    0.03311
 24 Cu    0.00141   -0.00727   -0.00110
 25 Cu   -0.00603   -0.00029   -0.00174
 26 Cu   -0.00272   -0.00043   -0.00766
 27 Cu    0.02403   -0.01107    0.01241
 28 Cu    0.00137   -0.00800    0.00677
 29 Cu   -0.02931   -0.02667    0.02576
 30 Cu    0.00399    0.00033    0.04852
 31 Cu   -0.00113   -0.00421    0.03769
 32 Cu    0.00170    0.00066   -0.00232
 33 Cu   -0.00462    0.00163   -0.02812
 34 Cu   -0.00250    0.00784   -0.00295
 35 Cu   -0.00917   -0.00045   -0.00561
 36 Cu    0.03487    0.00147    0.01787
 37 Cu   -0.00347   -0.00083    0.00552
 38 Cu    0.00507    0.00015    0.04712
 39 Cu   -0.00050    0.00327    0.04840
 40 Cu   -0.00243    0.00481   -0.01927
 41 Cu    0.00619    0.00109   -0.01363
 42 Cu    0.00524    0.00036   -0.00919
 43 Cu    0.01281   -0.00563    0.02781
 44 Cu    0.00213    0.00157   -0.00954
 45 Cu   -0.00261    0.00239    0.00559
 46 Cu    0.01161   -0.03187    0.01881
 47 Cu    0.00429   -0.00214    0.00573
 48 H    -0.00753    0.00024    0.01020
 49 H     0.07765    0.02118    0.12188
 50 H    -0.14554    0.40008   -0.16996
 51 H     0.03585    0.03696    0.08086
 52 H     1.16225   -0.90579    2.44413
 53 H    -0.04220   -0.00364   -0.00679
 54 H     0.01031    0.00166   -0.04094
 55 H    -0.29406    0.28278   -0.17667
 56 H     0.45280   -0.81004   -0.21615
 57 H    -0.01504    0.02969   -0.01143
 58 H     0.06199    0.01254   -0.00968
 59 H    -0.02124   -0.01117    0.00313
 60 H     0.00781   -0.01729   -0.01392
 61 H     0.01959    0.04926   -0.02431
 62 H     0.00233    0.00647   -0.03095
 63 H     0.07167    0.14096   -0.07040
 64 H    -0.02658   -0.00065   -0.02613
 65 O    -0.25532   -0.09069   -0.04541
 66 O    -0.74832    0.51511   -2.35844
 67 O    -0.01386    0.01671    0.07711
 68 O    -0.15674    0.44774   -0.35200
 69 O    -0.02330   -0.04794    0.01496
 70 O     0.10632    0.07647    0.13387
 71 O    -0.08963    0.02709    0.14109
 72 O    -0.10317   -0.13313    0.00125

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166366    1.481812   14.194965    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.452545    3.703875   14.197379    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736527    1.481718   14.199319    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015074    3.706081   14.210902    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.309275    4.440337   16.306340    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022871    2.215233   16.313491    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729054    4.445407   16.370773    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451570    2.213250   16.300654    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735018    5.927501   14.202409    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021804    8.154496   14.200386    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303711    5.927448   14.204319    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587910    8.157444   14.197624    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590200    6.674282   16.295830    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306312    8.903641   16.306176    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.022332    6.673291   16.301022    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303450    1.479916   14.198347    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593323    3.706818   14.201529    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.167848    4.444615   16.302047    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591679    2.218264   16.295852    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165642    5.931145   14.194646    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450705    8.149842   14.199502    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735294    8.895723   16.288944    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448726    6.669196   16.316315    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164288    8.896738   16.284763    ( 0.0000,  0.0000,  0.0000)
  48 H      0.206895    1.264521   20.033952    ( 0.0000,  0.0000,  0.0000)
  49 H      7.067872    2.135603   19.013822    ( 0.0000,  0.0000,  0.0000)
  50 H      5.877282    2.104348   20.778769    ( 0.0000,  0.0000,  0.0000)
  51 H      2.860277    4.260993   20.035318    ( 0.0000,  0.0000,  0.0000)
  52 H      3.552071    4.482029   18.490717    ( 0.0000,  0.0000,  0.0000)
  53 H      0.605178    3.587062   20.057608    ( 0.0000,  0.0000,  0.0000)
  54 H      0.997256    4.647758   18.973629    ( 0.0000,  0.0000,  0.0000)
  55 H      4.460354    1.303396   20.706609    ( 0.0000,  0.0000,  0.0000)
  56 H      4.408697    3.089816   20.514714    ( 0.0000,  0.0000,  0.0000)
  57 H      0.487486    5.925801   20.728633    ( 0.0000,  0.0000,  0.0000)
  58 H      6.818799    6.700180   20.960747    ( 0.0000,  0.0000,  0.0000)
  59 H      2.798081    8.869974   20.031908    ( 0.0000,  0.0000,  0.0000)
  60 H      3.998597    8.977369   19.002096    ( 0.0000,  0.0000,  0.0000)
  61 H      0.676147    7.939727   20.405358    ( 0.0000,  0.0000,  0.0000)
  62 H      1.009640    8.608223   18.953977    ( 0.0000,  0.0000,  0.0000)
  63 H      4.680044    5.734095   20.483555    ( 0.0000,  0.0000,  0.0000)
  64 H      4.628557    7.323012   20.526946    ( 0.0000,  0.0000,  0.0000)
  65 O      7.345909    2.126843   19.973719    ( 0.0000,  0.0000,  0.0000)
  66 O      3.834181    4.237192   19.761084    ( 0.0000,  0.0000,  0.0000)
  67 O      1.110007    8.812112   19.922807    ( 0.0000,  0.0000,  0.0000)
  68 O      4.881705    2.195383   21.055207    ( 0.0000,  0.0000,  0.0000)
  69 O      0.118652    6.796549   21.059686    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822826    8.902540   19.979296    ( 0.0000,  0.0000,  0.0000)
  71 O      1.111692    4.454057   19.943434    ( 0.0000,  0.0000,  0.0000)
  72 O      5.155203    6.539864   20.841451    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:32:00  -4.76   +inf  -265.811223    3             
iter:   2  18:33:04  -5.86  -3.66  -265.810070    3             
iter:   3  18:34:07  -5.45  -3.84  -265.809489    3             
iter:   4  18:35:10  -5.87  -3.90  -265.809262    2             
iter:   5  18:36:13  -6.26  -3.83  -265.808970    2             
iter:   6  18:37:16  -6.16  -4.18  -265.808980    2             
iter:   7  18:38:20  -6.87  -4.39  -265.809026    2             
iter:   8  18:39:23  -7.46  -4.39  -265.808988    2             

Converged after 8 iterations.

Dipole moment: (23.582820, 8.417693, -0.042979) |e|*Ang

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

Kinetic:       -628.101564
Potential:     +471.287134
External:        +0.000000
XC:            -119.676838
Entropy (-ST):   -0.556398
Local:          +10.960480
--------------------------
Free energy:   -266.087187
Extrapolated:  -265.808988

Fermi level: -2.36517

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.63454    0.23416
  0   295     -2.56121    0.21914
  0   296     -2.54055    0.21311
  0   297     -2.39997    0.14653

  1   294     -2.66887    0.23855
  1   295     -2.64876    0.23615
  1   296     -2.60318    0.22882
  1   297     -2.49616    0.19687



Forces in eV/Ang:
  0 Cu    0.00426   -0.00229    0.04037
  1 Cu    0.00386    0.00073    0.04675
  2 Cu   -0.00675   -0.00187    0.04512
  3 Cu   -0.00125    0.00538    0.05008
  4 Cu    0.01289   -0.00041   -0.01354
  5 Cu    0.00625   -0.00829   -0.00511
  6 Cu   -0.00349    0.00860    0.01009
  7 Cu   -0.00255   -0.00630    0.00010
  8 Cu    0.00658   -0.00047   -0.00066
  9 Cu    0.01572    0.01606    0.03414
 10 Cu   -0.00339    0.00135   -0.00131
 11 Cu   -0.00735    0.00782    0.01330
 12 Cu   -0.00484    0.00287    0.00663
 13 Cu   -0.00221    0.00957   -0.00551
 14 Cu   -0.04878    0.02287    0.18682
 15 Cu    0.00565    0.03973    0.02664
 16 Cu   -0.00294   -0.00117    0.04723
 17 Cu    0.00254    0.00970    0.03743
 18 Cu   -0.00106    0.00040    0.04548
 19 Cu   -0.00105    0.00552    0.04916
 20 Cu   -0.00014   -0.00917   -0.00709
 21 Cu    0.00565   -0.00659    0.00702
 22 Cu   -0.00839    0.00175   -0.00972
 23 Cu   -0.00588   -0.02053    0.03467
 24 Cu    0.00147   -0.00674   -0.00187
 25 Cu   -0.00528    0.00029   -0.00190
 26 Cu   -0.00287   -0.00049   -0.00883
 27 Cu    0.02417   -0.01336    0.01730
 28 Cu   -0.00006   -0.00836    0.01010
 29 Cu   -0.03003   -0.02798    0.02925
 30 Cu    0.00378    0.00026    0.05155
 31 Cu   -0.00123   -0.00356    0.04066
 32 Cu    0.00133    0.00062   -0.00206
 33 Cu   -0.00488    0.00153   -0.02827
 34 Cu   -0.00256    0.00745   -0.00404
 35 Cu   -0.00906   -0.00070   -0.00588
 36 Cu    0.03324    0.00114    0.02281
 37 Cu   -0.00275    0.00153    0.00947
 38 Cu    0.00512    0.00027    0.04943
 39 Cu   -0.00038    0.00261    0.05093
 40 Cu   -0.00284    0.00493   -0.01931
 41 Cu    0.00645    0.00111   -0.01354
 42 Cu    0.00522    0.00039   -0.00948
 43 Cu    0.01221   -0.00533    0.02721
 44 Cu    0.00225    0.00171   -0.01019
 45 Cu   -0.00249    0.00252    0.01201
 46 Cu    0.01166   -0.03137    0.02215
 47 Cu    0.00567   -0.00222    0.01062
 48 H    -0.01348    0.00385    0.00800
 49 H     0.06023    0.02020    0.05897
 50 H    -0.11030    0.39124   -0.18315
 51 H    -0.00677    0.04367    0.06917
 52 H     1.16532   -0.91628    2.48126
 53 H    -0.04407   -0.00334   -0.00611
 54 H     0.01236   -0.00257   -0.01685
 55 H    -0.29332    0.26643   -0.18397
 56 H     0.46956   -0.83443   -0.20407
 57 H    -0.01274    0.01800   -0.01601
 58 H     0.05610    0.00964   -0.01121
 59 H    -0.00794   -0.01239    0.00433
 60 H     0.00799   -0.01945   -0.00140
 61 H     0.01904    0.04860   -0.02382
 62 H     0.00394    0.00913   -0.01777
 63 H     0.05569    0.11492   -0.08868
 64 H    -0.02158   -0.01206   -0.02350
 65 O    -0.23319   -0.09168    0.01567
 66 O    -0.71197    0.51803   -2.35267
 67 O    -0.01055    0.01574    0.06281
 68 O    -0.20860    0.49744   -0.35590
 69 O    -0.02239   -0.03614    0.02345
 70 O     0.09175    0.08108    0.12039
 71 O    -0.09211    0.02827    0.11838
 72 O    -0.09457   -0.09586    0.01337

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166408    1.481838   14.194885    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.452728    3.704026   14.197621    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736496    1.481768   14.199260    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.014808    3.706259   14.211251    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.309381    4.440403   16.306065    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022910    2.215180   16.313083    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728061    4.445936   16.374334    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451578    2.213360   16.300510    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735002    5.927263   14.202672    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021798    8.154413   14.200318    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303607    5.927431   14.204244    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587877    8.157469   14.197470    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590275    6.674284   16.295658    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306318    8.903628   16.305999    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.022225    6.673198   16.301040    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303432    1.479975   14.198219    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593377    3.706877   14.201540    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.168222    4.444681   16.302347    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591648    2.218266   16.295610    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165746    5.931096   14.194785    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450730    8.149713   14.199484    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735271    8.895722   16.288711    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448831    6.668884   16.316662    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164294    8.896693   16.284547    ( 0.0000,  0.0000,  0.0000)
  48 H      0.207609    1.264100   20.034008    ( 0.0000,  0.0000,  0.0000)
  49 H      7.067781    2.135168   19.015833    ( 0.0000,  0.0000,  0.0000)
  50 H      5.875742    2.106840   20.779966    ( 0.0000,  0.0000,  0.0000)
  51 H      2.862258    4.260653   20.035251    ( 0.0000,  0.0000,  0.0000)
  52 H      3.549713    4.482259   18.491199    ( 0.0000,  0.0000,  0.0000)
  53 H      0.605071    3.586785   20.057869    ( 0.0000,  0.0000,  0.0000)
  54 H      0.997209    4.648006   18.974088    ( 0.0000,  0.0000,  0.0000)
  55 H      4.459049    1.305710   20.707341    ( 0.0000,  0.0000,  0.0000)
  56 H      4.408258    3.090727   20.509171    ( 0.0000,  0.0000,  0.0000)
  57 H      0.487043    5.925738   20.729267    ( 0.0000,  0.0000,  0.0000)
  58 H      6.818408    6.699731   20.960739    ( 0.0000,  0.0000,  0.0000)
  59 H      2.798059    8.868281   20.032054    ( 0.0000,  0.0000,  0.0000)
  60 H      3.998782    8.976156   19.002532    ( 0.0000,  0.0000,  0.0000)
  61 H      0.675543    7.938815   20.405557    ( 0.0000,  0.0000,  0.0000)
  62 H      1.009318    8.606696   18.953854    ( 0.0000,  0.0000,  0.0000)
  63 H      4.680594    5.733450   20.482656    ( 0.0000,  0.0000,  0.0000)
  64 H      4.628187    7.321773   20.527094    ( 0.0000,  0.0000,  0.0000)
  65 O      7.345478    2.125897   19.973690    ( 0.0000,  0.0000,  0.0000)
  66 O      3.831331    4.237590   19.748940    ( 0.0000,  0.0000,  0.0000)
  67 O      1.109760    8.810870   19.923124    ( 0.0000,  0.0000,  0.0000)
  68 O      4.881097    2.197422   21.054239    ( 0.0000,  0.0000,  0.0000)
  69 O      0.117817    6.796131   21.059748    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823461    8.901272   19.980323    ( 0.0000,  0.0000,  0.0000)
  71 O      1.110704    4.454416   19.944879    ( 0.0000,  0.0000,  0.0000)
  72 O      5.154537    6.537709   20.841221    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:45:44  -4.45   +inf  -265.846374    3             
iter:   2  18:46:47  -5.44  -3.46  -265.844578    3             
iter:   3  18:47:51  -5.35  -3.71  -265.844244    3             
iter:   4  18:48:54  -5.44  -3.50  -265.842774    3             
iter:   5  18:49:57  -5.70  -3.81  -265.842230    3             
iter:   6  18:51:00  -6.17  -4.03  -265.842178    2             
iter:   7  18:52:03  -6.38  -4.25  -265.842281    2             
iter:   8  18:53:07  -7.75  -4.27  -265.842244    2             

Converged after 8 iterations.

Dipole moment: (23.604547, 8.655008, -0.029224) |e|*Ang

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

Kinetic:       -628.168452
Potential:     +471.351122
External:        +0.000000
XC:            -119.713196
Entropy (-ST):   -0.556188
Local:          +10.966376
--------------------------
Free energy:   -266.120338
Extrapolated:  -265.842244

Fermi level: -2.35407

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.62307    0.23411
  0   295     -2.55052    0.21926
  0   296     -2.52987    0.21324
  0   297     -2.38898    0.14660

  1   294     -2.65757    0.23853
  1   295     -2.63768    0.23615
  1   296     -2.59227    0.22886
  1   297     -2.48509    0.19689



Forces in eV/Ang:
  0 Cu    0.00417   -0.00208    0.03856
  1 Cu    0.00412   -0.00076    0.04527
  2 Cu   -0.00679   -0.00171    0.04324
  3 Cu   -0.00157    0.00395    0.04883
  4 Cu    0.01256    0.00015   -0.00995
  5 Cu    0.00628   -0.00866   -0.00514
  6 Cu   -0.00379    0.00911    0.01191
  7 Cu   -0.00323   -0.00639   -0.00042
  8 Cu    0.00745    0.00025   -0.00038
  9 Cu    0.01676    0.01645    0.03543
 10 Cu   -0.00410    0.00249   -0.00145
 11 Cu   -0.00826    0.00910    0.01546
 12 Cu   -0.00764    0.00301    0.00789
 13 Cu   -0.00357    0.01289   -0.00375
 14 Cu   -0.03919    0.01871    0.14060
 15 Cu    0.00593    0.03948    0.02717
 16 Cu   -0.00241   -0.00148    0.04604
 17 Cu    0.00271    0.01085    0.03591
 18 Cu   -0.00119    0.00028    0.04488
 19 Cu   -0.00092    0.00704    0.04766
 20 Cu   -0.00010   -0.00929   -0.00742
 21 Cu    0.00478   -0.00699    0.01092
 22 Cu   -0.00790    0.00183   -0.00784
 23 Cu   -0.00580   -0.02185    0.03616
 24 Cu    0.00048   -0.00766   -0.00173
 25 Cu   -0.00512   -0.00105   -0.00069
 26 Cu   -0.00164   -0.00190   -0.00768
 27 Cu    0.02333   -0.01433    0.02053
 28 Cu    0.00039   -0.00908    0.01402
 29 Cu   -0.02897   -0.02939    0.02878
 30 Cu    0.00390    0.00048    0.04924
 31 Cu   -0.00117   -0.00482    0.03894
 32 Cu    0.00196    0.00072   -0.00324
 33 Cu   -0.00426    0.00176   -0.02630
 34 Cu   -0.00274    0.00895   -0.00350
 35 Cu   -0.00928    0.00036   -0.00543
 36 Cu    0.02917    0.00074    0.02322
 37 Cu   -0.00208    0.00314    0.01316
 38 Cu    0.00474    0.00009    0.04843
 39 Cu   -0.00068    0.00415    0.04976
 40 Cu   -0.00222    0.00485   -0.01886
 41 Cu    0.00577    0.00075   -0.01206
 42 Cu    0.00557    0.00031   -0.00535
 43 Cu    0.01204   -0.00580    0.02655
 44 Cu    0.00206    0.00115   -0.01015
 45 Cu   -0.00312    0.00243    0.01729
 46 Cu    0.01059   -0.02876    0.02072
 47 Cu    0.00597   -0.00240    0.01522
 48 H    -0.02088    0.00666    0.00578
 49 H     0.03846    0.01875   -0.02069
 50 H    -0.06485    0.37886   -0.20099
 51 H    -0.05912    0.05369    0.04904
 52 H     1.16845   -0.93083    2.53052
 53 H    -0.04645   -0.00247   -0.00485
 54 H     0.01475   -0.00759    0.01291
 55 H    -0.29145    0.24481   -0.19394
 56 H     0.49414   -0.86958   -0.18500
 57 H    -0.01027    0.00343   -0.02172
 58 H     0.04773    0.00580   -0.01318
 59 H     0.00916   -0.01354    0.00643
 60 H     0.00883   -0.02188    0.01419
 61 H     0.01853    0.04856   -0.02333
 62 H     0.00589    0.01298   -0.00155
 63 H     0.03519    0.08201   -0.11283
 64 H    -0.01622   -0.02508   -0.02079
 65 O    -0.20550   -0.09094    0.09579
 66 O    -0.66445    0.52149   -2.33130
 67 O    -0.00600    0.01452    0.04450
 68 O    -0.27932    0.56519   -0.36294
 69 O    -0.01981   -0.02084    0.03479
 70 O     0.07200    0.08885    0.10375
 71 O    -0.09314    0.02832    0.09030
 72 O    -0.08168   -0.04777    0.03103

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166471    1.481877   14.194778    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.452988    3.704239   14.197968    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736452    1.481845   14.199183    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.014431    3.706511   14.211754    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.309513    4.440494   16.305700    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022954    2.215127   16.312533    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.726709    4.446657   16.379160    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451593    2.213516   16.300328    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734980    5.926925   14.203048    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021784    8.154292   14.200226    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303461    5.927403   14.204149    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587836    8.157498   14.197262    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590378    6.674276   16.295447    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306325    8.903601   16.305778    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.022080    6.673057   16.301075    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303405    1.480062   14.198045    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593452    3.706960   14.201560    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.168721    4.444769   16.302775    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591609    2.218279   16.295296    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165893    5.931024   14.194981    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450766    8.149532   14.199459    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735238    8.895720   16.288423    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448975    6.668463   16.317146    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164308    8.896629   16.284278    ( 0.0000,  0.0000,  0.0000)
  48 H      0.208538    1.263557   20.034072    ( 0.0000,  0.0000,  0.0000)
  49 H      7.067543    2.134571   19.018127    ( 0.0000,  0.0000,  0.0000)
  50 H      5.873875    2.110158   20.781498    ( 0.0000,  0.0000,  0.0000)
  51 H      2.864736    4.260156   20.035152    ( 0.0000,  0.0000,  0.0000)
  52 H      3.546627    4.482438   18.491586    ( 0.0000,  0.0000,  0.0000)
  53 H      0.604901    3.586408   20.058237    ( 0.0000,  0.0000,  0.0000)
  54 H      0.997162    4.648311   18.974883    ( 0.0000,  0.0000,  0.0000)
  55 H      4.457303    1.308761   20.708286    ( 0.0000,  0.0000,  0.0000)
  56 H      4.407556    3.092117   20.501519    ( 0.0000,  0.0000,  0.0000)
  57 H      0.486458    5.925577   20.730100    ( 0.0000,  0.0000,  0.0000)
  58 H      6.817842    6.699109   20.960723    ( 0.0000,  0.0000,  0.0000)
  59 H      2.798121    8.865976   20.032261    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999033    8.974500   19.003210    ( 0.0000,  0.0000,  0.0000)
  61 H      0.674713    7.937564   20.405839    ( 0.0000,  0.0000,  0.0000)
  62 H      1.008890    8.604642   18.953780    ( 0.0000,  0.0000,  0.0000)
  63 H      4.681240    5.732387   20.481325    ( 0.0000,  0.0000,  0.0000)
  64 H      4.627711    7.320025   20.527319    ( 0.0000,  0.0000,  0.0000)
  65 O      7.345088    2.124618   19.974059    ( 0.0000,  0.0000,  0.0000)
  66 O      3.827871    4.237924   19.732891    ( 0.0000,  0.0000,  0.0000)
  67 O      1.109446    8.809176   19.923459    ( 0.0000,  0.0000,  0.0000)
  68 O      4.879879    2.200600   21.052853    ( 0.0000,  0.0000,  0.0000)
  69 O      0.116691    6.795653   21.059879    ( 0.0000,  0.0000,  0.0000)
  70 O      3.824205    8.899544   19.981606    ( 0.0000,  0.0000,  0.0000)
  71 O      1.109345    4.454926   19.946689    ( 0.0000,  0.0000,  0.0000)
  72 O      5.153683    6.535031   20.840967    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:00:01  -4.20   +inf  -265.891069    3             
iter:   2  19:01:04  -5.28  -3.38  -265.887322    3             
iter:   3  19:02:07  -4.93  -3.62  -265.885829    3             
iter:   4  19:03:11  -5.40  -3.50  -265.885016    2             
iter:   5  19:04:14  -5.49  -3.69  -265.883957    3             
iter:   6  19:05:17  -5.70  -3.93  -265.883871    3             
iter:   7  19:06:20  -6.13  -4.14  -265.884011    2             
iter:   8  19:07:23  -7.14  -4.13  -265.883915    2             
iter:   9  19:08:27  -5.90  -4.22  -265.883802    2             
iter:  10  19:09:30  -7.53  -4.53  -265.883791    2             

Converged after 10 iterations.

Dipole moment: (23.637870, 8.978957, -0.007861) |e|*Ang

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

Kinetic:       -627.425081
Potential:     +470.690894
External:        +0.000000
XC:            -119.831382
Entropy (-ST):   -0.556140
Local:          +10.959848
--------------------------
Free energy:   -266.161861
Extrapolated:  -265.883791

Fermi level: -2.33787

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.60648    0.23405
  0   295     -2.53505    0.21945
  0   296     -2.51437    0.21346
  0   297     -2.37311    0.14680

  1   294     -2.64120    0.23851
  1   295     -2.62130    0.23613
  1   296     -2.57630    0.22891
  1   297     -2.46920    0.19702



Forces in eV/Ang:
  0 Cu    0.00407   -0.00220    0.03516
  1 Cu    0.00389   -0.00005    0.04147
  2 Cu   -0.00630   -0.00179    0.03928
  3 Cu   -0.00137    0.00460    0.04501
  4 Cu    0.01277    0.00064   -0.01157
  5 Cu    0.00650   -0.00866   -0.00606
  6 Cu   -0.00400    0.00999    0.01137
  7 Cu   -0.00346   -0.00621   -0.00132
  8 Cu    0.00615   -0.00140   -0.00221
  9 Cu    0.01478    0.01460    0.03184
 10 Cu   -0.00381   -0.00052   -0.00478
 11 Cu   -0.00645    0.00756    0.01183
 12 Cu   -0.01262    0.00235    0.00242
 13 Cu   -0.00464    0.01487   -0.00868
 14 Cu   -0.03151    0.01527    0.10870
 15 Cu    0.00668    0.03956    0.01996
 16 Cu   -0.00248   -0.00146    0.04263
 17 Cu    0.00277    0.00986    0.03221
 18 Cu   -0.00113    0.00039    0.04125
 19 Cu   -0.00122    0.00627    0.04384
 20 Cu   -0.00027   -0.00981   -0.00878
 21 Cu    0.00478   -0.00733    0.00933
 22 Cu   -0.00791    0.00165   -0.00875
 23 Cu   -0.00575   -0.01888    0.03288
 24 Cu    0.00131   -0.00569   -0.00339
 25 Cu   -0.00253    0.00109   -0.00437
 26 Cu   -0.00165   -0.00124   -0.00780
 27 Cu    0.02281   -0.01070    0.00877
 28 Cu    0.00163   -0.00892    0.00147
 29 Cu   -0.02919   -0.02910    0.02199
 30 Cu    0.00351    0.00045    0.04525
 31 Cu   -0.00114   -0.00394    0.03548
 32 Cu    0.00197    0.00122   -0.00447
 33 Cu   -0.00428    0.00240   -0.02718
 34 Cu   -0.00172    0.00711   -0.00545
 35 Cu   -0.00926   -0.00051   -0.00988
 36 Cu    0.02837    0.00012    0.01629
 37 Cu   -0.00220   -0.00016    0.00170
 38 Cu    0.00478    0.00014    0.04484
 39 Cu   -0.00045    0.00345    0.04600
 40 Cu   -0.00218    0.00426   -0.01989
 41 Cu    0.00588    0.00020   -0.01286
 42 Cu    0.00556    0.00009   -0.00699
 43 Cu    0.00943   -0.00375    0.02196
 44 Cu    0.00127    0.00265   -0.01189
 45 Cu   -0.00247    0.00150    0.00422
 46 Cu    0.01054   -0.02612    0.01365
 47 Cu    0.00413   -0.00253    0.00117
 48 H    -0.02904    0.00636    0.00598
 49 H     0.01828    0.01822   -0.09827
 50 H    -0.01970    0.36113   -0.22206
 51 H    -0.10982    0.06814    0.01636
 52 H     1.16773   -0.94660    2.57754
 53 H    -0.04881   -0.00129   -0.00293
 54 H     0.01859   -0.01171    0.03784
 55 H    -0.28497    0.22016   -0.20579
 56 H     0.52834   -0.91599   -0.15132
 57 H    -0.00811   -0.00976   -0.02776
 58 H     0.03832    0.00198   -0.01492
 59 H     0.02519   -0.01151    0.01028
 60 H     0.01132   -0.02136    0.02703
 61 H     0.01894    0.05067   -0.02246
 62 H     0.00806    0.01943    0.01290
 63 H     0.01424    0.05187   -0.13674
 64 H    -0.01178   -0.03458   -0.01940
 65 O    -0.17594   -0.08463    0.19027
 66 O    -0.59621    0.51517   -2.24274
 67 O    -0.00116    0.01385    0.02750
 68 O    -0.36359    0.64610   -0.36814
 69 O    -0.01131   -0.00200    0.04556
 70 O     0.04518    0.10788    0.08935
 71 O    -0.08426    0.02382    0.06074
 72 O    -0.06014    0.00574    0.05608

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166550    1.481923   14.194644    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453317    3.704504   14.198402    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736395    1.481937   14.199080    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013955    3.706832   14.212390    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.309653    4.440607   16.305230    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022999    2.215083   16.311826    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.725026    4.447555   16.385197    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451618    2.213719   16.300089    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734954    5.926500   14.203522    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021768    8.154142   14.200110    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303284    5.927372   14.204025    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587787    8.157532   14.197005    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590510    6.674271   16.295158    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306341    8.903559   16.305466    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021897    6.672870   16.301106    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303375    1.480167   14.197825    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593545    3.707064   14.201573    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.169334    4.444872   16.303292    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591563    2.218289   16.294864    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166074    5.930937   14.195224    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450811    8.149307   14.199424    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735195    8.895716   16.288031    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449154    6.667953   16.317729    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164324    8.896545   16.283903    ( 0.0000,  0.0000,  0.0000)
  48 H      0.209612    1.262922   20.034145    ( 0.0000,  0.0000,  0.0000)
  49 H      7.067111    2.133839   19.020355    ( 0.0000,  0.0000,  0.0000)
  50 H      5.871870    2.114139   20.783213    ( 0.0000,  0.0000,  0.0000)
  51 H      2.867518    4.259493   20.035008    ( 0.0000,  0.0000,  0.0000)
  52 H      3.543142    4.482365   18.491725    ( 0.0000,  0.0000,  0.0000)
  53 H      0.604653    3.585947   20.058708    ( 0.0000,  0.0000,  0.0000)
  54 H      0.997138    4.648646   18.976067    ( 0.0000,  0.0000,  0.0000)
  55 H      4.455205    1.312398   20.709352    ( 0.0000,  0.0000,  0.0000)
  56 H      4.406551    3.094030   20.491959    ( 0.0000,  0.0000,  0.0000)
  57 H      0.485763    5.925286   20.731077    ( 0.0000,  0.0000,  0.0000)
  58 H      6.817104    6.698338   20.960698    ( 0.0000,  0.0000,  0.0000)
  59 H      2.798315    8.863167   20.032534    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999344    8.972476   19.004142    ( 0.0000,  0.0000,  0.0000)
  61 H      0.673694    7.936030   20.406200    ( 0.0000,  0.0000,  0.0000)
  62 H      1.008379    8.602170   18.953810    ( 0.0000,  0.0000,  0.0000)
  63 H      4.681898    5.730851   20.479550    ( 0.0000,  0.0000,  0.0000)
  64 H      4.627156    7.317819   20.527619    ( 0.0000,  0.0000,  0.0000)
  65 O      7.344876    2.123080   19.975115    ( 0.0000,  0.0000,  0.0000)
  66 O      3.824269    4.237969   19.714076    ( 0.0000,  0.0000,  0.0000)
  67 O      1.109089    8.807098   19.923750    ( 0.0000,  0.0000,  0.0000)
  68 O      4.877789    2.205126   21.051031    ( 0.0000,  0.0000,  0.0000)
  69 O      0.115347    6.795205   21.060096    ( 0.0000,  0.0000,  0.0000)
  70 O      3.824931    8.897468   19.983039    ( 0.0000,  0.0000,  0.0000)
  71 O      1.107690    4.455564   19.948700    ( 0.0000,  0.0000,  0.0000)
  72 O      5.152735    6.532114   20.840756    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:14:17  -3.99   +inf  -265.952649    3             
iter:   2  19:15:20  -4.31  -3.09  -265.943227    3             
iter:   3  19:16:23  -4.77  -3.17  -265.935817    3             
iter:   4  19:17:26  -4.87  -3.46  -265.931647    3             
iter:   5  19:18:29  -5.33  -3.68  -265.930775    3             
iter:   6  19:19:33  -5.52  -3.78  -265.930649    2             
iter:   7  19:20:36  -5.85  -4.01  -265.930864    2             
iter:   8  19:21:39  -6.46  -4.03  -265.930681    2             
iter:   9  19:22:42  -5.82  -4.12  -265.930505    2             
iter:  10  19:23:45  -7.30  -4.42  -265.930487    2             
iter:  11  19:24:49  -7.09  -4.58  -265.930447    2             
iter:  12  19:25:52  -7.52  -4.70  -265.930472    2             

Converged after 12 iterations.

Dipole moment: (23.684872, 9.371025, 0.010561) |e|*Ang

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

Kinetic:       -627.540129
Potential:     +470.788928
External:        +0.000000
XC:            -119.858280
Entropy (-ST):   -0.555906
Local:          +10.956963
--------------------------
Free energy:   -266.208425
Extrapolated:  -265.930472

Fermi level: -2.32200

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.58990    0.23394
  0   295     -2.51984    0.21963
  0   296     -2.49908    0.21364
  0   297     -2.35744    0.14693

  1   294     -2.62510    0.23849
  1   295     -2.60551    0.23614
  1   296     -2.56068    0.22895
  1   297     -2.45379    0.19721



Forces in eV/Ang:
  0 Cu    0.00424   -0.00233    0.03857
  1 Cu    0.00368    0.00073    0.04456
  2 Cu   -0.00601   -0.00184    0.04245
  3 Cu   -0.00104    0.00543    0.04795
  4 Cu    0.01304    0.00107   -0.01078
  5 Cu    0.00656   -0.00892   -0.00601
  6 Cu   -0.00425    0.01020    0.01200
  7 Cu   -0.00307   -0.00647   -0.00120
  8 Cu    0.00572   -0.00150   -0.00123
  9 Cu    0.01333    0.01369    0.03508
 10 Cu   -0.00348   -0.00221   -0.00409
 11 Cu   -0.00563    0.00664    0.01437
 12 Cu   -0.01498    0.00199    0.01037
 13 Cu   -0.00670    0.01751   -0.00022
 14 Cu   -0.02060    0.00995    0.05845
 15 Cu    0.00695    0.03906    0.02636
 16 Cu   -0.00258   -0.00123    0.04530
 17 Cu    0.00265    0.00884    0.03552
 18 Cu   -0.00097    0.00045    0.04422
 19 Cu   -0.00134    0.00540    0.04690
 20 Cu   -0.00026   -0.00958   -0.00916
 21 Cu    0.00452   -0.00756    0.00975
 22 Cu   -0.00785    0.00184   -0.00889
 23 Cu   -0.00608   -0.01720    0.03599
 24 Cu    0.00118   -0.00462   -0.00216
 25 Cu   -0.00048    0.00191   -0.00305
 26 Cu   -0.00157   -0.00173   -0.00617
 27 Cu    0.02272   -0.01152    0.01497
 28 Cu    0.00070   -0.00942    0.00708
 29 Cu   -0.02886   -0.02862    0.02793
 30 Cu    0.00304    0.00039    0.04861
 31 Cu   -0.00125   -0.00285    0.03894
 32 Cu    0.00152    0.00136   -0.00463
 33 Cu   -0.00432    0.00264   -0.02643
 34 Cu   -0.00164    0.00660   -0.00482
 35 Cu   -0.00888   -0.00064   -0.00863
 36 Cu    0.02293   -0.00071    0.02193
 37 Cu   -0.00121    0.00093    0.00899
 38 Cu    0.00477    0.00033    0.04746
 39 Cu   -0.00021    0.00253    0.04887
 40 Cu   -0.00250    0.00408   -0.01967
 41 Cu    0.00619   -0.00020   -0.01197
 42 Cu    0.00574   -0.00005   -0.00617
 43 Cu    0.00774   -0.00326    0.02252
 44 Cu    0.00137    0.00308   -0.01010
 45 Cu   -0.00253    0.00105    0.01187
 46 Cu    0.00897   -0.02121    0.01861
 47 Cu    0.00528   -0.00271    0.00806
 48 H    -0.03375   -0.00027    0.00756
 49 H     0.00711    0.01757   -0.14459
 50 H     0.01100    0.34645   -0.23963
 51 H    -0.13980    0.08416   -0.03109
 52 H     1.16343   -0.96223    2.61987
 53 H    -0.04993    0.00243   -0.00119
 54 H     0.02008   -0.01387    0.05385
 55 H    -0.27840    0.20214   -0.21667
 56 H     0.56387   -0.96513   -0.11731
 57 H    -0.00814   -0.01793   -0.03222
 58 H     0.02839   -0.00110   -0.01715
 59 H     0.03779   -0.00979    0.01356
 60 H     0.01408   -0.02127    0.03730
 61 H     0.01965    0.05398   -0.02310
 62 H     0.00989    0.02451    0.02262
 63 H     0.00102    0.03367   -0.15716
 64 H    -0.01241   -0.03628   -0.02142
 65 O    -0.16461   -0.07137    0.23413
 66 O    -0.56396    0.51463   -2.15794
 67 O     0.00416    0.01395    0.01225
 68 O    -0.42681    0.71391   -0.38695
 69 O    -0.00242    0.00761    0.05412
 70 O     0.02770    0.12793    0.07650
 71 O    -0.07365    0.01402    0.04198
 72 O    -0.04548    0.03299    0.07551

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166644    1.481974   14.194498    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453704    3.704813   14.198928    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736328    1.482039   14.198967    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013394    3.707210   14.213154    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.309791    4.440737   16.304705    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.023037    2.215058   16.311018    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.723082    4.448592   16.392235    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451653    2.213965   16.299837    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734922    5.926002   14.204096    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021748    8.153970   14.199985    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303083    5.927341   14.203887    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587732    8.157570   14.196717    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590673    6.674261   16.294832    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306364    8.903496   16.305100    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021680    6.672642   16.301165    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303339    1.480287   14.197576    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593653    3.707181   14.201587    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170019    4.444980   16.303899    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591515    2.218296   16.294360    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166284    5.930836   14.195521    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450864    8.149047   14.199391    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735144    8.895708   16.287577    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449358    6.667391   16.318412    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164348    8.896443   16.283469    ( 0.0000,  0.0000,  0.0000)
  48 H      0.210755    1.262216   20.034234    ( 0.0000,  0.0000,  0.0000)
  49 H      7.066498    2.133017   19.022283    ( 0.0000,  0.0000,  0.0000)
  50 H      5.869864    2.118575   20.784933    ( 0.0000,  0.0000,  0.0000)
  51 H      2.870464    4.258660   20.034792    ( 0.0000,  0.0000,  0.0000)
  52 H      3.539745    4.481788   18.491516    ( 0.0000,  0.0000,  0.0000)
  53 H      0.604325    3.585442   20.059265    ( 0.0000,  0.0000,  0.0000)
  54 H      0.997150    4.648985   18.977613    ( 0.0000,  0.0000,  0.0000)
  55 H      4.452879    1.316448   20.710428    ( 0.0000,  0.0000,  0.0000)
  56 H      4.405216    3.096470   20.480862    ( 0.0000,  0.0000,  0.0000)
  57 H      0.485000    5.924870   20.732130    ( 0.0000,  0.0000,  0.0000)
  58 H      6.816222    6.697464   20.960663    ( 0.0000,  0.0000,  0.0000)
  59 H      2.798660    8.860030   20.032868    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999700    8.970208   19.005300    ( 0.0000,  0.0000,  0.0000)
  61 H      0.672546    7.934312   20.406621    ( 0.0000,  0.0000,  0.0000)
  62 H      1.007820    8.599444   18.953974    ( 0.0000,  0.0000,  0.0000)
  63 H      4.682509    5.728889   20.477384    ( 0.0000,  0.0000,  0.0000)
  64 H      4.626541    7.315294   20.527969    ( 0.0000,  0.0000,  0.0000)
  65 O      7.344885    2.121417   19.976870    ( 0.0000,  0.0000,  0.0000)
  66 O      3.820862    4.237544   19.693893    ( 0.0000,  0.0000,  0.0000)
  67 O      1.108719    8.804761   19.923945    ( 0.0000,  0.0000,  0.0000)
  68 O      4.874754    2.210995   21.048731    ( 0.0000,  0.0000,  0.0000)
  69 O      0.113890    6.794841   21.060394    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825556    8.895196   19.984500    ( 0.0000,  0.0000,  0.0000)
  71 O      1.105852    4.456278   19.950767    ( 0.0000,  0.0000,  0.0000)
  72 O      5.151769    6.529178   20.840626    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:28:34  -3.99   +inf  -265.988048    3             
iter:   2  19:29:37  -5.12  -3.40  -265.984126    3             
iter:   3  19:30:40  -4.90  -3.46  -265.984394    3             
iter:   4  19:31:43  -5.02  -3.41  -265.980085    3             
iter:   5  19:32:46  -5.39  -3.65  -265.979265    3             
iter:   6  19:33:49  -5.62  -3.82  -265.979195    2             
iter:   7  19:34:53  -6.01  -4.00  -265.979361    3             
iter:   8  19:35:56  -6.87  -4.02  -265.979239    2             
iter:   9  19:36:59  -5.97  -4.12  -265.979033    3             
iter:  10  19:38:02  -7.02  -4.43  -265.979048    2             
iter:  11  19:39:05  -7.05  -4.59  -265.979005    2             
iter:  12  19:40:08  -7.08  -4.53  -265.979053    2             
iter:  13  19:41:11  -7.26  -4.79  -265.979018    2             
iter:  14  19:42:14  -7.60  -4.82  -265.979043    2             

Converged after 14 iterations.

Dipole moment: (23.740527, 9.803839, 0.031019) |e|*Ang

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

Kinetic:       -627.586184
Potential:     +470.815643
External:        +0.000000
XC:            -119.884094
Entropy (-ST):   -0.555676
Local:          +10.953430
--------------------------
Free energy:   -266.256881
Extrapolated:  -265.979043

Fermi level: -2.30616

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.57323    0.23382
  0   295     -2.50476    0.21983
  0   296     -2.48390    0.21385
  0   297     -2.34182    0.14705

  1   294     -2.60904    0.23847
  1   295     -2.58969    0.23614
  1   296     -2.54509    0.22900
  1   297     -2.43799    0.19723



Forces in eV/Ang:
  0 Cu    0.00414   -0.00256    0.03655
  1 Cu    0.00358    0.00138    0.04224
  2 Cu   -0.00540   -0.00199    0.03982
  3 Cu   -0.00091    0.00598    0.04558
  4 Cu    0.01330    0.00246   -0.01021
  5 Cu    0.00683   -0.00882   -0.00722
  6 Cu   -0.00507    0.01165    0.01244
  7 Cu   -0.00333   -0.00611   -0.00237
  8 Cu    0.00501   -0.00168   -0.00039
  9 Cu    0.01224    0.01225    0.03492
 10 Cu   -0.00284   -0.00390   -0.00454
 11 Cu   -0.00406    0.00566    0.01413
 12 Cu   -0.01619    0.00100    0.01028
 13 Cu   -0.00653    0.01693    0.00183
 14 Cu   -0.00680    0.00265    0.00644
 15 Cu    0.00589    0.03441    0.02576
 16 Cu   -0.00240   -0.00115    0.04328
 17 Cu    0.00274    0.00767    0.03328
 18 Cu   -0.00088    0.00055    0.04276
 19 Cu   -0.00163    0.00467    0.04457
 20 Cu   -0.00058   -0.01044   -0.01079
 21 Cu    0.00386   -0.00826    0.01030
 22 Cu   -0.00786    0.00168   -0.00933
 23 Cu   -0.00552   -0.01577    0.03586
 24 Cu    0.00149   -0.00338   -0.00128
 25 Cu    0.00169    0.00247   -0.00352
 26 Cu   -0.00165   -0.00199   -0.00418
 27 Cu    0.02137   -0.00904    0.01397
 28 Cu    0.00116   -0.00890    0.00721
 29 Cu   -0.02569   -0.02458    0.02656
 30 Cu    0.00253    0.00033    0.04596
 31 Cu   -0.00127   -0.00174    0.03698
 32 Cu    0.00150    0.00195   -0.00664
 33 Cu   -0.00381    0.00375   -0.02640
 34 Cu   -0.00160    0.00666   -0.00359
 35 Cu   -0.00967   -0.00088   -0.00902
 36 Cu    0.01370   -0.00229    0.01833
 37 Cu   -0.00125   -0.00119    0.00927
 38 Cu    0.00458    0.00050    0.04531
 39 Cu   -0.00002    0.00188    0.04654
 40 Cu   -0.00228    0.00309   -0.02082
 41 Cu    0.00627   -0.00172   -0.01199
 42 Cu    0.00638   -0.00052   -0.00577
 43 Cu    0.00509   -0.00259    0.02036
 44 Cu    0.00119    0.00406   -0.00952
 45 Cu   -0.00198    0.00116    0.01193
 46 Cu    0.00567   -0.01205    0.01607
 47 Cu    0.00443   -0.00205    0.00871
 48 H    -0.03600   -0.01158    0.01177
 49 H     0.00742    0.01757   -0.14947
 50 H     0.01762    0.33594   -0.25122
 51 H    -0.14291    0.10190   -0.09704
 52 H     1.15280   -0.97438    2.64661
 53 H    -0.04995    0.00733    0.00094
 54 H     0.02099   -0.01308    0.05649
 55 H    -0.26971    0.19579   -0.22435
 56 H     0.59890   -1.01342   -0.08251
 57 H    -0.01035   -0.01905   -0.03425
 58 H     0.02020   -0.00298   -0.01904
 59 H     0.04294   -0.00768    0.01688
 60 H     0.01777   -0.02055    0.04075
 61 H     0.02069    0.05806   -0.02453
 62 H     0.01080    0.02798    0.02400
 63 H    -0.00185    0.03339   -0.17020
 64 H    -0.01694   -0.03081   -0.02632
 65 O    -0.17283   -0.05182    0.22806
 66 O    -0.57053    0.51980   -2.10713
 67 O     0.00915    0.01290    0.00716
 68 O    -0.45453    0.75220   -0.41452
 69 O     0.00687    0.00734    0.05948
 70 O     0.01940    0.14193    0.07128
 71 O    -0.05980    0.00214    0.03774
 72 O    -0.03832    0.03305    0.08614

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166751    1.482029   14.194356    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454142    3.705160   14.199543    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736254    1.482148   14.198853    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012762    3.707636   14.214034    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.309921    4.440877   16.304137    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.023070    2.215050   16.310132    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.720942    4.449728   16.400130    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451693    2.214238   16.299587    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734886    5.925439   14.204766    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021726    8.153779   14.199864    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302867    5.927312   14.203742    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587671    8.157610   14.196417    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590867    6.674253   16.294482    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306397    8.903408   16.304695    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021443    6.672388   16.301254    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303299    1.480420   14.197315    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593765    3.707307   14.201604    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170728    4.445081   16.304562    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591468    2.218291   16.293794    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166515    5.930723   14.195874    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450927    8.148764   14.199364    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735086    8.895698   16.287075    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449569    6.666823   16.319166    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164377    8.896328   16.282993    ( 0.0000,  0.0000,  0.0000)
  48 H      0.211907    1.261443   20.034353    ( 0.0000,  0.0000,  0.0000)
  49 H      7.065759    2.132150   19.023845    ( 0.0000,  0.0000,  0.0000)
  50 H      5.867879    2.123321   20.786508    ( 0.0000,  0.0000,  0.0000)
  51 H      2.873554    4.257649   20.034439    ( 0.0000,  0.0000,  0.0000)
  52 H      3.536968    4.480407   18.490911    ( 0.0000,  0.0000,  0.0000)
  53 H      0.603911    3.584936   20.059897    ( 0.0000,  0.0000,  0.0000)
  54 H      0.997213    4.649311   18.979452    ( 0.0000,  0.0000,  0.0000)
  55 H      4.450427    1.320833   20.711414    ( 0.0000,  0.0000,  0.0000)
  56 H      4.403512    3.099452   20.468509    ( 0.0000,  0.0000,  0.0000)
  57 H      0.484195    5.924360   20.733204    ( 0.0000,  0.0000,  0.0000)
  58 H      6.815231    6.696539   20.960618    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799146    8.856723   20.033257    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000092    8.967811   19.006635    ( 0.0000,  0.0000,  0.0000)
  61 H      0.671327    7.932507   20.407083    ( 0.0000,  0.0000,  0.0000)
  62 H      1.007239    8.596608   18.954269    ( 0.0000,  0.0000,  0.0000)
  63 H      4.683058    5.726609   20.474895    ( 0.0000,  0.0000,  0.0000)
  64 H      4.625861    7.312605   20.528337    ( 0.0000,  0.0000,  0.0000)
  65 O      7.345076    2.119766   19.979161    ( 0.0000,  0.0000,  0.0000)
  66 O      3.817778    4.236512   19.673348    ( 0.0000,  0.0000,  0.0000)
  67 O      1.108359    8.802272   19.924038    ( 0.0000,  0.0000,  0.0000)
  68 O      4.870832    2.218102   21.045867    ( 0.0000,  0.0000,  0.0000)
  69 O      0.112419    6.794573   21.060758    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826036    8.892841   19.985909    ( 0.0000,  0.0000,  0.0000)
  71 O      1.103933    4.457013   19.952814    ( 0.0000,  0.0000,  0.0000)
  72 O      5.150827    6.526330   20.840580    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:43:54  -3.94   +inf  -266.041598    3             
iter:   2  19:44:57  -4.61  -3.23  -266.035984    3             
iter:   3  19:46:00  -4.96  -3.27  -266.033256    3             
iter:   4  19:47:04  -4.84  -3.46  -266.029171    3             
iter:   5  19:48:07  -5.39  -3.68  -266.028330    3             
iter:   6  19:49:10  -5.55  -3.83  -266.028305    3             
iter:   7  19:50:13  -5.96  -4.02  -266.028473    2             
iter:   8  19:51:16  -6.35  -4.03  -266.028290    2             
iter:   9  19:52:19  -5.90  -4.15  -266.028150    2             
iter:  10  19:53:22  -6.96  -4.34  -266.028139    2             
iter:  11  19:54:25  -7.02  -4.54  -266.028084    2             
iter:  12  19:55:29  -7.22  -4.54  -266.028107    2             
iter:  13  19:56:32  -7.36  -4.81  -266.028125    2             
iter:  14  19:57:34  -7.74  -4.93  -266.028115    2             

Converged after 14 iterations.

Dipole moment: (23.801852, 10.255786, 0.049884) |e|*Ang

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

Kinetic:       -627.596844
Potential:     +470.799821
External:        +0.000000
XC:            -119.907276
Entropy (-ST):   -0.555468
Local:          +10.953917
--------------------------
Free energy:   -266.305849
Extrapolated:  -266.028115

Fermi level: -2.29094

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.55719    0.23369
  0   295     -2.49030    0.22003
  0   296     -2.46932    0.21404
  0   297     -2.32681    0.14718

  1   294     -2.59365    0.23845
  1   295     -2.57443    0.23613
  1   296     -2.53011    0.22905
  1   297     -2.42303    0.19733



Forces in eV/Ang:
  0 Cu    0.00412   -0.00273    0.03664
  1 Cu    0.00349    0.00144    0.04211
  2 Cu   -0.00504   -0.00209    0.03955
  3 Cu   -0.00082    0.00604    0.04538
  4 Cu    0.01336    0.00331   -0.00890
  5 Cu    0.00693   -0.00923   -0.00785
  6 Cu   -0.00562    0.01251    0.01335
  7 Cu   -0.00348   -0.00635   -0.00308
  8 Cu    0.00468   -0.00178   -0.00086
  9 Cu    0.01074    0.01118    0.03580
 10 Cu   -0.00265   -0.00540   -0.00572
 11 Cu   -0.00276    0.00493    0.01422
 12 Cu   -0.01924    0.00067    0.01268
 13 Cu   -0.00821    0.01951    0.00525
 14 Cu    0.00807   -0.00425   -0.06178
 15 Cu    0.00592    0.03294    0.02646
 16 Cu   -0.00226   -0.00100    0.04314
 17 Cu    0.00280    0.00719    0.03328
 18 Cu   -0.00084    0.00055    0.04327
 19 Cu   -0.00178    0.00451    0.04442
 20 Cu   -0.00061   -0.01062   -0.01188
 21 Cu    0.00320   -0.00857    0.01156
 22 Cu   -0.00757    0.00199   -0.00919
 23 Cu   -0.00562   -0.01398    0.03685
 24 Cu    0.00138   -0.00266   -0.00152
 25 Cu    0.00389    0.00311   -0.00378
 26 Cu   -0.00119   -0.00271   -0.00353
 27 Cu    0.02053   -0.00918    0.01456
 28 Cu    0.00090   -0.00909    0.00742
 29 Cu   -0.02427   -0.02369    0.02615
 30 Cu    0.00219    0.00027    0.04567
 31 Cu   -0.00126   -0.00129    0.03714
 32 Cu    0.00152    0.00214   -0.00786
 33 Cu   -0.00337    0.00433   -0.02559
 34 Cu   -0.00150    0.00653   -0.00403
 35 Cu   -0.00976   -0.00071   -0.00976
 36 Cu    0.00639   -0.00319    0.01697
 37 Cu   -0.00062   -0.00073    0.01127
 38 Cu    0.00443    0.00069    0.04518
 39 Cu    0.00007    0.00173    0.04644
 40 Cu   -0.00222    0.00260   -0.02109
 41 Cu    0.00623   -0.00263   -0.01127
 42 Cu    0.00673   -0.00063   -0.00421
 43 Cu    0.00304   -0.00192    0.01822
 44 Cu    0.00091    0.00439   -0.00978
 45 Cu   -0.00189    0.00069    0.01385
 46 Cu    0.00331   -0.00578    0.01429
 47 Cu    0.00473   -0.00193    0.00989
 48 H    -0.03563   -0.02504    0.01790
 49 H     0.01804    0.01732   -0.11730
 50 H    -0.00065    0.33372   -0.25509
 51 H    -0.12417    0.11869   -0.17464
 52 H     1.13362   -0.98064    2.64811
 53 H    -0.04946    0.01263    0.00302
 54 H     0.01944   -0.00989    0.04703
 55 H    -0.26269    0.20341   -0.22815
 56 H     0.62798   -1.05321   -0.05512
 57 H    -0.01461   -0.01418   -0.03363
 58 H     0.01460   -0.00358   -0.02046
 59 H     0.04030   -0.00641    0.01932
 60 H     0.02154   -0.02030    0.03724
 61 H     0.02126    0.06118   -0.02623
 62 H     0.01088    0.02818    0.01677
 63 H     0.00619    0.04843   -0.17589
 64 H    -0.02409   -0.02105   -0.03233
 65 O    -0.19407   -0.03118    0.18406
 66 O    -0.59397    0.52652   -2.11112
 67 O     0.01509    0.01387    0.01123
 68 O    -0.45551    0.76429   -0.44496
 69 O     0.01415   -0.00046    0.06281
 70 O     0.02002    0.15742    0.07393
 71 O    -0.04445   -0.01330    0.04641
 72 O    -0.04033    0.00908    0.09059

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166888    1.482094   14.194210    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454686    3.705585   14.200336    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736164    1.482276   14.198731    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011987    3.708162   14.215142    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.310042    4.441043   16.303481    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.023093    2.215077   16.309086    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.718406    4.451068   16.409734    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451743    2.214575   16.299335    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734842    5.924743   14.205630    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021700    8.153548   14.199741    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302617    5.927283   14.203584    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587599    8.157650   14.196078    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591121    6.674238   16.294084    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306446    8.903275   16.304210    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021159    6.672072   16.301402    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303246    1.480583   14.197020    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593889    3.707455   14.201628    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.171498    4.445175   16.305338    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591418    2.218270   16.293111    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166795    5.930582   14.196334    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451008    8.148427   14.199341    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735012    8.895685   16.286478    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449801    6.666225   16.320063    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164421    8.896184   16.282433    ( 0.0000,  0.0000,  0.0000)
  48 H      0.213140    1.260496   20.034547    ( 0.0000,  0.0000,  0.0000)
  49 H      7.064899    2.131187   19.025221    ( 0.0000,  0.0000,  0.0000)
  50 H      5.865603    2.128871   20.787931    ( 0.0000,  0.0000,  0.0000)
  51 H      2.877228    4.256291   20.033776    ( 0.0000,  0.0000,  0.0000)
  52 H      3.535306    4.477514   18.489726    ( 0.0000,  0.0000,  0.0000)
  53 H      0.603346    3.584429   20.060671    ( 0.0000,  0.0000,  0.0000)
  54 H      0.997350    4.649651   18.981720    ( 0.0000,  0.0000,  0.0000)
  55 H      4.447649    1.326104   20.712295    ( 0.0000,  0.0000,  0.0000)
  56 H      4.401115    3.103455   20.453513    ( 0.0000,  0.0000,  0.0000)
  57 H      0.483277    5.923740   20.734367    ( 0.0000,  0.0000,  0.0000)
  58 H      6.814048    6.695512   20.960558    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799816    8.853025   20.033743    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000558    8.965122   19.008247    ( 0.0000,  0.0000,  0.0000)
  61 H      0.669953    7.930505   20.407619    ( 0.0000,  0.0000,  0.0000)
  62 H      1.006598    8.593481   18.954720    ( 0.0000,  0.0000,  0.0000)
  63 H      4.683618    5.723882   20.471847    ( 0.0000,  0.0000,  0.0000)
  64 H      4.625010    7.309613   20.528721    ( 0.0000,  0.0000,  0.0000)
  65 O      7.345401    2.118112   19.982005    ( 0.0000,  0.0000,  0.0000)
  66 O      3.814770    4.234532   19.650824    ( 0.0000,  0.0000,  0.0000)
  67 O      1.108003    8.799461   19.924051    ( 0.0000,  0.0000,  0.0000)
  68 O      4.865581    2.227256   21.041890    ( 0.0000,  0.0000,  0.0000)
  69 O      0.110874    6.794380   21.061221    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826389    8.890258   19.987356    ( 0.0000,  0.0000,  0.0000)
  71 O      1.101820    4.457777   19.955038    ( 0.0000,  0.0000,  0.0000)
  72 O      5.149822    6.523299   20.840614    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:59:15  -3.82   +inf  -266.098534    3             
iter:   2  20:00:18  -4.47  -3.16  -266.091659    3             
iter:   3  20:01:21  -4.88  -3.20  -266.087478    3             
iter:   4  20:02:24  -4.75  -3.42  -266.082739    3             
iter:   5  20:03:27  -5.31  -3.64  -266.081761    3             
iter:   6  20:04:30  -5.48  -3.78  -266.081704    3             
iter:   7  20:05:33  -5.85  -3.98  -266.081909    2             
iter:   8  20:06:37  -6.28  -3.98  -266.081691    2             
iter:   9  20:07:40  -5.81  -4.10  -266.081528    3             
iter:  10  20:08:43  -6.89  -4.29  -266.081511    2             
iter:  11  20:09:46  -6.92  -4.50  -266.081451    2             
iter:  12  20:10:49  -7.06  -4.47  -266.081478    2             
iter:  13  20:11:52  -7.26  -4.76  -266.081499    2             
iter:  14  20:12:55  -7.62  -4.86  -266.081484    2             

Converged after 14 iterations.

Dipole moment: (23.868371, 10.756750, 0.068382) |e|*Ang

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

Kinetic:       -627.625939
Potential:     +470.796075
External:        +0.000000
XC:            -119.927952
Entropy (-ST):   -0.555251
Local:          +10.953957
--------------------------
Free energy:   -266.359109
Extrapolated:  -266.081484

Fermi level: -2.27599

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.54136    0.23356
  0   295     -2.47614    0.22024
  0   296     -2.45502    0.21424
  0   297     -2.31205    0.14730

  1   294     -2.57856    0.23843
  1   295     -2.55940    0.23612
  1   296     -2.51540    0.22909
  1   297     -2.40835    0.19744



Forces in eV/Ang:
  0 Cu    0.00414   -0.00285    0.03669
  1 Cu    0.00341    0.00153    0.04205
  2 Cu   -0.00473   -0.00212    0.03923
  3 Cu   -0.00071    0.00614    0.04524
  4 Cu    0.01349    0.00430   -0.00698
  5 Cu    0.00709   -0.00963   -0.00836
  6 Cu   -0.00635    0.01354    0.01473
  7 Cu   -0.00365   -0.00655   -0.00368
  8 Cu    0.00432   -0.00184   -0.00140
  9 Cu    0.00889    0.00970    0.03657
 10 Cu   -0.00236   -0.00695   -0.00695
 11 Cu   -0.00103    0.00385    0.01391
 12 Cu   -0.02345    0.00016    0.01684
 13 Cu   -0.01036    0.02287    0.01059
 14 Cu    0.02573   -0.01240   -0.13877
 15 Cu    0.00638    0.03166    0.02827
 16 Cu   -0.00215   -0.00090    0.04308
 17 Cu    0.00285    0.00671    0.03327
 18 Cu   -0.00081    0.00063    0.04388
 19 Cu   -0.00192    0.00431    0.04428
 20 Cu   -0.00068   -0.01081   -0.01292
 21 Cu    0.00243   -0.00908    0.01337
 22 Cu   -0.00722    0.00223   -0.00876
 23 Cu   -0.00563   -0.01176    0.03783
 24 Cu    0.00121   -0.00182   -0.00172
 25 Cu    0.00620    0.00369   -0.00393
 26 Cu   -0.00063   -0.00335   -0.00276
 27 Cu    0.01913   -0.00933    0.01592
 28 Cu    0.00045   -0.00899    0.00841
 29 Cu   -0.02274   -0.02317    0.02659
 30 Cu    0.00185    0.00028    0.04531
 31 Cu   -0.00128   -0.00086    0.03732
 32 Cu    0.00154    0.00248   -0.00898
 33 Cu   -0.00283    0.00505   -0.02428
 34 Cu   -0.00152    0.00646   -0.00441
 35 Cu   -0.00999   -0.00059   -0.01057
 36 Cu   -0.00153   -0.00426    0.01640
 37 Cu   -0.00019   -0.00013    0.01481
 38 Cu    0.00429    0.00083    0.04509
 39 Cu    0.00016    0.00154    0.04636
 40 Cu   -0.00212    0.00199   -0.02110
 41 Cu    0.00621   -0.00373   -0.01011
 42 Cu    0.00714   -0.00085   -0.00203
 43 Cu    0.00076   -0.00120    0.01556
 44 Cu    0.00060    0.00482   -0.01003
 45 Cu   -0.00160    0.00039    0.01681
 46 Cu    0.00095    0.00081    0.01290
 47 Cu    0.00503   -0.00150    0.01167
 48 H    -0.03597   -0.03740    0.02580
 49 H     0.03698    0.01729   -0.05587
 50 H    -0.04411    0.33859   -0.25346
 51 H    -0.08969    0.13673   -0.26945
 52 H     1.09727   -0.97715    2.61697
 53 H    -0.04894    0.01739    0.00540
 54 H     0.01650   -0.00469    0.02706
 55 H    -0.25609    0.22364   -0.22924
 56 H     0.65446   -1.08730   -0.03118
 57 H    -0.02009   -0.00444   -0.03114
 58 H     0.01371   -0.00273   -0.02111
 59 H     0.02934   -0.00476    0.02125
 60 H     0.02576   -0.01944    0.02627
 61 H     0.02192    0.06423   -0.02823
 62 H     0.01019    0.02649    0.00102
 63 H     0.02390    0.07833   -0.17441
 64 H    -0.03167   -0.00926   -0.03863
 65 O    -0.22472   -0.01263    0.10886
 66 O    -0.62100    0.52949   -1.94661
 67 O     0.02077    0.01755    0.02380
 68 O    -0.42911    0.74852   -0.47526
 69 O     0.01749   -0.01478    0.06359
 70 O     0.03059    0.17558    0.08495
 71 O    -0.02393   -0.03084    0.06510
 72 O    -0.05138   -0.03300    0.08793

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167066    1.482171   14.194073    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455361    3.706109   14.201378    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736054    1.482422   14.198607    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011042    3.708810   14.216535    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.310115    4.441236   16.302760    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.023084    2.215181   16.307884    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.715478    4.452606   16.421290    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451814    2.215008   16.299129    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734783    5.923879   14.206764    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021666    8.153264   14.199630    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302332    5.927258   14.203420    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587518    8.157686   14.195706    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591461    6.674201   16.293662    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306518    8.903072   16.303646    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020813    6.671665   16.301655    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303175    1.480783   14.196696    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594014    3.707624   14.201657    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172282    4.445243   16.306227    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591371    2.218229   16.292315    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167134    5.930406   14.196941    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451114    8.148034   14.199320    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734920    8.895668   16.285791    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.450042    6.665641   16.321112    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164489    8.896010   16.281799    ( 0.0000,  0.0000,  0.0000)
  48 H      0.214389    1.259325   20.034881    ( 0.0000,  0.0000,  0.0000)
  49 H      7.064074    2.130172   19.026566    ( 0.0000,  0.0000,  0.0000)
  50 H      5.862692    2.135448   20.788919    ( 0.0000,  0.0000,  0.0000)
  51 H      2.881790    4.254469   20.032492    ( 0.0000,  0.0000,  0.0000)
  52 H      3.536237    4.471919   18.488134    ( 0.0000,  0.0000,  0.0000)
  53 H      0.602566    3.583997   20.061611    ( 0.0000,  0.0000,  0.0000)
  54 H      0.997597    4.650002   18.984333    ( 0.0000,  0.0000,  0.0000)
  55 H      4.444516    1.332640   20.712858    ( 0.0000,  0.0000,  0.0000)
  56 H      4.397824    3.108689   20.435332    ( 0.0000,  0.0000,  0.0000)
  57 H      0.482236    5.923077   20.735573    ( 0.0000,  0.0000,  0.0000)
  58 H      6.812712    6.694448   20.960481    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800636    8.849067   20.034343    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001106    8.962232   19.010071    ( 0.0000,  0.0000,  0.0000)
  61 H      0.668472    7.928414   20.408212    ( 0.0000,  0.0000,  0.0000)
  62 H      1.005917    8.590184   18.955288    ( 0.0000,  0.0000,  0.0000)
  63 H      4.684273    5.720907   20.468215    ( 0.0000,  0.0000,  0.0000)
  64 H      4.623906    7.306495   20.529057    ( 0.0000,  0.0000,  0.0000)
  65 O      7.345681    2.116657   19.985003    ( 0.0000,  0.0000,  0.0000)
  66 O      3.811761    4.231299   19.627291    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107696    8.796438   19.924053    ( 0.0000,  0.0000,  0.0000)
  68 O      4.858898    2.238738   21.036252    ( 0.0000,  0.0000,  0.0000)
  69 O      0.109368    6.794237   21.061782    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826617    8.887605   19.988835    ( 0.0000,  0.0000,  0.0000)
  71 O      1.099625    4.458457   19.957514    ( 0.0000,  0.0000,  0.0000)
  72 O      5.148707    6.519994   20.840714    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:14:36  -3.71   +inf  -266.159032    3             
iter:   2  20:15:39  -4.32  -3.09  -266.149815    3             
iter:   3  20:16:42  -4.77  -3.14  -266.143514    3             
iter:   4  20:17:45  -4.65  -3.38  -266.137783    3             
iter:   5  20:18:48  -5.21  -3.59  -266.136565    3             
iter:   6  20:19:51  -5.36  -3.72  -266.136459    3             
iter:   7  20:20:54  -5.72  -3.92  -266.136724    2             
iter:   8  20:21:57  -6.18  -3.92  -266.136439    2             
iter:   9  20:23:00  -5.70  -4.04  -266.136227    3             
iter:  10  20:24:04  -6.83  -4.25  -266.136204    2             
iter:  11  20:25:07  -6.86  -4.44  -266.136138    2             
iter:  12  20:26:10  -7.08  -4.45  -266.136165    2             
iter:  13  20:27:13  -7.17  -4.70  -266.136187    2             
iter:  14  20:28:16  -7.57  -4.82  -266.136170    2             

Converged after 14 iterations.

Dipole moment: (23.930055, 11.283342, 0.085938) |e|*Ang

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

Kinetic:       -627.608792
Potential:     +470.758281
External:        +0.000000
XC:            -119.961906
Entropy (-ST):   -0.555037
Local:          +10.953766
--------------------------
Free energy:   -266.413689
Extrapolated:  -266.136170

Fermi level: -2.26178

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.52626    0.23342
  0   295     -2.46274    0.22045
  0   296     -2.44152    0.21446
  0   297     -2.29802    0.14740

  1   294     -2.56426    0.23842
  1   295     -2.54506    0.23611
  1   296     -2.50144    0.22914
  1   297     -2.39439    0.19755



Forces in eV/Ang:
  0 Cu    0.00415   -0.00292    0.03688
  1 Cu    0.00335    0.00154    0.04217
  2 Cu   -0.00441   -0.00211    0.03904
  3 Cu   -0.00060    0.00614    0.04524
  4 Cu    0.01357    0.00539   -0.00444
  5 Cu    0.00726   -0.01011   -0.00881
  6 Cu   -0.00726    0.01469    0.01649
  7 Cu   -0.00387   -0.00682   -0.00428
  8 Cu    0.00405   -0.00184   -0.00214
  9 Cu    0.00630    0.00785    0.03684
 10 Cu   -0.00212   -0.00868   -0.00852
 11 Cu    0.00135    0.00241    0.01240
 12 Cu   -0.02797   -0.00031    0.02186
 13 Cu   -0.01268    0.02625    0.01718
 14 Cu    0.04589   -0.02147   -0.22540
 15 Cu    0.00678    0.03002    0.03026
 16 Cu   -0.00204   -0.00081    0.04316
 17 Cu    0.00289    0.00627    0.03337
 18 Cu   -0.00077    0.00070    0.04450
 19 Cu   -0.00203    0.00417    0.04428
 20 Cu   -0.00076   -0.01094   -0.01400
 21 Cu    0.00146   -0.00962    0.01578
 22 Cu   -0.00673    0.00255   -0.00804
 23 Cu   -0.00575   -0.00870    0.03843
 24 Cu    0.00093   -0.00103   -0.00203
 25 Cu    0.00880    0.00436   -0.00406
 26 Cu    0.00013   -0.00409   -0.00206
 27 Cu    0.01726   -0.00950    0.01724
 28 Cu   -0.00017   -0.00868    0.00945
 29 Cu   -0.02089   -0.02239    0.02693
 30 Cu    0.00154    0.00035    0.04503
 31 Cu   -0.00129   -0.00051    0.03760
 32 Cu    0.00159    0.00287   -0.01006
 33 Cu   -0.00210    0.00586   -0.02246
 34 Cu   -0.00162    0.00637   -0.00494
 35 Cu   -0.01022   -0.00038   -0.01147
 36 Cu   -0.01045   -0.00522    0.01531
 37 Cu    0.00023    0.00053    0.01873
 38 Cu    0.00413    0.00095    0.04517
 39 Cu    0.00024    0.00143    0.04645
 40 Cu   -0.00199    0.00130   -0.02085
 41 Cu    0.00617   -0.00502   -0.00854
 42 Cu    0.00762   -0.00109    0.00086
 43 Cu   -0.00173   -0.00037    0.01231
 44 Cu    0.00023    0.00519   -0.01044
 45 Cu   -0.00118    0.00008    0.01985
 46 Cu   -0.00181    0.00800    0.01089
 47 Cu    0.00529   -0.00085    0.01353
 48 H    -0.04192   -0.04083    0.03392
 49 H     0.05711    0.01762    0.01049
 50 H    -0.10644    0.35077   -0.24832
 51 H    -0.06631    0.15627   -0.37135
 52 H     1.03593   -0.95912    2.54492
 53 H    -0.04962    0.01919    0.00820
 54 H     0.01314    0.00099    0.00404
 55 H    -0.25110    0.25362   -0.22843
 56 H     0.67576   -1.10968   -0.01286
 57 H    -0.02498    0.00630   -0.02803
 58 H     0.01992   -0.00059   -0.02061
 59 H     0.01153   -0.00291    0.02246
 60 H     0.02985   -0.01835    0.00995
 61 H     0.02272    0.06658   -0.03002
 62 H     0.00910    0.02378   -0.01939
 63 H     0.04615    0.11441   -0.16857
 64 H    -0.03460   -0.00306   -0.04212
 65 O    -0.25177   -0.00605    0.03011
 66 O    -0.62032    0.52473   -1.70126
 67 O     0.02471    0.02382    0.04052
 68 O    -0.35805    0.70054   -0.49434
 69 O     0.01209   -0.03188    0.06282
 70 O     0.05016    0.19300    0.10159
 71 O     0.00143   -0.04478    0.08486
 72 O    -0.07064   -0.07409    0.07853

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167306    1.482261   14.193960    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456192    3.706752   14.202762    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735920    1.482583   14.198484    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.009910    3.709600   14.218268    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.310074    4.441456   16.302037    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.023011    2.215428   16.306570    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.712252    4.454287   16.434859    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451917    2.215581   16.299053    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734700    5.922817   14.208269    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021620    8.152915   14.199544    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302024    5.927245   14.203263    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587432    8.157706   14.195308    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591916    6.674118   16.293256    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306616    8.902766   16.303015    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020385    6.671123   16.302080    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303074    1.481035   14.196350    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594121    3.707814   14.201685    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172989    4.445258   16.307211    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591333    2.218166   16.291429    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167539    5.930188   14.197738    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451250    8.147584   14.199296    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734805    8.895648   16.285036    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.450268    6.665151   16.322301    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164599    8.895804   16.281111    ( 0.0000,  0.0000,  0.0000)
  48 H      0.215505    1.257927   20.035451    ( 0.0000,  0.0000,  0.0000)
  49 H      7.063562    2.129196   19.028191    ( 0.0000,  0.0000,  0.0000)
  50 H      5.858496    2.143430   20.789036    ( 0.0000,  0.0000,  0.0000)
  51 H      2.887492    4.252087   20.030066    ( 0.0000,  0.0000,  0.0000)
  52 H      3.541962    4.461864   18.486821    ( 0.0000,  0.0000,  0.0000)
  53 H      0.601471    3.583737   20.062738    ( 0.0000,  0.0000,  0.0000)
  54 H      0.998002    4.650365   18.987089    ( 0.0000,  0.0000,  0.0000)
  55 H      4.440952    1.341019   20.712762    ( 0.0000,  0.0000,  0.0000)
  56 H      4.393548    3.115174   20.413399    ( 0.0000,  0.0000,  0.0000)
  57 H      0.481074    5.922497   20.736736    ( 0.0000,  0.0000,  0.0000)
  58 H      6.811361    6.693470   20.960391    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801488    8.845088   20.035063    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001741    8.959308   19.011937    ( 0.0000,  0.0000,  0.0000)
  61 H      0.666981    7.926425   20.408820    ( 0.0000,  0.0000,  0.0000)
  62 H      1.005228    8.586938   18.955859    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685193    5.718121   20.464029    ( 0.0000,  0.0000,  0.0000)
  64 H      4.622459    7.303514   20.529256    ( 0.0000,  0.0000,  0.0000)
  65 O      7.345602    2.115628   19.987453    ( 0.0000,  0.0000,  0.0000)
  66 O      3.808617    4.226680   19.604493    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107498    8.793441   19.924199    ( 0.0000,  0.0000,  0.0000)
  68 O      4.851080    2.252573   21.028323    ( 0.0000,  0.0000,  0.0000)
  69 O      0.108027    6.794075   21.062434    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826815    8.885167   19.990392    ( 0.0000,  0.0000,  0.0000)
  71 O      1.097580    4.458895   19.960366    ( 0.0000,  0.0000,  0.0000)
  72 O      5.147350    6.516290   20.840822    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:29:57  -3.59   +inf  -266.228563    3             
iter:   2  20:31:00  -4.08  -2.98  -266.213891    3             
iter:   3  20:32:03  -4.59  -3.04  -266.201817    3             
iter:   4  20:33:06  -4.56  -3.33  -266.194464    3             
iter:   5  20:34:09  -5.05  -3.53  -266.192867    3             
iter:   6  20:35:12  -5.27  -3.65  -266.192615    3             
iter:   7  20:36:16  -5.53  -3.86  -266.193015    2             
iter:   8  20:37:19  -6.11  -3.83  -266.192632    2             
iter:   9  20:38:22  -5.57  -3.95  -266.192307    3             
iter:  10  20:39:25  -6.75  -4.23  -266.192278    2             
iter:  11  20:40:28  -6.76  -4.38  -266.192206    2             
iter:  12  20:41:32  -7.09  -4.44  -266.192244    2             
iter:  13  20:42:35  -7.09  -4.61  -266.192246    2             
iter:  14  20:43:38  -7.84  -4.86  -266.192246    2             

Converged after 14 iterations.

Dipole moment: (23.972463, 11.792947, 0.101400) |e|*Ang

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

Kinetic:       -627.449171
Potential:     +470.620758
External:        +0.000000
XC:            -120.040378
Entropy (-ST):   -0.554825
Local:          +10.953958
--------------------------
Free energy:   -266.469658
Extrapolated:  -266.192246

Fermi level: -2.24907

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.51264    0.23328
  0   295     -2.45083    0.22066
  0   296     -2.42960    0.21470
  0   297     -2.28543    0.14748

  1   294     -2.55149    0.23841
  1   295     -2.53215    0.23608
  1   296     -2.48897    0.22919
  1   297     -2.38190    0.19764



Forces in eV/Ang:
  0 Cu    0.00412   -0.00293    0.03754
  1 Cu    0.00327    0.00144    0.04283
  2 Cu   -0.00411   -0.00202    0.03932
  3 Cu   -0.00051    0.00598    0.04579
  4 Cu    0.01354    0.00657   -0.00085
  5 Cu    0.00740   -0.01069   -0.00903
  6 Cu   -0.00835    0.01591    0.01883
  7 Cu   -0.00411   -0.00724   -0.00468
  8 Cu    0.00396   -0.00170   -0.00312
  9 Cu    0.00274    0.00560    0.03620
 10 Cu   -0.00199   -0.01051   -0.01042
 11 Cu    0.00453    0.00051    0.00907
 12 Cu   -0.03254   -0.00066    0.02823
 13 Cu   -0.01516    0.02941    0.02563
 14 Cu    0.06802   -0.03104   -0.31988
 15 Cu    0.00707    0.02799    0.03275
 16 Cu   -0.00191   -0.00076    0.04378
 17 Cu    0.00292    0.00596    0.03398
 18 Cu   -0.00073    0.00073    0.04551
 19 Cu   -0.00210    0.00411    0.04479
 20 Cu   -0.00082   -0.01094   -0.01490
 21 Cu    0.00024   -0.01014    0.01922
 22 Cu   -0.00601    0.00300   -0.00673
 23 Cu   -0.00604   -0.00458    0.03831
 24 Cu    0.00046   -0.00041   -0.00246
 25 Cu    0.01155    0.00507   -0.00409
 26 Cu    0.00116   -0.00495   -0.00154
 27 Cu    0.01476   -0.00976    0.01887
 28 Cu   -0.00102   -0.00807    0.01088
 29 Cu   -0.01866   -0.02126    0.02739
 30 Cu    0.00128    0.00047    0.04515
 31 Cu   -0.00128   -0.00029    0.03832
 32 Cu    0.00169    0.00328   -0.01088
 33 Cu   -0.00110    0.00674   -0.01976
 34 Cu   -0.00188    0.00626   -0.00555
 35 Cu   -0.01040   -0.00000   -0.01231
 36 Cu   -0.02000   -0.00579    0.01401
 37 Cu    0.00067    0.00133    0.02298
 38 Cu    0.00394    0.00105    0.04575
 39 Cu    0.00028    0.00145    0.04706
 40 Cu   -0.00182    0.00052   -0.02003
 41 Cu    0.00610   -0.00655   -0.00620
 42 Cu    0.00815   -0.00135    0.00494
 43 Cu   -0.00427    0.00054    0.00840
 44 Cu   -0.00021    0.00544   -0.01103
 45 Cu   -0.00056   -0.00022    0.02326
 46 Cu   -0.00487    0.01521    0.00835
 47 Cu    0.00546    0.00008    0.01585
 48 H    -0.05906   -0.02622    0.03969
 49 H     0.06632    0.01840    0.04003
 50 H    -0.16443    0.36628   -0.24507
 51 H    -0.09336    0.17758   -0.45792
 52 H     0.94005   -0.91977    2.42340
 53 H    -0.05246    0.01565    0.01157
 54 H     0.01082    0.00419   -0.00730
 55 H    -0.24808    0.28420   -0.22691
 56 H     0.68843   -1.11068   -0.00186
 57 H    -0.02656    0.01139   -0.02630
 58 H     0.03277    0.00188   -0.01878
 59 H    -0.00646   -0.00090    0.02301
 60 H     0.03262   -0.01769   -0.00412
 61 H     0.02373    0.06755   -0.03054
 62 H     0.00871    0.02259   -0.03402
 63 H     0.06119    0.13684   -0.16578
 64 H    -0.02680   -0.01183   -0.03895
 65 O    -0.25501   -0.02139   -0.00642
 66 O    -0.54137    0.50142   -1.38621
 67 O     0.02521    0.03169    0.05066
 68 O    -0.28532    0.62573   -0.48741
 69 O    -0.00437   -0.04417    0.06252
 70 O     0.07184    0.20775    0.11523
 71 O     0.02907   -0.04914    0.08917
 72 O    -0.09097   -0.08262    0.06811

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167618    1.482366   14.193879    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.457162    3.707508   14.204521    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735759    1.482744   14.198355    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.008625    3.710516   14.220308    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.309847    4.441699   16.301414    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022835    2.215878   16.305257    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.708999    4.455971   16.449808    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452064    2.216322   16.299191    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734582    5.921575   14.210186    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021558    8.152498   14.199494    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301718    5.927251   14.203126    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587354    8.157697   14.194898    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592492    6.673967   16.292917    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306738    8.902343   16.302350    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019869    6.670422   16.302731    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302935    1.481341   14.195992    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594186    3.708022   14.201701    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.173501    4.445201   16.308240    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591313    2.218086   16.290516    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167998    5.929930   14.198718    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451417    8.147093   14.199253    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734669    8.895624   16.284265    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.450444    6.664843   16.323571    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164760    8.895578   16.280416    ( 0.0000,  0.0000,  0.0000)
  48 H      0.216241    1.256488   20.036310    ( 0.0000,  0.0000,  0.0000)
  49 H      7.063574    2.128359   19.030193    ( 0.0000,  0.0000,  0.0000)
  50 H      5.852514    2.153044   20.787915    ( 0.0000,  0.0000,  0.0000)
  51 H      2.893865    4.249247   20.026139    ( 0.0000,  0.0000,  0.0000)
  52 H      3.553892    4.446266   18.486832    ( 0.0000,  0.0000,  0.0000)
  53 H      0.599981    3.583681   20.064043    ( 0.0000,  0.0000,  0.0000)
  54 H      0.998596    4.650722   18.989779    ( 0.0000,  0.0000,  0.0000)
  55 H      4.436892    1.351529   20.711716    ( 0.0000,  0.0000,  0.0000)
  56 H      4.388598    3.122422   20.387930    ( 0.0000,  0.0000,  0.0000)
  57 H      0.479838    5.922095   20.737752    ( 0.0000,  0.0000,  0.0000)
  58 H      6.810234    6.692709   20.960303    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802199    8.841375   20.035878    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002446    8.956553   19.013624    ( 0.0000,  0.0000,  0.0000)
  61 H      0.665605    7.924753   20.409393    ( 0.0000,  0.0000,  0.0000)
  62 H      1.004579    8.584002   18.956303    ( 0.0000,  0.0000,  0.0000)
  63 H      4.686508    5.715985   20.459420    ( 0.0000,  0.0000,  0.0000)
  64 H      4.620717    7.300830   20.529278    ( 0.0000,  0.0000,  0.0000)
  65 O      7.344988    2.115024   19.988899    ( 0.0000,  0.0000,  0.0000)
  66 O      3.805579    4.221119   19.584439    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107433    8.790778   19.924630    ( 0.0000,  0.0000,  0.0000)
  68 O      4.842814    2.268046   21.018126    ( 0.0000,  0.0000,  0.0000)
  69 O      0.106863    6.793824   21.063168    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827157    8.883252   19.992087    ( 0.0000,  0.0000,  0.0000)
  71 O      1.095985    4.459012   19.963578    ( 0.0000,  0.0000,  0.0000)
  72 O      5.145610    6.512314   20.840868    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:45:44  -3.48   +inf  -266.305595    4             
iter:   2  20:46:47  -3.87  -2.87  -266.282635    3             
iter:   3  20:47:50  -4.42  -2.95  -266.262070    3             
iter:   4  20:48:53  -4.49  -3.28  -266.252680    3             
iter:   5  20:49:56  -4.89  -3.47  -266.250498    3             
iter:   6  20:50:59  -5.19  -3.57  -266.249979    2             
iter:   7  20:52:02  -5.33  -3.80  -266.250580    3             
iter:   8  20:53:05  -6.07  -3.75  -266.250086    2             
iter:   9  20:54:09  -5.44  -3.86  -266.249602    3             
iter:  10  20:55:12  -6.60  -4.19  -266.249564    2             
iter:  11  20:56:15  -6.65  -4.32  -266.249483    2             
iter:  12  20:57:18  -7.14  -4.41  -266.249529    2             
iter:  13  20:58:21  -6.91  -4.53  -266.249510    2             
iter:  14  20:59:24  -7.49  -4.71  -266.249543    2             

Converged after 14 iterations.

Dipole moment: (23.989565, 12.236515, 0.113688) |e|*Ang

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

Kinetic:       -627.094079
Potential:     +470.351509
External:        +0.000000
XC:            -120.184173
Entropy (-ST):   -0.554615
Local:          +10.954508
--------------------------
Free energy:   -266.526851
Extrapolated:  -266.249543

Fermi level: -2.23860

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.50119    0.23313
  0   295     -2.44118    0.22087
  0   296     -2.42002    0.21497
  0   297     -2.27503    0.14752

  1   294     -2.54101    0.23841
  1   295     -2.52144    0.23605
  1   296     -2.47873    0.22923
  1   297     -2.37160    0.19771



Forces in eV/Ang:
  0 Cu    0.00409   -0.00290    0.03852
  1 Cu    0.00316    0.00160    0.04395
  2 Cu   -0.00381   -0.00193    0.03996
  3 Cu   -0.00034    0.00603    0.04671
  4 Cu    0.01353    0.00809    0.00385
  5 Cu    0.00759   -0.01117   -0.00882
  6 Cu   -0.00966    0.01741    0.02183
  7 Cu   -0.00426   -0.00762   -0.00451
  8 Cu    0.00373   -0.00141   -0.00357
  9 Cu   -0.00174    0.00259    0.03437
 10 Cu   -0.00164   -0.01222   -0.01170
 11 Cu    0.00884   -0.00219    0.00402
 12 Cu   -0.03717   -0.00107    0.03698
 13 Cu   -0.01758    0.03187    0.03661
 14 Cu    0.09056   -0.04049   -0.41706
 15 Cu    0.00746    0.02538    0.03668
 16 Cu   -0.00188   -0.00065    0.04476
 17 Cu    0.00289    0.00537    0.03492
 18 Cu   -0.00062    0.00076    0.04663
 19 Cu   -0.00212    0.00379    0.04564
 20 Cu   -0.00097   -0.01103   -0.01537
 21 Cu   -0.00117   -0.01077    0.02365
 22 Cu   -0.00525    0.00338   -0.00490
 23 Cu   -0.00613    0.00066    0.03709
 24 Cu    0.00008    0.00024   -0.00237
 25 Cu    0.01411    0.00571   -0.00367
 26 Cu    0.00211   -0.00547   -0.00057
 27 Cu    0.01115   -0.00964    0.02213
 28 Cu   -0.00221   -0.00685    0.01376
 29 Cu   -0.01593   -0.01959    0.02913
 30 Cu    0.00101    0.00058    0.04559
 31 Cu   -0.00132    0.00018    0.03934
 32 Cu    0.00166    0.00391   -0.01096
 33 Cu    0.00007    0.00795   -0.01609
 34 Cu   -0.00227    0.00605   -0.00526
 35 Cu   -0.01090    0.00016   -0.01270
 36 Cu   -0.02910   -0.00608    0.01415
 37 Cu    0.00081    0.00193    0.02838
 38 Cu    0.00376    0.00120    0.04665
 39 Cu    0.00034    0.00119    0.04798
 40 Cu   -0.00165   -0.00059   -0.01859
 41 Cu    0.00615   -0.00859   -0.00309
 42 Cu    0.00884   -0.00177    0.01010
 43 Cu   -0.00697    0.00147    0.00394
 44 Cu   -0.00068    0.00592   -0.01133
 45 Cu    0.00061   -0.00004    0.02834
 46 Cu   -0.00774    0.02168    0.00683
 47 Cu    0.00519    0.00168    0.01986
 48 H    -0.08524    0.00376    0.04161
 49 H     0.05844    0.01912    0.01020
 50 H    -0.19096    0.37637   -0.24730
 51 H    -0.18316    0.20017   -0.51268
 52 H     0.80848   -0.85476    2.24527
 53 H    -0.05567    0.00868    0.01518
 54 H     0.01031    0.00329    0.00172
 55 H    -0.24599    0.30072   -0.22592
 56 H     0.68945   -1.08289    0.00365
 57 H    -0.02401    0.00771   -0.02669
 58 H     0.04452    0.00331   -0.01627
 59 H    -0.01426    0.00149    0.02318
 60 H     0.03305   -0.01808   -0.00660
 61 H     0.02522    0.06780   -0.02931
 62 H     0.01009    0.02550   -0.03249
 63 H     0.05942    0.13017   -0.17246
 64 H    -0.01015   -0.03298   -0.03003
 65 O    -0.22775   -0.05348    0.02121
 66 O    -0.36720    0.44983   -1.03175
 67 O     0.02177    0.03837    0.04413
 68 O    -0.24581    0.54097   -0.44882
 69 O    -0.02487   -0.04683    0.06364
 70 O     0.08388    0.22004    0.11525
 71 O     0.05477   -0.04560    0.06862
 72 O    -0.09996   -0.04552    0.06577

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168013    1.482487   14.193833    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.458239    3.708362   14.206683    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735571    1.482886   14.198209    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.007237    3.711533   14.222602    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.309348    4.441961   16.301030    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022513    2.216595   16.304097    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.706067    4.457483   16.465201    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452270    2.217248   16.299644    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734420    5.920188   14.212555    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021475    8.152012   14.199488    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301447    5.927287   14.203020    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587297    8.157647   14.194487    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593175    6.673730   16.292713    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306873    8.901799   16.301694    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019268    6.669540   16.303671    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302746    1.481707   14.195632    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594182    3.708244   14.201692    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.173690    4.445055   16.309275    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591316    2.217995   16.289654    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168492    5.929640   14.199861    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451611    8.146576   14.199173    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734523    8.895601   16.283549    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.450534    6.664808   16.324868    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164980    8.895352   16.279776    ( 0.0000,  0.0000,  0.0000)
  48 H      0.216265    1.255348   20.037480    ( 0.0000,  0.0000,  0.0000)
  49 H      7.064167    2.127748   19.032205    ( 0.0000,  0.0000,  0.0000)
  50 H      5.844486    2.164536   20.785172    ( 0.0000,  0.0000,  0.0000)
  51 H      2.899718    4.246169   20.020443    ( 0.0000,  0.0000,  0.0000)
  52 H      3.572875    4.424321   18.489120    ( 0.0000,  0.0000,  0.0000)
  53 H      0.597996    3.583804   20.065530    ( 0.0000,  0.0000,  0.0000)
  54 H      0.999429    4.651032   18.992384    ( 0.0000,  0.0000,  0.0000)
  55 H      4.432212    1.364330   20.709431    ( 0.0000,  0.0000,  0.0000)
  56 H      4.383482    3.129795   20.359180    ( 0.0000,  0.0000,  0.0000)
  57 H      0.478592    5.921887   20.738517    ( 0.0000,  0.0000,  0.0000)
  58 H      6.809573    6.692273   20.960237    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802663    8.838153   20.036766    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003196    8.954112   19.015006    ( 0.0000,  0.0000,  0.0000)
  61 H      0.664456    7.923587   20.409897    ( 0.0000,  0.0000,  0.0000)
  62 H      1.004021    8.581621   18.956610    ( 0.0000,  0.0000,  0.0000)
  63 H      4.688241    5.714729   20.454387    ( 0.0000,  0.0000,  0.0000)
  64 H      4.618815    7.298413   20.529148    ( 0.0000,  0.0000,  0.0000)
  65 O      7.343927    2.114638   19.989460    ( 0.0000,  0.0000,  0.0000)
  66 O      3.803580    4.215246   19.569019    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107490    8.788727   19.925355    ( 0.0000,  0.0000,  0.0000)
  68 O      4.834503    2.284394   21.006052    ( 0.0000,  0.0000,  0.0000)
  69 O      0.105794    6.793464   21.064008    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827784    8.882148   19.993918    ( 0.0000,  0.0000,  0.0000)
  71 O      1.095153    4.458800   19.966964    ( 0.0000,  0.0000,  0.0000)
  72 O      5.143390    6.508536   20.840855    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:03:49  -3.38   +inf  -266.378868    4             
iter:   2  21:04:52  -3.78  -2.83  -266.348694    3             
iter:   3  21:05:55  -4.34  -2.91  -266.323676    3             
iter:   4  21:06:58  -4.42  -3.23  -266.312471    3             
iter:   5  21:08:01  -4.75  -3.43  -266.309568    3             
iter:   6  21:09:04  -5.08  -3.51  -266.308784    2             
iter:   7  21:10:07  -5.20  -3.75  -266.309535    3             
iter:   8  21:11:10  -5.99  -3.70  -266.308937    2             
iter:   9  21:12:13  -5.32  -3.79  -266.308292    3             
iter:  10  21:13:16  -6.57  -4.14  -266.308237    2             
iter:  11  21:14:19  -6.56  -4.27  -266.308151    2             
iter:  12  21:15:22  -7.18  -4.40  -266.308198    2             
iter:  13  21:16:25  -6.83  -4.47  -266.308169    2             
iter:  14  21:17:28  -7.31  -4.62  -266.308213    2             
iter:  15  21:18:31  -7.96  -4.85  -266.308211    2             

Converged after 15 iterations.

Dipole moment: (23.987214, 12.571014, 0.122305) |e|*Ang

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

Kinetic:       -626.310634
Potential:     +469.741292
External:        +0.000000
XC:            -120.416691
Entropy (-ST):   -0.554463
Local:          +10.955054
--------------------------
Free energy:   -266.585442
Extrapolated:  -266.308211

Fermi level: -2.23102

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.49255    0.23296
  0   295     -2.43452    0.22110
  0   296     -2.41344    0.21527
  0   297     -2.26752    0.14756

  1   294     -2.53348    0.23842
  1   295     -2.51355    0.23601
  1   296     -2.47134    0.22927
  1   297     -2.36413    0.19775



Forces in eV/Ang:
  0 Cu    0.00390   -0.00278    0.03893
  1 Cu    0.00308    0.00089    0.04447
  2 Cu   -0.00357   -0.00181    0.04008
  3 Cu   -0.00032    0.00516    0.04709
  4 Cu    0.01304    0.00952    0.00903
  5 Cu    0.00760   -0.01204   -0.00956
  6 Cu   -0.01097    0.01866    0.02436
  7 Cu   -0.00454   -0.00845   -0.00539
  8 Cu    0.00383   -0.00055   -0.00430
  9 Cu   -0.00733   -0.00066    0.03089
 10 Cu   -0.00165   -0.01341   -0.01303
 11 Cu    0.01387   -0.00517   -0.00320
 12 Cu   -0.04022   -0.00102    0.04431
 13 Cu   -0.01980    0.03354    0.04607
 14 Cu    0.11030   -0.04832   -0.51434
 15 Cu    0.00727    0.02272    0.03833
 16 Cu   -0.00167   -0.00058    0.04530
 17 Cu    0.00295    0.00566    0.03534
 18 Cu   -0.00064    0.00076    0.04726
 19 Cu   -0.00206    0.00429    0.04594
 20 Cu   -0.00103   -0.01075   -0.01670
 21 Cu   -0.00305   -0.01094    0.02877
 22 Cu   -0.00402    0.00420   -0.00315
 23 Cu   -0.00650    0.00684    0.03406
 24 Cu   -0.00069    0.00034   -0.00287
 25 Cu    0.01632    0.00589   -0.00300
 26 Cu    0.00351   -0.00615   -0.00045
 27 Cu    0.00711   -0.01037    0.02391
 28 Cu   -0.00368   -0.00543    0.01461
 29 Cu   -0.01288   -0.01756    0.02868
 30 Cu    0.00097    0.00071    0.04527
 31 Cu   -0.00126   -0.00029    0.03966
 32 Cu    0.00196    0.00426   -0.01201
 33 Cu    0.00167    0.00904   -0.01224
 34 Cu   -0.00274    0.00607   -0.00506
 35 Cu   -0.01111    0.00069   -0.01265
 36 Cu   -0.03687   -0.00528    0.01198
 37 Cu    0.00117    0.00347    0.03100
 38 Cu    0.00353    0.00134    0.04718
 39 Cu    0.00021    0.00183    0.04850
 40 Cu   -0.00128   -0.00154   -0.01767
 41 Cu    0.00593   -0.01073   -0.00011
 42 Cu    0.00958   -0.00193    0.01611
 43 Cu   -0.00916    0.00210   -0.00118
 44 Cu   -0.00122    0.00601   -0.01242
 45 Cu    0.00167    0.00003    0.03115
 46 Cu   -0.01061    0.02580    0.00309
 47 Cu    0.00507    0.00344    0.02191
 48 H    -0.10991    0.03426    0.04068
 49 H     0.03919    0.01908   -0.06122
 50 H    -0.17323    0.37209   -0.25262
 51 H    -0.31074    0.22072   -0.53580
 52 H     0.65042   -0.76452    2.00798
 53 H    -0.05483    0.00385    0.01852
 54 H     0.01113   -0.00009    0.02425
 55 H    -0.24370    0.29037   -0.22550
 56 H     0.67197   -1.01800    0.00684
 57 H    -0.01906   -0.00153   -0.02761
 58 H     0.04387    0.00262   -0.01409
 59 H    -0.00404    0.00430    0.02306
 60 H     0.03090   -0.01995    0.00635
 61 H     0.02769    0.06887   -0.02704
 62 H     0.01335    0.03239   -0.01365
 63 H     0.04200    0.09707   -0.18743
 64 H     0.00485   -0.05056   -0.02142
 65 O    -0.18543   -0.08078    0.09036
 66 O    -0.13439    0.36180   -0.67863
 67 O     0.01545    0.03934    0.02129
 68 O    -0.24020    0.45356   -0.38992
 69 O    -0.03586   -0.04187    0.06521
 70 O     0.07567    0.22554    0.09660
 71 O     0.07361   -0.04166    0.03055
 72 O    -0.08859    0.01644    0.07479

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168516    1.482638   14.193822    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.459376    3.709297   14.209305    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735351    1.482986   14.198021    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.005808    3.712626   14.225085    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308449    4.442244   16.301066    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.021975    2.217677   16.303279    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.703934    4.458591   16.479632    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452551    2.218394   16.300529    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734193    5.918700   14.215447    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021357    8.151441   14.199528    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301255    5.927363   14.202958    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587283    8.157534   14.194078    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593945    6.673371   16.292709    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307003    8.901122   16.301072    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018583    6.668443   16.304976    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302487    1.482151   14.195276    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594076    3.708486   14.201646    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.173377    4.444811   16.310260    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591353    2.217911   16.288907    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168996    5.929318   14.201130    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451830    8.146040   14.199023    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734380    8.895577   16.282949    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.450481    6.665159   16.326117    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165269    8.895153   16.279239    ( 0.0000,  0.0000,  0.0000)
  48 H      0.215133    1.254954   20.038991    ( 0.0000,  0.0000,  0.0000)
  49 H      7.065290    2.127443   19.033325    ( 0.0000,  0.0000,  0.0000)
  50 H      5.834412    2.178261   20.780248    ( 0.0000,  0.0000,  0.0000)
  51 H      2.902977    4.243199   20.012588    ( 0.0000,  0.0000,  0.0000)
  52 H      3.599686    4.395009   18.494387    ( 0.0000,  0.0000,  0.0000)
  53 H      0.595389    3.584084   20.067239    ( 0.0000,  0.0000,  0.0000)
  54 H      1.000589    4.651226   18.995094    ( 0.0000,  0.0000,  0.0000)
  55 H      4.426671    1.379510   20.705498    ( 0.0000,  0.0000,  0.0000)
  56 H      4.378862    3.136636   20.327161    ( 0.0000,  0.0000,  0.0000)
  57 H      0.477414    5.921824   20.738912    ( 0.0000,  0.0000,  0.0000)
  58 H      6.809551    6.692262   20.960220    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802918    8.835626   20.037717    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003952    8.952087   19.016106    ( 0.0000,  0.0000,  0.0000)
  61 H      0.663661    7.923146   20.410312    ( 0.0000,  0.0000,  0.0000)
  62 H      1.003625    8.580088   18.956953    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690298    5.714357   20.448705    ( 0.0000,  0.0000,  0.0000)
  64 H      4.616898    7.296149   20.528900    ( 0.0000,  0.0000,  0.0000)
  65 O      7.342706    2.114212   19.989785    ( 0.0000,  0.0000,  0.0000)
  66 O      3.804465    4.209701   19.560546    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107622    8.787537   19.926219    ( 0.0000,  0.0000,  0.0000)
  68 O      4.826156    2.300873   20.992691    ( 0.0000,  0.0000,  0.0000)
  69 O      0.104744    6.793020   21.065028    ( 0.0000,  0.0000,  0.0000)
  70 O      3.828706    8.882165   19.995736    ( 0.0000,  0.0000,  0.0000)
  71 O      1.095471    4.458224   19.970146    ( 0.0000,  0.0000,  0.0000)
  72 O      5.140723    6.505782   20.840926    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:20:12  -3.29   +inf  -266.452695    4             
iter:   2  21:21:15  -3.69  -2.79  -266.417383    3             
iter:   3  21:22:18  -4.29  -2.88  -266.386925    3             
iter:   4  21:23:21  -4.42  -3.22  -266.375513    3             
iter:   5  21:24:24  -4.67  -3.42  -266.372278    2             
iter:   6  21:25:27  -5.06  -3.46  -266.371238    3             
iter:   7  21:26:30  -5.07  -3.71  -266.372177    3             
iter:   8  21:27:33  -5.97  -3.66  -266.371476    2             
iter:   9  21:28:37  -5.23  -3.75  -266.370674    3             
iter:  10  21:29:40  -6.57  -4.13  -266.370609    2             
iter:  11  21:30:43  -6.48  -4.25  -266.370523    2             
iter:  12  21:31:46  -7.30  -4.40  -266.370563    2             
iter:  13  21:32:49  -6.77  -4.47  -266.370536    2             
iter:  14  21:33:52  -7.09  -4.51  -266.370591    2             
iter:  15  21:34:55  -7.95  -4.80  -266.370589    2             

Converged after 15 iterations.

Dipole moment: (23.974792, 12.756517, 0.124089) |e|*Ang

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

Kinetic:       -625.446926
Potential:     +469.083753
External:        +0.000000
XC:            -120.684175
Entropy (-ST):   -0.554344
Local:          +10.953932
--------------------------
Free energy:   -266.647761
Extrapolated:  -266.370589

Fermi level: -2.22874

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.48909    0.23277
  0   295     -2.43325    0.22136
  0   296     -2.41219    0.21557
  0   297     -2.26525    0.14757

  1   294     -2.53131    0.23843
  1   295     -2.51090    0.23596
  1   296     -2.46916    0.22929
  1   297     -2.36193    0.19779



Forces in eV/Ang:
  0 Cu    0.00378   -0.00265    0.03904
  1 Cu    0.00288    0.00111    0.04496
  2 Cu   -0.00327   -0.00171    0.04002
  3 Cu   -0.00005    0.00514    0.04726
  4 Cu    0.01267    0.01145    0.01452
  5 Cu    0.00775   -0.01250   -0.00995
  6 Cu   -0.01260    0.02036    0.02703
  7 Cu   -0.00462   -0.00902   -0.00552
  8 Cu    0.00289    0.00011   -0.00353
  9 Cu   -0.01422   -0.00528    0.02416
 10 Cu   -0.00090   -0.01465   -0.01283
 11 Cu    0.02065   -0.00957   -0.01338
 12 Cu   -0.04138   -0.00160    0.05180
 13 Cu   -0.02053    0.03183    0.05616
 14 Cu    0.12400   -0.05424   -0.59830
 15 Cu    0.00686    0.01836    0.04064
 16 Cu   -0.00172   -0.00041    0.04555
 17 Cu    0.00285    0.00505    0.03546
 18 Cu   -0.00049    0.00079    0.04760
 19 Cu   -0.00201    0.00386    0.04602
 20 Cu   -0.00133   -0.01083   -0.01740
 21 Cu   -0.00498   -0.01127    0.03407
 22 Cu   -0.00306    0.00471   -0.00154
 23 Cu   -0.00602    0.01465    0.02772
 24 Cu   -0.00058    0.00125   -0.00204
 25 Cu    0.01798    0.00617   -0.00181
 26 Cu    0.00418   -0.00561    0.00115
 27 Cu    0.00171   -0.00908    0.02584
 28 Cu   -0.00520   -0.00275    0.01535
 29 Cu   -0.00871   -0.01285    0.02812
 30 Cu    0.00081    0.00081    0.04495
 31 Cu   -0.00134    0.00010    0.03971
 32 Cu    0.00189    0.00505   -0.01183
 33 Cu    0.00340    0.01068   -0.00786
 34 Cu   -0.00307    0.00523   -0.00282
 35 Cu   -0.01184    0.00036   -0.01212
 36 Cu   -0.04167   -0.00412    0.01112
 37 Cu    0.00031    0.00330    0.03330
 38 Cu    0.00340    0.00159    0.04732
 39 Cu    0.00026    0.00153    0.04865
 40 Cu   -0.00106   -0.00307   -0.01634
 41 Cu    0.00614   -0.01368    0.00338
 42 Cu    0.01065   -0.00249    0.02232
 43 Cu   -0.01183    0.00299   -0.00685
 44 Cu   -0.00190    0.00711   -0.01255
 45 Cu    0.00358    0.00119    0.03412
 46 Cu   -0.01289    0.02806    0.00044
 47 Cu    0.00377    0.00625    0.02416
 48 H    -0.11703    0.04271    0.04027
 49 H     0.02679    0.01701   -0.11507
 50 H    -0.11320    0.34272   -0.25192
 51 H    -0.40906    0.23145   -0.54284
 52 H     0.48754   -0.65442    1.72628
 53 H    -0.04398    0.00686    0.02069
 54 H     0.01054   -0.00177    0.03860
 55 H    -0.23949    0.23956   -0.22352
 56 H     0.62363   -0.90454    0.01724
 57 H    -0.01494   -0.00792   -0.02564
 58 H     0.02098    0.00009   -0.01299
 59 H     0.02437    0.00821    0.02194
 60 H     0.02695   -0.02247    0.02820
 61 H     0.03168    0.07285   -0.02534
 62 H     0.01699    0.04034    0.00996
 63 H     0.02393    0.06276   -0.19679
 64 H     0.00431   -0.03986   -0.02112
 65 O    -0.16062   -0.07396    0.13523
 66 O     0.07173    0.25773   -0.33062
 67 O     0.00905    0.03375   -0.00480
 68 O    -0.25999    0.38431   -0.32234
 69 O    -0.02332   -0.03644    0.06370
 70 O     0.04408    0.22650    0.06482
 71 O     0.08821   -0.05166   -0.00268
 72 O    -0.05806    0.05150    0.09150

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.169135    1.482832   14.193850    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.460477    3.710259   14.212369    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735103    1.483010   14.197769    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.004454    3.713732   14.227611    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307041    4.442543   16.301725    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.021161    2.219181   16.303034    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.703134    4.459034   16.491038    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452922    2.219751   16.301961    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733893    5.917215   14.218865    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021199    8.150786   14.199624    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301187    5.927491   14.202955    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587333    8.157352   14.193685    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594739    6.672887   16.292966    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307103    8.900334   16.300496    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017848    6.667146   16.306703    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302137    1.482679   14.194951    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593828    3.708747   14.201551    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172410    4.444472   16.311160    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591421    2.217838   16.288341    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169466    5.928976   14.202447    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452068    8.145504   14.198769    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734269    8.895567   16.282532    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.450232    6.665984   16.327247    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165620    8.895031   16.278857    ( 0.0000,  0.0000,  0.0000)
  48 H      0.212611    1.255539   20.040864    ( 0.0000,  0.0000,  0.0000)
  49 H      7.066850    2.127459   19.032633    ( 0.0000,  0.0000,  0.0000)
  50 H      5.823091    2.194166   20.772793    ( 0.0000,  0.0000,  0.0000)
  51 H      2.901361    4.240810   20.002141    ( 0.0000,  0.0000,  0.0000)
  52 H      3.633791    4.358293   18.502443    ( 0.0000,  0.0000,  0.0000)
  53 H      0.592186    3.584568   20.069217    ( 0.0000,  0.0000,  0.0000)
  54 H      1.002148    4.651264   18.998130    ( 0.0000,  0.0000,  0.0000)
  55 H      4.420051    1.396406   20.699640    ( 0.0000,  0.0000,  0.0000)
  56 H      4.375399    3.142567   20.292322    ( 0.0000,  0.0000,  0.0000)
  57 H      0.476366    5.921838   20.738897    ( 0.0000,  0.0000,  0.0000)
  58 H      6.809992    6.692708   20.960264    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803289    8.833888   20.038709    ( 0.0000,  0.0000,  0.0000)
  60 H      4.004657    8.950470   19.017149    ( 0.0000,  0.0000,  0.0000)
  61 H      0.663335    7.923625   20.410629    ( 0.0000,  0.0000,  0.0000)
  62 H      1.003461    8.579627   18.957647    ( 0.0000,  0.0000,  0.0000)
  63 H      4.692503    5.714650   20.442097    ( 0.0000,  0.0000,  0.0000)
  64 H      4.614964    7.294116   20.528509    ( 0.0000,  0.0000,  0.0000)
  65 O      7.341572    2.113792   19.990602    ( 0.0000,  0.0000,  0.0000)
  66 O      3.810127    4.205275   19.561342    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107745    8.787271   19.926915    ( 0.0000,  0.0000,  0.0000)
  68 O      4.817298    2.316866   20.979071    ( 0.0000,  0.0000,  0.0000)
  69 O      0.103854    6.792519   21.066293    ( 0.0000,  0.0000,  0.0000)
  70 O      3.829614    8.883506   19.997196    ( 0.0000,  0.0000,  0.0000)
  71 O      1.097289    4.457073   19.972725    ( 0.0000,  0.0000,  0.0000)
  72 O      5.137949    6.504693   20.841408    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:36:36  -3.22   +inf  -266.505026    4             
iter:   2  21:37:39  -3.78  -2.83  -266.475951    3             
iter:   3  21:38:42  -4.39  -2.92  -266.452467    3             
iter:   4  21:39:45  -4.52  -3.23  -266.443612    3             
iter:   5  21:40:48  -4.68  -3.42  -266.440737    2             
iter:   6  21:41:51  -5.06  -3.45  -266.439724    3             
iter:   7  21:42:55  -5.05  -3.71  -266.440611    3             
iter:   8  21:43:58  -5.93  -3.67  -266.439919    2             
iter:   9  21:45:01  -5.27  -3.77  -266.439167    3             
iter:  10  21:46:04  -6.70  -4.16  -266.439109    2             
iter:  11  21:47:07  -6.53  -4.27  -266.439023    2             
iter:  12  21:48:10  -7.27  -4.41  -266.439065    2             
iter:  13  21:49:13  -6.89  -4.49  -266.439040    2             
iter:  14  21:50:16  -7.17  -4.54  -266.439090    2             
iter:  15  21:51:19  -7.96  -4.82  -266.439088    2             

Converged after 15 iterations.

Dipole moment: (23.953876, 12.770361, 0.115749) |e|*Ang

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

Kinetic:       -624.566520
Potential:     +468.389348
External:        +0.000000
XC:            -120.935365
Entropy (-ST):   -0.554284
Local:          +10.950592
--------------------------
Free energy:   -266.716230
Extrapolated:  -266.439088

Fermi level: -2.23451

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.49358    0.23257
  0   295     -2.44015    0.22165
  0   296     -2.41895    0.21587
  0   297     -2.27101    0.14756

  1   294     -2.53727    0.23845
  1   295     -2.51626    0.23590
  1   296     -2.47490    0.22928
  1   297     -2.36780    0.19783



Forces in eV/Ang:
  0 Cu    0.00359   -0.00251    0.03904
  1 Cu    0.00270    0.00116    0.04541
  2 Cu   -0.00302   -0.00167    0.03993
  3 Cu    0.00021    0.00491    0.04734
  4 Cu    0.01194    0.01346    0.02033
  5 Cu    0.00779   -0.01304   -0.01078
  6 Cu   -0.01426    0.02199    0.02924
  7 Cu   -0.00464   -0.00987   -0.00589
  8 Cu    0.00144    0.00099   -0.00217
  9 Cu   -0.02184   -0.01035    0.01444
 10 Cu    0.00009   -0.01517   -0.01131
 11 Cu    0.02806   -0.01446   -0.02567
 12 Cu   -0.03852   -0.00233    0.05672
 13 Cu   -0.01936    0.02691    0.06481
 14 Cu    0.12766   -0.05687   -0.65733
 15 Cu    0.00551    0.01301    0.04097
 16 Cu   -0.00176   -0.00016    0.04574
 17 Cu    0.00274    0.00464    0.03556
 18 Cu   -0.00036    0.00087    0.04804
 19 Cu   -0.00191    0.00359    0.04604
 20 Cu   -0.00168   -0.01082   -0.01812
 21 Cu   -0.00718   -0.01114    0.03970
 22 Cu   -0.00201    0.00543   -0.00012
 23 Cu   -0.00510    0.02306    0.01809
 24 Cu   -0.00019    0.00224   -0.00115
 25 Cu    0.01854    0.00597    0.00002
 26 Cu    0.00459   -0.00435    0.00276
 27 Cu   -0.00421   -0.00767    0.02653
 28 Cu   -0.00684    0.00078    0.01444
 29 Cu   -0.00385   -0.00596    0.02500
 30 Cu    0.00076    0.00083    0.04457
 31 Cu   -0.00143    0.00024    0.03965
 32 Cu    0.00188    0.00571   -0.01150
 33 Cu    0.00544    0.01248   -0.00327
 34 Cu   -0.00329    0.00386    0.00031
 35 Cu   -0.01249   -0.00021   -0.01083
 36 Cu   -0.04233   -0.00181    0.00924
 37 Cu   -0.00138    0.00330    0.03416
 38 Cu    0.00331    0.00196    0.04742
 39 Cu    0.00028    0.00134    0.04872
 40 Cu   -0.00082   -0.00466   -0.01524
 41 Cu    0.00641   -0.01700    0.00703
 42 Cu    0.01193   -0.00297    0.02911
 43 Cu   -0.01405    0.00375   -0.01256
 44 Cu   -0.00271    0.00851   -0.01257
 45 Cu    0.00551    0.00266    0.03481
 46 Cu   -0.01443    0.02632   -0.00320
 47 Cu    0.00206    0.00944    0.02458
 48 H    -0.09829    0.01775    0.04434
 49 H     0.03872    0.01335   -0.08606
 50 H    -0.04831    0.28676   -0.23217
 51 H    -0.39329    0.22006   -0.55491
 52 H     0.35634   -0.54202    1.46904
 53 H    -0.02228    0.01503    0.02151
 54 H     0.00592    0.00207    0.02329
 55 H    -0.22945    0.15526   -0.21521
 56 H     0.52960   -0.73504    0.04478
 57 H    -0.01332   -0.00570   -0.01825
 58 H    -0.01646   -0.00282   -0.01199
 59 H     0.05383    0.01296    0.01922
 60 H     0.02344   -0.02416    0.03989
 61 H     0.03662    0.07865   -0.02536
 62 H     0.01796    0.04290    0.01466
 63 H     0.02668    0.06135   -0.18163
 64 H    -0.01261    0.00474   -0.02937
 65 O    -0.18212   -0.01972    0.08400
 66 O     0.12828    0.15594   -0.08184
 67 O     0.00516    0.02640   -0.00917
 68 O    -0.25109    0.31758   -0.28463
 69 O     0.00645   -0.03723    0.05555
 70 O     0.00551    0.21582    0.03968
 71 O     0.10218   -0.07496   -0.00975
 72 O    -0.03051    0.01826    0.09239

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.169863    1.483091   14.193930    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.461396    3.711162   14.215774    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734842    1.482930   14.197446    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.003332    3.714759   14.229953    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305071    4.442848   16.303194    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.020042    2.221102   16.303607    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.704156    4.458562   16.496882    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.453380    2.221266   16.304010    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733520    5.915889   14.222730    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021001    8.150050   14.199784    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301286    5.927677   14.203037    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587464    8.157110   14.193324    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.595451    6.672287   16.293517    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307137    8.899488   16.299940    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017135    6.665728   16.308852    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301676    1.483286   14.194701    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593400    3.709025   14.201411    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170692    4.444071   16.311929    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591494    2.217779   16.287992    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169846    5.928630   14.203694    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452308    8.144992   14.198380    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734234    8.895593   16.282331    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449739    6.667307   16.328172    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166008    8.895053   16.278644    ( 0.0000,  0.0000,  0.0000)
  48 H      0.208929    1.256790   20.043185    ( 0.0000,  0.0000,  0.0000)
  49 H      7.069054    2.127734   19.030355    ( 0.0000,  0.0000,  0.0000)
  50 H      5.811740    2.211590   20.762918    ( 0.0000,  0.0000,  0.0000)
  51 H      2.893965    4.239332   19.988352    ( 0.0000,  0.0000,  0.0000)
  52 H      3.673918    4.314933   18.512543    ( 0.0000,  0.0000,  0.0000)
  53 H      0.588642    3.585397   20.071507    ( 0.0000,  0.0000,  0.0000)
  54 H      1.004115    4.651199   19.001361    ( 0.0000,  0.0000,  0.0000)
  55 H      4.412283    1.413503   20.691823    ( 0.0000,  0.0000,  0.0000)
  56 H      4.373140    3.148300   20.255573    ( 0.0000,  0.0000,  0.0000)
  57 H      0.475463    5.921953   20.738563    ( 0.0000,  0.0000,  0.0000)
  58 H      6.810335    6.693591   20.960385    ( 0.0000,  0.0000,  0.0000)
  59 H      2.804236    8.832940   20.039695    ( 0.0000,  0.0000,  0.0000)
  60 H      4.005251    8.949180   19.018312    ( 0.0000,  0.0000,  0.0000)
  61 H      0.663580    7.925197   20.410839    ( 0.0000,  0.0000,  0.0000)
  62 H      1.003546    8.580309   18.958809    ( 0.0000,  0.0000,  0.0000)
  63 H      4.694929    5.715693   20.434582    ( 0.0000,  0.0000,  0.0000)
  64 H      4.612730    7.292883   20.527821    ( 0.0000,  0.0000,  0.0000)
  65 O      7.340162    2.114202   19.991359    ( 0.0000,  0.0000,  0.0000)
  66 O      3.820599    4.202761   19.572992    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107778    8.787842   19.927369    ( 0.0000,  0.0000,  0.0000)
  68 O      4.807715    2.331661   20.966019    ( 0.0000,  0.0000,  0.0000)
  69 O      0.103557    6.791899   21.067775    ( 0.0000,  0.0000,  0.0000)
  70 O      3.829966    8.886118   19.997958    ( 0.0000,  0.0000,  0.0000)
  71 O      1.100952    4.454861   19.974635    ( 0.0000,  0.0000,  0.0000)
  72 O      5.135531    6.504909   20.842483    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:54:41  -3.13   +inf  -266.549107    4             
iter:   2  21:55:44  -3.99  -2.92  -266.532439    3             
iter:   3  21:56:47  -4.62  -3.02  -266.520274    3             
iter:   4  21:57:50  -4.66  -3.27  -266.515094    3             
iter:   5  21:58:53  -4.73  -3.43  -266.512846    2             
iter:   6  21:59:56  -5.15  -3.49  -266.511938    2             
iter:   7  22:00:59  -5.11  -3.82  -266.512562    3             
iter:   8  22:02:03  -5.99  -3.77  -266.512043    2             
iter:   9  22:03:06  -5.40  -3.86  -266.511553    3             
iter:  10  22:04:09  -6.74  -4.19  -266.511517    2             
iter:  11  22:05:12  -6.56  -4.31  -266.511429    2             
iter:  12  22:06:16  -7.15  -4.42  -266.511467    2             
iter:  13  22:07:19  -7.01  -4.57  -266.511444    2             
iter:  14  22:08:22  -7.22  -4.64  -266.511490    2             
iter:  15  22:09:25  -7.80  -4.85  -266.511494    2             

Converged after 15 iterations.

Dipole moment: (23.899503, 12.617916, 0.095136) |e|*Ang

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

Kinetic:       -623.888502
Potential:     +467.821198
External:        +0.000000
XC:            -121.111613
Entropy (-ST):   -0.554269
Local:          +10.944557
--------------------------
Free energy:   -266.788628
Extrapolated:  -266.511494

Fermi level: -2.25020

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.50797    0.23235
  0   295     -2.45688    0.22191
  0   296     -2.43551    0.21612
  0   297     -2.28664    0.14752

  1   294     -2.55322    0.23848
  1   295     -2.53155    0.23585
  1   296     -2.49040    0.22924
  1   297     -2.38364    0.19789



Forces in eV/Ang:
  0 Cu    0.00336   -0.00236    0.03838
  1 Cu    0.00236    0.00154    0.04539
  2 Cu   -0.00280   -0.00167    0.03934
  3 Cu    0.00061    0.00497    0.04704
  4 Cu    0.01073    0.01587    0.02613
  5 Cu    0.00770   -0.01318   -0.01162
  6 Cu   -0.01588    0.02373    0.03104
  7 Cu   -0.00451   -0.01068   -0.00599
  8 Cu   -0.00098    0.00189    0.00032
  9 Cu   -0.02969   -0.01558    0.00137
 10 Cu    0.00137   -0.01482   -0.00770
 11 Cu    0.03548   -0.01971   -0.03959
 12 Cu   -0.03063   -0.00352    0.05913
 13 Cu   -0.01556    0.01773    0.07172
 14 Cu    0.11878   -0.05639   -0.67438
 15 Cu    0.00290    0.00676    0.04024
 16 Cu   -0.00200    0.00017    0.04558
 17 Cu    0.00261    0.00409    0.03520
 18 Cu   -0.00027    0.00098    0.04834
 19 Cu   -0.00191    0.00300    0.04569
 20 Cu   -0.00226   -0.01107   -0.01829
 21 Cu   -0.00973   -0.01067    0.04545
 22 Cu   -0.00091    0.00590    0.00122
 23 Cu   -0.00368    0.03129    0.00462
 24 Cu    0.00095    0.00370    0.00034
 25 Cu    0.01774    0.00544    0.00259
 26 Cu    0.00439   -0.00201    0.00515
 27 Cu   -0.01026   -0.00536    0.02688
 28 Cu   -0.00832    0.00536    0.01313
 29 Cu    0.00141    0.00369    0.02024
 30 Cu    0.00077    0.00078    0.04375
 31 Cu   -0.00152    0.00049    0.03907
 32 Cu    0.00184    0.00662   -0.01019
 33 Cu    0.00777    0.01474    0.00168
 34 Cu   -0.00303    0.00159    0.00486
 35 Cu   -0.01277   -0.00133   -0.00882
 36 Cu   -0.03767    0.00125    0.00833
 37 Cu   -0.00401    0.00298    0.03485
 38 Cu    0.00347    0.00241    0.04727
 39 Cu    0.00039    0.00082    0.04837
 40 Cu   -0.00047   -0.00666   -0.01410
 41 Cu    0.00684   -0.02114    0.01085
 42 Cu    0.01354   -0.00368    0.03624
 43 Cu   -0.01563    0.00431   -0.01766
 44 Cu   -0.00373    0.01058   -0.01173
 45 Cu    0.00756    0.00450    0.03439
 46 Cu   -0.01477    0.02017   -0.00606
 47 Cu   -0.00042    0.01302    0.02408
 48 H    -0.07200   -0.01306    0.05083
 49 H     0.06215    0.01029   -0.00926
 50 H    -0.02087    0.20918   -0.18602
 51 H    -0.25046    0.18140   -0.55442
 52 H     0.27968   -0.43419    1.33767
 53 H     0.00294    0.01415    0.02060
 54 H    -0.00358    0.00865   -0.01305
 55 H    -0.20530    0.06154   -0.19448
 56 H     0.38743   -0.52059    0.10999
 57 H    -0.01018   -0.00210   -0.00816
 58 H    -0.03754   -0.00436   -0.00820
 59 H     0.05591    0.01758    0.01462
 60 H     0.02148   -0.02386    0.02500
 61 H     0.03993    0.08011   -0.02514
 62 H     0.01469    0.03783   -0.00819
 63 H     0.04809    0.08613   -0.14204
 64 H    -0.01896    0.04520   -0.02982
 65 O    -0.21727    0.04243   -0.02125
 66 O    -0.00012    0.08114   -0.07486
 67 O     0.00359    0.02978    0.01385
 68 O    -0.18196    0.24455   -0.30440
 69 O     0.01857   -0.03894    0.04066
 70 O    -0.00807    0.19135    0.03892
 71 O     0.12251   -0.09152   -0.00171
 72 O    -0.03198   -0.03507    0.06266

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.170676    1.483445   14.194095    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.461938    3.711887   14.219303    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734592    1.482733   14.197088    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.002642    3.715584   14.231785    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.302602    4.443142   16.305631    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018644    2.223326   16.305239    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.707340    4.456955   16.494551    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.453889    2.222833   16.306717    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733092    5.914916   14.226841    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020780    8.149246   14.200027    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301564    5.927916   14.203250    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587685    8.156843   14.193025    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.595940    6.671608   16.294372    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307061    8.898675   16.299342    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016555    6.664361   16.311367    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301085    1.483950   14.194607    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.592759    3.709307   14.201254    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.168229    4.443670   16.312536    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591525    2.217730   16.287871    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170083    5.928290   14.204733    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452531    8.144535   14.197836    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734334    8.895689   16.282335    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448969    6.669055   16.328806    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166385    8.895309   16.278576    ( 0.0000,  0.0000,  0.0000)
  48 H      0.204655    1.258120   20.046088    ( 0.0000,  0.0000,  0.0000)
  49 H      7.072367    2.128176   19.027833    ( 0.0000,  0.0000,  0.0000)
  50 H      5.801246    2.229033   20.751534    ( 0.0000,  0.0000,  0.0000)
  51 H      2.882315    4.238657   19.970592    ( 0.0000,  0.0000,  0.0000)
  52 H      3.718704    4.266466   18.524605    ( 0.0000,  0.0000,  0.0000)
  53 H      0.585190    3.586584   20.074135    ( 0.0000,  0.0000,  0.0000)
  54 H      1.006420    4.651166   19.004229    ( 0.0000,  0.0000,  0.0000)
  55 H      4.403761    1.428538   20.682488    ( 0.0000,  0.0000,  0.0000)
  56 H      4.370797    3.156562   20.218633    ( 0.0000,  0.0000,  0.0000)
  57 H      0.474754    5.922224   20.738121    ( 0.0000,  0.0000,  0.0000)
  58 H      6.810088    6.694902   20.960664    ( 0.0000,  0.0000,  0.0000)
  59 H      2.805845    8.832714   20.040566    ( 0.0000,  0.0000,  0.0000)
  60 H      4.005667    8.948118   19.019322    ( 0.0000,  0.0000,  0.0000)
  61 H      0.664453    7.927910   20.410962    ( 0.0000,  0.0000,  0.0000)
  62 H      1.003797    8.582003   18.960060    ( 0.0000,  0.0000,  0.0000)
  63 H      4.697998    5.718017   20.426761    ( 0.0000,  0.0000,  0.0000)
  64 H      4.609998    7.293133   20.526799    ( 0.0000,  0.0000,  0.0000)
  65 O      7.337837    2.116733   19.990193    ( 0.0000,  0.0000,  0.0000)
  66 O      3.832556    4.203125   19.593939    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107647    8.789259   19.928006    ( 0.0000,  0.0000,  0.0000)
  68 O      4.798432    2.344002   20.953551    ( 0.0000,  0.0000,  0.0000)
  69 O      0.104104    6.791091   21.069275    ( 0.0000,  0.0000,  0.0000)
  70 O      3.829471    8.889494   19.997999    ( 0.0000,  0.0000,  0.0000)
  71 O      1.106941    4.451110   19.976108    ( 0.0000,  0.0000,  0.0000)
  72 O      5.133605    6.505482   20.843770    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:11:05  -3.07   +inf  -266.596491    4             
iter:   2  22:12:09  -4.22  -3.04  -266.588157    3             
iter:   3  22:13:12  -4.84  -3.13  -266.583544    3             
iter:   4  22:14:15  -4.49  -3.28  -266.580197    3             
iter:   5  22:15:18  -4.79  -3.40  -266.577280    3             
iter:   6  22:16:21  -5.15  -3.59  -266.576775    2             
iter:   7  22:17:24  -5.13  -3.85  -266.577336    2             
iter:   8  22:18:28  -5.93  -3.89  -266.576820    2             
iter:   9  22:19:31  -5.51  -3.96  -266.576462    2             
iter:  10  22:20:34  -6.86  -4.13  -266.576459    2             
iter:  11  22:21:37  -6.58  -4.29  -266.576389    3             
iter:  12  22:22:41  -7.23  -4.49  -266.576388    1             
iter:  13  22:23:44  -7.00  -4.59  -266.576388    2             
iter:  14  22:24:47  -7.58  -4.80  -266.576398    2             

Converged after 14 iterations.

Dipole moment: (23.792040, 12.334857, 0.065161) |e|*Ang

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

Kinetic:       -623.468973
Potential:     +467.443070
External:        +0.000000
XC:            -121.214293
Entropy (-ST):   -0.554328
Local:          +10.940962
--------------------------
Free energy:   -266.853562
Extrapolated:  -266.576398

Fermi level: -2.27334

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.52996    0.23216
  0   295     -2.48080    0.22210
  0   296     -2.45948    0.21636
  0   297     -2.30975    0.14750

  1   294     -2.57670    0.23852
  1   295     -2.55429    0.23580
  1   296     -2.51319    0.22918
  1   297     -2.40701    0.19799



Forces in eV/Ang:
  0 Cu    0.00298   -0.00186    0.03923
  1 Cu    0.00236    0.00123    0.04648
  2 Cu   -0.00289   -0.00166    0.04052
  3 Cu    0.00076    0.00422    0.04775
  4 Cu    0.00922    0.01704    0.03130
  5 Cu    0.00706   -0.01355   -0.01306
  6 Cu   -0.01711    0.02409    0.03120
  7 Cu   -0.00400   -0.01180   -0.00648
  8 Cu   -0.00343    0.00175    0.00212
  9 Cu   -0.03632   -0.02056   -0.01495
 10 Cu    0.00236   -0.01391   -0.00346
 11 Cu    0.04225   -0.02502   -0.05472
 12 Cu   -0.01776   -0.00475    0.05559
 13 Cu   -0.01008    0.00529    0.07331
 14 Cu    0.09808   -0.05294   -0.64449
 15 Cu   -0.00017   -0.00035    0.03579
 16 Cu   -0.00179    0.00038    0.04608
 17 Cu    0.00248    0.00412    0.03607
 18 Cu   -0.00010    0.00086    0.04901
 19 Cu   -0.00132    0.00306    0.04627
 20 Cu   -0.00234   -0.01037   -0.01861
 21 Cu   -0.01181   -0.00929    0.05053
 22 Cu   -0.00006    0.00678    0.00164
 23 Cu   -0.00199    0.03893   -0.01239
 24 Cu    0.00209    0.00564    0.00076
 25 Cu    0.01566    0.00461    0.00550
 26 Cu    0.00439    0.00070    0.00643
 27 Cu   -0.01509   -0.00277    0.02403
 28 Cu   -0.00950    0.00986    0.00944
 29 Cu    0.00633    0.01506    0.01133
 30 Cu    0.00124    0.00083    0.04459
 31 Cu   -0.00173    0.00010    0.03951
 32 Cu    0.00192    0.00689   -0.00893
 33 Cu    0.00989    0.01594    0.00581
 34 Cu   -0.00261   -0.00144    0.00849
 35 Cu   -0.01315   -0.00260   -0.00644
 36 Cu   -0.02817    0.00544    0.00537
 37 Cu   -0.00692    0.00294    0.03187
 38 Cu    0.00312    0.00285    0.04768
 39 Cu   -0.00007    0.00105    0.04902
 40 Cu   -0.00055   -0.00751   -0.01356
 41 Cu    0.00722   -0.02433    0.01425
 42 Cu    0.01497   -0.00391    0.04279
 43 Cu   -0.01635    0.00554   -0.02106
 44 Cu   -0.00518    0.01358   -0.01056
 45 Cu    0.00801    0.00638    0.03019
 46 Cu   -0.01406    0.01057   -0.01128
 47 Cu   -0.00214    0.01538    0.02023
 48 H    -0.07497    0.00498    0.05145
 49 H     0.05928    0.01100   -0.01284
 50 H    -0.02746    0.12050   -0.12688
 51 H    -0.08124    0.12701   -0.49907
 52 H     0.23777   -0.31256    1.35859
 53 H     0.02399   -0.00438    0.01697
 54 H    -0.01485    0.00954   -0.03177
 55 H    -0.15953   -0.00776   -0.16211
 56 H     0.22414   -0.31012    0.23585
 57 H    -0.00140   -0.00925   -0.00074
 58 H    -0.01672   -0.00490   -0.00006
 59 H     0.01738    0.02038    0.00999
 60 H     0.01985   -0.02259   -0.00638
 61 H     0.03791    0.07091   -0.02034
 62 H     0.00999    0.03263   -0.02910
 63 H     0.05775    0.08714   -0.10695
 64 H     0.01134    0.03654   -0.00672
 65 O    -0.18649    0.03792   -0.03520
 66 O    -0.20719    0.03303   -0.37930
 67 O     0.00059    0.05067    0.03067
 68 O    -0.09727    0.18330   -0.39519
 69 O    -0.01759   -0.03106    0.02214
 70 O     0.02423    0.15343    0.05432
 71 O     0.14222   -0.07768   -0.01506
 72 O    -0.05687   -0.00703    0.02013

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.171540    1.483909   14.194373    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.461874    3.712278   14.222571    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734381    1.482424   14.196760    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.002634    3.716045   14.232642    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.299862    4.443404   16.309086    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.017055    2.225605   16.308103    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.712848    4.454020   16.481343    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.454392    2.224270   16.310024    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732640    5.914547   14.230841    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020552    8.148396   14.200351    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302003    5.928194   14.203663    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588012    8.156609   14.192796    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.596042    6.670913   16.295454    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306828    8.898017   16.298537    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016266    6.663328   16.314070    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300339    1.484621   14.194758    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.591860    3.709579   14.201130    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165165    4.443379   16.312882    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591442    2.217685   16.287880    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170133    5.927987   14.205424    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452700    8.144191   14.197120    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734610    8.895896   16.282412    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447918    6.671040   16.328984    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166704    8.895886   16.278521    ( 0.0000,  0.0000,  0.0000)
  48 H      0.200028    1.259823   20.049587    ( 0.0000,  0.0000,  0.0000)
  49 H      7.076824    2.128727   19.025175    ( 0.0000,  0.0000,  0.0000)
  50 H      5.791989    2.243992   20.740455    ( 0.0000,  0.0000,  0.0000)
  51 H      2.869258    4.238344   19.949461    ( 0.0000,  0.0000,  0.0000)
  52 H      3.766537    4.215785   18.540468    ( 0.0000,  0.0000,  0.0000)
  53 H      0.582310    3.587725   20.077071    ( 0.0000,  0.0000,  0.0000)
  54 H      1.008959    4.651217   19.006397    ( 0.0000,  0.0000,  0.0000)
  55 H      4.395749    1.438910   20.672778    ( 0.0000,  0.0000,  0.0000)
  56 H      4.365727    3.172047   20.184914    ( 0.0000,  0.0000,  0.0000)
  57 H      0.474446    5.922488   20.737817    ( 0.0000,  0.0000,  0.0000)
  58 H      6.809512    6.696668   20.961321    ( 0.0000,  0.0000,  0.0000)
  59 H      2.807303    8.833021   20.041150    ( 0.0000,  0.0000,  0.0000)
  60 H      4.005791    8.947167   19.019418    ( 0.0000,  0.0000,  0.0000)
  61 H      0.665864    7.931490   20.411170    ( 0.0000,  0.0000,  0.0000)
  62 H      1.004042    8.584467   18.960926    ( 0.0000,  0.0000,  0.0000)
  63 H      4.702009    5.721779   20.419516    ( 0.0000,  0.0000,  0.0000)
  64 H      4.607319    7.294676   20.525941    ( 0.0000,  0.0000,  0.0000)
  65 O      7.335362    2.121628   19.986542    ( 0.0000,  0.0000,  0.0000)
  66 O      3.840027    4.207529   19.616270    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107212    8.791876   19.929279    ( 0.0000,  0.0000,  0.0000)
  68 O      4.791445    2.352156   20.940142    ( 0.0000,  0.0000,  0.0000)
  69 O      0.104760    6.790251   21.070408    ( 0.0000,  0.0000,  0.0000)
  70 O      3.828729    8.892443   19.997594    ( 0.0000,  0.0000,  0.0000)
  71 O      1.115783    4.445942   19.977017    ( 0.0000,  0.0000,  0.0000)
  72 O      5.131887    6.506918   20.844405    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:27:00  -2.98   +inf  -266.648368    3             
iter:   2  22:28:03  -4.09  -3.00  -266.640752    3             
iter:   3  22:29:06  -4.79  -3.08  -266.633922    3             
iter:   4  22:30:09  -4.20  -3.25  -266.630094    3             
iter:   5  22:31:12  -4.93  -3.39  -266.626733    3             
iter:   6  22:32:15  -5.00  -3.58  -266.626614    3             
iter:   7  22:33:18  -5.26  -3.80  -266.626723    3             
iter:   8  22:34:21  -5.84  -3.91  -266.626275    2             
iter:   9  22:35:24  -5.74  -4.00  -266.625967    2             
iter:  10  22:36:28  -6.74  -4.12  -266.625979    2             
iter:  11  22:37:31  -6.54  -4.24  -266.625941    2             
iter:  12  22:38:34  -7.23  -4.42  -266.625922    2             
iter:  13  22:39:37  -6.29  -4.57  -266.625953    2             
iter:  14  22:40:40  -7.80  -4.73  -266.625946    2             

Converged after 14 iterations.

Dipole moment: (23.698440, 11.995415, 0.034574) |e|*Ang

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

Kinetic:       -623.135895
Potential:     +467.163307
External:        +0.000000
XC:            -121.316081
Entropy (-ST):   -0.554273
Local:          +10.939859
--------------------------
Free energy:   -266.903083
Extrapolated:  -266.625946

Fermi level: -2.29695

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.55193    0.23189
  0   295     -2.50477    0.22219
  0   296     -2.48382    0.21658
  0   297     -2.33333    0.14749

  1   294     -2.60051    0.23854
  1   295     -2.57786    0.23579
  1   296     -2.53623    0.22907
  1   297     -2.43072    0.19803



Forces in eV/Ang:
  0 Cu    0.00224   -0.00135    0.03891
  1 Cu    0.00245    0.00018    0.04603
  2 Cu   -0.00290   -0.00189    0.04043
  3 Cu    0.00076    0.00262    0.04704
  4 Cu    0.00738    0.01794    0.03655
  5 Cu    0.00619   -0.01399   -0.01483
  6 Cu   -0.01824    0.02389    0.03081
  7 Cu   -0.00350   -0.01308   -0.00706
  8 Cu   -0.00653    0.00094    0.00456
  9 Cu   -0.03894   -0.02423   -0.03231
 10 Cu    0.00385   -0.01103    0.00372
 11 Cu    0.04690   -0.02946   -0.06607
 12 Cu   -0.00211   -0.00646    0.05283
 13 Cu   -0.00240   -0.00863    0.07459
 14 Cu    0.06893   -0.04544   -0.56533
 15 Cu   -0.00359   -0.00763    0.03365
 16 Cu   -0.00124    0.00054    0.04561
 17 Cu    0.00258    0.00497    0.03587
 18 Cu   -0.00007    0.00087    0.04837
 19 Cu   -0.00065    0.00394    0.04556
 20 Cu   -0.00232   -0.00973   -0.01864
 21 Cu   -0.01377   -0.00708    0.05635
 22 Cu    0.00042    0.00801    0.00243
 23 Cu    0.00101    0.04306   -0.03203
 24 Cu    0.00319    0.00791    0.00119
 25 Cu    0.01123    0.00235    0.00947
 26 Cu    0.00378    0.00304    0.00808
 27 Cu   -0.01920    0.00026    0.02616
 28 Cu   -0.01042    0.01431    0.01246
 29 Cu    0.00990    0.02588    0.00693
 30 Cu    0.00200    0.00078    0.04381
 31 Cu   -0.00189   -0.00109    0.03854
 32 Cu    0.00219    0.00670   -0.00794
 33 Cu    0.01197    0.01693    0.00969
 34 Cu   -0.00223   -0.00431    0.01337
 35 Cu   -0.01419   -0.00366   -0.00270
 36 Cu   -0.01429    0.00906    0.00804
 37 Cu   -0.01023    0.00372    0.03301
 38 Cu    0.00258    0.00341    0.04688
 39 Cu   -0.00083    0.00225    0.04838
 40 Cu   -0.00046   -0.00806   -0.01368
 41 Cu    0.00738   -0.02741    0.01758
 42 Cu    0.01669   -0.00363    0.04970
 43 Cu   -0.01621    0.00684   -0.02243
 44 Cu   -0.00626    0.01720   -0.00837
 45 Cu    0.00770    0.00778    0.03121
 46 Cu   -0.01029   -0.00240   -0.01068
 47 Cu   -0.00381    0.01633    0.02227
 48 H    -0.10198    0.06902    0.04203
 49 H     0.02680    0.01530   -0.11440
 50 H    -0.00842    0.03209   -0.08910
 51 H    -0.02359    0.07727   -0.39193
 52 H     0.16728   -0.15359    1.38228
 53 H     0.04929   -0.02341    0.00765
 54 H    -0.02515    0.00275   -0.02153
 55 H    -0.09780   -0.03710   -0.13711
 56 H     0.09220   -0.17773    0.40672
 57 H     0.00546   -0.01753    0.00586
 58 H     0.01667   -0.00889    0.00661
 59 H    -0.02545    0.02214    0.00708
 60 H     0.01540   -0.02149   -0.01886
 61 H     0.03270    0.06002   -0.01358
 62 H     0.00850    0.03738   -0.00981
 63 H     0.04476    0.05822   -0.09159
 64 H     0.04174    0.02041    0.01519
 65 O    -0.08606   -0.03215    0.07143
 66 O    -0.21947   -0.10087   -0.80636
 67 O    -0.00817    0.06708    0.00714
 68 O    -0.08605    0.15959   -0.49018
 69 O    -0.05967   -0.02497    0.00770
 70 O     0.05974    0.10862    0.05103
 71 O     0.14232   -0.04257   -0.05369
 72 O    -0.05559    0.06437    0.00094

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.171537    1.483926   14.194397    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.461745    3.712197   14.222437    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734395    1.482415   14.196789    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.002786    3.715956   14.232402    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.299889    4.443391   16.309253    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.017057    2.225548   16.308325    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.713196    4.453800   16.479235    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.454375    2.224207   16.310112    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732649    5.914682   14.230729    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020556    8.148397   14.200360    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302014    5.928190   14.203711    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588029    8.156625   14.192809    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.595952    6.670927   16.295493    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306795    8.898068   16.298500    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016340    6.663443   16.314078    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300310    1.484612   14.194818    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.591809    3.709574   14.201151    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165125    4.443417   16.312848    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591408    2.217687   16.287898    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170097    5.927999   14.205348    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452685    8.144224   14.197093    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734643    8.895920   16.282420    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447887    6.671021   16.328907    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166685    8.895947   16.278522    ( 0.0000,  0.0000,  0.0000)
  48 H      0.199929    1.260140   20.049636    ( 0.0000,  0.0000,  0.0000)
  49 H      7.076878    2.128745   19.024768    ( 0.0000,  0.0000,  0.0000)
  50 H      5.792346    2.243101   20.740814    ( 0.0000,  0.0000,  0.0000)
  51 H      2.869197    4.238377   19.949242    ( 0.0000,  0.0000,  0.0000)
  52 H      3.766470    4.216251   18.541492    ( 0.0000,  0.0000,  0.0000)
  53 H      0.582510    3.587619   20.077087    ( 0.0000,  0.0000,  0.0000)
  54 H      1.008979    4.651210   19.006345    ( 0.0000,  0.0000,  0.0000)
  55 H      4.396159    1.437846   20.672949    ( 0.0000,  0.0000,  0.0000)
  56 H      4.364914    3.173825   20.186313    ( 0.0000,  0.0000,  0.0000)
  57 H      0.474539    5.922447   20.737888    ( 0.0000,  0.0000,  0.0000)
  58 H      6.809575    6.696726   20.961417    ( 0.0000,  0.0000,  0.0000)
  59 H      2.807088    8.833046   20.041078    ( 0.0000,  0.0000,  0.0000)
  60 H      4.005711    8.947150   19.019201    ( 0.0000,  0.0000,  0.0000)
  61 H      0.665909    7.931546   20.411229    ( 0.0000,  0.0000,  0.0000)
  62 H      1.004016    8.584566   18.960933    ( 0.0000,  0.0000,  0.0000)
  63 H      4.702122    5.721909   20.419708    ( 0.0000,  0.0000,  0.0000)
  64 H      4.607458    7.294786   20.526071    ( 0.0000,  0.0000,  0.0000)
  65 O      7.335785    2.121731   19.986572    ( 0.0000,  0.0000,  0.0000)
  66 O      3.838948    4.207867   19.614375    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107113    8.792107   19.929303    ( 0.0000,  0.0000,  0.0000)
  68 O      4.791904    2.351345   20.939581    ( 0.0000,  0.0000,  0.0000)
  69 O      0.104584    6.790271   21.070293    ( 0.0000,  0.0000,  0.0000)
  70 O      3.828840    8.892103   19.997515    ( 0.0000,  0.0000,  0.0000)
  71 O      1.116234    4.445861   19.976808    ( 0.0000,  0.0000,  0.0000)
  72 O      5.131953    6.507338   20.844219    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:45:05  -5.08   +inf  -266.631385    3             
iter:   2  22:46:08  -6.45  -4.02  -266.630969    2             
iter:   3  22:47:11  -5.35  -4.16  -266.630737    2             
iter:   4  22:48:14  -6.61  -4.30  -266.630678    2             
iter:   5  22:49:17  -7.05  -4.48  -266.630628    2             
iter:   6  22:50:20  -6.64  -4.54  -266.630608    2             
iter:   7  22:51:24  -6.83  -4.69  -266.630620    2             
iter:   8  22:52:27  -7.64  -4.80  -266.630628    2             

Converged after 8 iterations.

Dipole moment: (23.723618, 12.007319, 0.037412) |e|*Ang

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

Kinetic:       -622.868743
Potential:     +466.933074
External:        +0.000000
XC:            -121.360107
Entropy (-ST):   -0.554252
Local:          +10.942274
--------------------------
Free energy:   -266.907754
Extrapolated:  -266.630628

Fermi level: -2.29439

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.54917    0.23186
  0   295     -2.50238    0.22223
  0   296     -2.48125    0.21657
  0   297     -2.33084    0.14753

  1   294     -2.59792    0.23854
  1   295     -2.57532    0.23579
  1   296     -2.53361    0.22906
  1   297     -2.42830    0.19808



Forces in eV/Ang:
  0 Cu    0.00284   -0.00180    0.03896
  1 Cu    0.00157    0.00126    0.04730
  2 Cu   -0.00244   -0.00190    0.03963
  3 Cu    0.00182    0.00382    0.04831
  4 Cu    0.00732    0.01930    0.03522
  5 Cu    0.00765   -0.01207   -0.01457
  6 Cu   -0.01884    0.02471    0.03158
  7 Cu   -0.00356   -0.01238   -0.00601
  8 Cu   -0.00858    0.00310    0.00501
  9 Cu   -0.04207   -0.02403   -0.03362
 10 Cu    0.00459   -0.01209    0.00276
 11 Cu    0.04778   -0.03059   -0.06848
 12 Cu    0.00196   -0.00691    0.04965
 13 Cu   -0.00092   -0.01115    0.06973
 14 Cu    0.06075   -0.04115   -0.56668
 15 Cu   -0.00614   -0.00551    0.03126
 16 Cu   -0.00273    0.00107    0.04721
 17 Cu    0.00196    0.00434    0.03611
 18 Cu    0.00016    0.00122    0.05100
 19 Cu   -0.00154    0.00279    0.04720
 20 Cu   -0.00461   -0.01114   -0.01799
 21 Cu   -0.01473   -0.00727    0.05458
 22 Cu   -0.00010    0.00666    0.00316
 23 Cu    0.00039    0.04353   -0.03515
 24 Cu    0.00426    0.00958    0.00075
 25 Cu    0.01275    0.00305    0.00710
 26 Cu    0.00107    0.00371    0.00886
 27 Cu   -0.01613   -0.00109    0.02605
 28 Cu   -0.01112    0.01522    0.01106
 29 Cu    0.00721    0.02577    0.00724
 30 Cu    0.00094    0.00047    0.04391
 31 Cu   -0.00207   -0.00037    0.03942
 32 Cu    0.00077    0.00840   -0.00686
 33 Cu    0.01262    0.01850    0.01060
 34 Cu   -0.00091   -0.00512    0.01285
 35 Cu   -0.01170   -0.00454   -0.00355
 36 Cu   -0.01189    0.00871    0.00938
 37 Cu   -0.00867    0.00492    0.03166
 38 Cu    0.00384    0.00348    0.04884
 39 Cu    0.00068    0.00084    0.04942
 40 Cu    0.00001   -0.00984   -0.01454
 41 Cu    0.00918   -0.02934    0.01632
 42 Cu    0.01815   -0.00508    0.04773
 43 Cu   -0.01714    0.00441   -0.02177
 44 Cu   -0.00473    0.01753   -0.00791
 45 Cu    0.00876    0.00720    0.03080
 46 Cu   -0.01009   -0.00534   -0.00683
 47 Cu   -0.00421    0.01675    0.02192
 48 H    -0.09423    0.06000    0.04194
 49 H     0.03247    0.01533   -0.09511
 50 H    -0.00210    0.03309   -0.09427
 51 H    -0.04124    0.08072   -0.39508
 52 H     0.15807   -0.15533    1.33155
 53 H     0.05207   -0.02004    0.00618
 54 H    -0.02580    0.00396   -0.02674
 55 H    -0.09847   -0.03475   -0.14190
 56 H     0.10126   -0.19152    0.39177
 57 H     0.00349   -0.01429    0.00666
 58 H     0.00897   -0.00992    0.00501
 59 H    -0.01657    0.02217    0.00661
 60 H     0.01476   -0.02190   -0.01496
 61 H     0.03367    0.06315   -0.01539
 62 H     0.00848    0.03790   -0.00899
 63 H     0.04543    0.06288   -0.09110
 64 H     0.03250    0.03261    0.00884
 65 O    -0.09450   -0.02379    0.05703
 66 O    -0.16627   -0.12988   -0.74883
 67 O    -0.00838    0.06004    0.01005
 68 O    -0.08885    0.16303   -0.47500
 69 O    -0.04910   -0.02872    0.00970
 70 O     0.04992    0.10894    0.05059
 71 O     0.13852   -0.04311   -0.04704
 72 O    -0.04876    0.04783    0.00550

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.171521    1.483969   14.194447    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.461469    3.712034   14.222159    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734428    1.482389   14.196841    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.003101    3.715769   14.231903    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.299963    4.443364   16.309577    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.017069    2.225421   16.308752    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.713856    4.453376   16.474959    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.454329    2.224092   16.310280    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732665    5.914957   14.230487    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020569    8.148407   14.200377    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302046    5.928188   14.203797    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588050    8.156661   14.192838    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.595786    6.670948   16.295572    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306726    8.898174   16.298421    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016477    6.663674   16.314095    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300260    1.484590   14.194935    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.591718    3.709561   14.201186    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165054    4.443493   16.312786    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591346    2.217698   16.287929    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170020    5.928014   14.205197    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452662    8.144292   14.197040    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734714    8.895964   16.282435    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447824    6.670970   16.328769    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166646    8.896071   16.278523    ( 0.0000,  0.0000,  0.0000)
  48 H      0.199762    1.260738   20.049734    ( 0.0000,  0.0000,  0.0000)
  49 H      7.077016    2.128784   19.024037    ( 0.0000,  0.0000,  0.0000)
  50 H      5.793088    2.241335   20.741503    ( 0.0000,  0.0000,  0.0000)
  51 H      2.868985    4.238478   19.948748    ( 0.0000,  0.0000,  0.0000)
  52 H      3.766307    4.217155   18.543419    ( 0.0000,  0.0000,  0.0000)
  53 H      0.582926    3.587421   20.077114    ( 0.0000,  0.0000,  0.0000)
  54 H      1.009013    4.651203   19.006215    ( 0.0000,  0.0000,  0.0000)
  55 H      4.396963    1.435734   20.673261    ( 0.0000,  0.0000,  0.0000)
  56 H      4.363356    3.177280   20.189070    ( 0.0000,  0.0000,  0.0000)
  57 H      0.474716    5.922380   20.738034    ( 0.0000,  0.0000,  0.0000)
  58 H      6.809667    6.696835   20.961601    ( 0.0000,  0.0000,  0.0000)
  59 H      2.806697    8.833093   20.040934    ( 0.0000,  0.0000,  0.0000)
  60 H      4.005551    8.947111   19.018787    ( 0.0000,  0.0000,  0.0000)
  61 H      0.666005    7.931678   20.411337    ( 0.0000,  0.0000,  0.0000)
  62 H      1.003964    8.584766   18.960951    ( 0.0000,  0.0000,  0.0000)
  63 H      4.702355    5.722196   20.420085    ( 0.0000,  0.0000,  0.0000)
  64 H      4.607698    7.295063   20.526304    ( 0.0000,  0.0000,  0.0000)
  65 O      7.336579    2.121967   19.986576    ( 0.0000,  0.0000,  0.0000)
  66 O      3.837031    4.208390   19.610806    ( 0.0000,  0.0000,  0.0000)
  67 O      1.106914    8.792538   19.929364    ( 0.0000,  0.0000,  0.0000)
  68 O      4.792795    2.349763   20.938483    ( 0.0000,  0.0000,  0.0000)
  69 O      0.104276    6.790291   21.070075    ( 0.0000,  0.0000,  0.0000)
  70 O      3.829021    8.891437   19.997361    ( 0.0000,  0.0000,  0.0000)
  71 O      1.117124    4.445697   19.976419    ( 0.0000,  0.0000,  0.0000)
  72 O      5.132111    6.508103   20.843873    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:56:38  -4.62   +inf  -266.640831    3             
iter:   2  22:57:41  -5.86  -3.82  -266.639636    2             
iter:   3  22:58:44  -5.62  -3.88  -266.639304    2             
iter:   4  22:59:47  -5.10  -3.90  -266.639136    2             
iter:   5  23:00:50  -5.70  -4.13  -266.638649    2             
iter:   6  23:01:53  -6.17  -4.42  -266.638639    2             
iter:   7  23:02:56  -6.72  -4.54  -266.638639    2             
iter:   8  23:04:00  -7.37  -4.63  -266.638646    2             
iter:   9  23:05:03  -6.88  -4.72  -266.638608    2             
iter:  10  23:06:06  -7.95  -4.82  -266.638617    2             

Converged after 10 iterations.

Dipole moment: (23.769585, 12.031978, 0.042866) |e|*Ang

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

Kinetic:       -622.841877
Potential:     +466.929211
External:        +0.000000
XC:            -121.391635
Entropy (-ST):   -0.554192
Local:          +10.942781
--------------------------
Free energy:   -266.915712
Extrapolated:  -266.638617

Fermi level: -2.28987

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.54431    0.23180
  0   295     -2.49796    0.22226
  0   296     -2.47681    0.21660
  0   297     -2.32642    0.14759

  1   294     -2.59325    0.23852
  1   295     -2.57085    0.23580
  1   296     -2.52905    0.22905
  1   297     -2.42388    0.19812



Forces in eV/Ang:
  0 Cu    0.00247   -0.00141    0.03963
  1 Cu    0.00207    0.00091    0.04735
  2 Cu   -0.00265   -0.00182    0.04102
  3 Cu    0.00130    0.00337    0.04841
  4 Cu    0.00716    0.01864    0.03605
  5 Cu    0.00677   -0.01261   -0.01388
  6 Cu   -0.01826    0.02412    0.03125
  7 Cu   -0.00350   -0.01238   -0.00581
  8 Cu   -0.00788    0.00152    0.00354
  9 Cu   -0.03915   -0.02390   -0.03395
 10 Cu    0.00405   -0.01096    0.00312
 11 Cu    0.04667   -0.02981   -0.06545
 12 Cu   -0.00230   -0.00723    0.04972
 13 Cu   -0.00216   -0.00765    0.06945
 14 Cu    0.06158   -0.03906   -0.56706
 15 Cu   -0.00343   -0.00406    0.03090
 16 Cu   -0.00187    0.00062    0.04711
 17 Cu    0.00229    0.00447    0.03693
 18 Cu    0.00009    0.00090    0.05034
 19 Cu   -0.00103    0.00317    0.04706
 20 Cu   -0.00336   -0.01085   -0.01738
 21 Cu   -0.01407   -0.00710    0.05591
 22 Cu   -0.00010    0.00717    0.00356
 23 Cu    0.00105    0.04224   -0.03561
 24 Cu    0.00376    0.00907   -0.00026
 25 Cu    0.01198    0.00234    0.00705
 26 Cu    0.00238    0.00284    0.00756
 27 Cu   -0.01653   -0.00139    0.02530
 28 Cu   -0.01061    0.01503    0.01153
 29 Cu    0.00616    0.02175    0.00783
 30 Cu    0.00149    0.00075    0.04468
 31 Cu   -0.00206   -0.00048    0.03984
 32 Cu    0.00159    0.00764   -0.00688
 33 Cu    0.01211    0.01768    0.01025
 34 Cu   -0.00108   -0.00438    0.01191
 35 Cu   -0.01299   -0.00395   -0.00414
 36 Cu   -0.00978    0.00793    0.01007
 37 Cu   -0.00960    0.00571    0.03291
 38 Cu    0.00305    0.00337    0.04857
 39 Cu   -0.00018    0.00147    0.04965
 40 Cu   -0.00029   -0.00899   -0.01358
 41 Cu    0.00823   -0.02847    0.01733
 42 Cu    0.01747   -0.00448    0.04895
 43 Cu   -0.01686    0.00584   -0.02225
 44 Cu   -0.00563    0.01768   -0.00852
 45 Cu    0.00729    0.00771    0.03102
 46 Cu   -0.00789   -0.00653   -0.00709
 47 Cu   -0.00325    0.01577    0.02102
 48 H    -0.08040    0.04293    0.04164
 49 H     0.04124    0.01546   -0.06199
 50 H     0.00732    0.04141   -0.10733
 51 H    -0.07046    0.08827   -0.40485
 52 H     0.14461   -0.16340    1.22504
 53 H     0.05690   -0.01290    0.00393
 54 H    -0.02682    0.00523   -0.03368
 55 H    -0.10352   -0.02368   -0.15329
 56 H     0.12473   -0.23061    0.36645
 57 H    -0.00036   -0.00941    0.00740
 58 H    -0.00366   -0.01215    0.00169
 59 H    -0.00163    0.02241    0.00646
 60 H     0.01434   -0.02205   -0.00732
 61 H     0.03522    0.06855   -0.01885
 62 H     0.00867    0.03881   -0.00708
 63 H     0.04724    0.07231   -0.09063
 64 H     0.01685    0.05153   -0.00220
 65 O    -0.12134   -0.00173    0.02080
 66 O    -0.11065   -0.13621   -0.57214
 67 O    -0.00571    0.05065    0.01180
 68 O    -0.12201    0.19857   -0.47278
 69 O    -0.02703   -0.03375    0.01201
 70 O     0.03007    0.11028    0.04378
 71 O     0.12602   -0.05008   -0.03314
 72 O    -0.03666    0.01544    0.01692

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.171494    1.484031   14.194514    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.461048    3.711781   14.221722    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734476    1.482351   14.196919    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.003586    3.715480   14.231139    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.300065    4.443319   16.310070    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.017086    2.225237   16.309400    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.714850    4.452750   16.468351    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.454267    2.223930   16.310532    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732691    5.915380   14.230101    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020590    8.148425   14.200393    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302097    5.928182   14.203921    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588083    8.156712   14.192877    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.595538    6.670975   16.295693    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306619    8.898339   16.298304    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016672    6.664008   16.314128    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300187    1.484557   14.195107    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.591576    3.709542   14.201231    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164961    4.443604   16.312702    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591250    2.217722   16.287989    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169897    5.928040   14.204961    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452625    8.144401   14.196954    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734818    8.896035   16.282467    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447738    6.670880   16.328565    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166590    8.896259   16.278524    ( 0.0000,  0.0000,  0.0000)
  48 H      0.199588    1.261540   20.049889    ( 0.0000,  0.0000,  0.0000)
  49 H      7.077291    2.128846   19.023141    ( 0.0000,  0.0000,  0.0000)
  50 H      5.794275    2.238744   20.742441    ( 0.0000,  0.0000,  0.0000)
  51 H      2.868442    4.238734   19.947819    ( 0.0000,  0.0000,  0.0000)
  52 H      3.766001    4.218414   18.545966    ( 0.0000,  0.0000,  0.0000)
  53 H      0.583592    3.587162   20.077140    ( 0.0000,  0.0000,  0.0000)
  54 H      1.009055    4.651204   19.005970    ( 0.0000,  0.0000,  0.0000)
  55 H      4.398115    1.432624   20.673634    ( 0.0000,  0.0000,  0.0000)
  56 H      4.361229    3.182145   20.193140    ( 0.0000,  0.0000,  0.0000)
  57 H      0.474956    5.922310   20.738261    ( 0.0000,  0.0000,  0.0000)
  58 H      6.809723    6.696982   20.961855    ( 0.0000,  0.0000,  0.0000)
  59 H      2.806208    8.833160   20.040718    ( 0.0000,  0.0000,  0.0000)
  60 H      4.005310    8.947039   19.018216    ( 0.0000,  0.0000,  0.0000)
  61 H      0.666166    7.931922   20.411475    ( 0.0000,  0.0000,  0.0000)
  62 H      1.003886    8.585078   18.960989    ( 0.0000,  0.0000,  0.0000)
  63 H      4.702727    5.722706   20.420634    ( 0.0000,  0.0000,  0.0000)
  64 H      4.607967    7.295614   20.526583    ( 0.0000,  0.0000,  0.0000)
  65 O      7.337580    2.122442   19.986377    ( 0.0000,  0.0000,  0.0000)
  66 O      3.834547    4.209026   19.606372    ( 0.0000,  0.0000,  0.0000)
  67 O      1.106627    8.793127   19.929473    ( 0.0000,  0.0000,  0.0000)
  68 O      4.793914    2.347648   20.936732    ( 0.0000,  0.0000,  0.0000)
  69 O      0.103940    6.790277   21.069772    ( 0.0000,  0.0000,  0.0000)
  70 O      3.829177    8.890473   19.997108    ( 0.0000,  0.0000,  0.0000)
  71 O      1.118410    4.445406   19.975921    ( 0.0000,  0.0000,  0.0000)
  72 O      5.132415    6.509053   20.843431    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:08:11  -4.57   +inf  -266.649063    3             
iter:   2  23:09:14  -5.95  -3.84  -266.648705    2             
iter:   3  23:10:17  -5.48  -3.89  -266.648814    3             
iter:   4  23:11:20  -5.65  -3.77  -266.648070    2             
iter:   5  23:12:23  -6.11  -4.07  -266.647979    2             
iter:   6  23:13:26  -6.19  -4.31  -266.647990    2             
iter:   7  23:14:30  -6.67  -4.43  -266.647956    2             
iter:   8  23:15:33  -7.18  -4.56  -266.647949    2             
iter:   9  23:16:36  -7.17  -4.68  -266.647917    2             
iter:  10  23:17:39  -8.21  -4.87  -266.647918    2             

Converged after 10 iterations.

Dipole moment: (23.828204, 12.068725, 0.050347) |e|*Ang

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

Kinetic:       -622.650411
Potential:     +466.784728
External:        +0.000000
XC:            -121.448494
Entropy (-ST):   -0.554150
Local:          +10.943334
--------------------------
Free energy:   -266.924993
Extrapolated:  -266.647918

Fermi level: -2.28401

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.53800    0.23172
  0   295     -2.49226    0.22230
  0   296     -2.47101    0.21661
  0   297     -2.32073    0.14769

  1   294     -2.58725    0.23850
  1   295     -2.56512    0.23582
  1   296     -2.52313    0.22904
  1   297     -2.41808    0.19815



Forces in eV/Ang:
  0 Cu    0.00260   -0.00126    0.03922
  1 Cu    0.00198    0.00146    0.04683
  2 Cu   -0.00244   -0.00163    0.04051
  3 Cu    0.00148    0.00394    0.04775
  4 Cu    0.00702    0.01827    0.03423
  5 Cu    0.00682   -0.01187   -0.01408
  6 Cu   -0.01768    0.02379    0.02984
  7 Cu   -0.00339   -0.01191   -0.00606
  8 Cu   -0.00872    0.00088    0.00343
  9 Cu   -0.03907   -0.02341   -0.03495
 10 Cu    0.00357   -0.01131    0.00298
 11 Cu    0.04650   -0.02980   -0.06488
 12 Cu   -0.00021   -0.00709    0.04585
 13 Cu   -0.00086   -0.00857    0.06514
 14 Cu    0.05679   -0.03481   -0.55958
 15 Cu   -0.00486   -0.00442    0.02821
 16 Cu   -0.00192    0.00047    0.04657
 17 Cu    0.00213    0.00377    0.03644
 18 Cu    0.00017    0.00073    0.04950
 19 Cu   -0.00109    0.00260    0.04642
 20 Cu   -0.00334   -0.01115   -0.01751
 21 Cu   -0.01343   -0.00705    0.05417
 22 Cu   -0.00038    0.00663    0.00306
 23 Cu    0.00065    0.04161   -0.03735
 24 Cu    0.00400    0.00981   -0.00073
 25 Cu    0.01293    0.00234    0.00661
 26 Cu    0.00250    0.00259    0.00819
 27 Cu   -0.01415   -0.00068    0.02386
 28 Cu   -0.00900    0.01415    0.01126
 29 Cu    0.00527    0.02121    0.00660
 30 Cu    0.00119    0.00090    0.04428
 31 Cu   -0.00217    0.00025    0.03959
 32 Cu    0.00138    0.00814   -0.00687
 33 Cu    0.01156    0.01774    0.00931
 34 Cu    0.00017   -0.00468    0.01078
 35 Cu   -0.01217   -0.00389   -0.00471
 36 Cu   -0.00921    0.00763    0.00832
 37 Cu   -0.00853    0.00551    0.03183
 38 Cu    0.00302    0.00318    0.04797
 39 Cu    0.00007    0.00085    0.04894
 40 Cu   -0.00049   -0.00907   -0.01402
 41 Cu    0.00844   -0.02816    0.01629
 42 Cu    0.01713   -0.00482    0.04733
 43 Cu   -0.01735    0.00603   -0.02057
 44 Cu   -0.00618    0.01813   -0.00740
 45 Cu    0.00553    0.00681    0.03009
 46 Cu   -0.00824   -0.00569   -0.00796
 47 Cu   -0.00313    0.01415    0.02020
 48 H    -0.06494    0.02468    0.04084
 49 H     0.04966    0.01555   -0.03040
 50 H     0.01222    0.05465   -0.12365
 51 H    -0.10592    0.09769   -0.41749
 52 H     0.12875   -0.17440    1.08474
 53 H     0.06249   -0.00568    0.00117
 54 H    -0.02706    0.00599   -0.03837
 55 H    -0.10961   -0.00374   -0.16774
 56 H     0.15521   -0.28436    0.32814
 57 H    -0.00439   -0.00563    0.00739
 58 H    -0.01626   -0.01489   -0.00227
 59 H     0.01444    0.02229    0.00662
 60 H     0.01414   -0.02248    0.00200
 61 H     0.03639    0.07442   -0.02281
 62 H     0.00860    0.04006   -0.00466
 63 H     0.04665    0.07951   -0.09295
 64 H     0.00236    0.06772   -0.01299
 65 O    -0.14480    0.01708   -0.00746
 66 O    -0.05030   -0.14092   -0.36334
 67 O    -0.00240    0.04133    0.01293
 68 O    -0.15250    0.23290   -0.46246
 69 O    -0.00596   -0.03647    0.01629
 70 O     0.01097    0.11153    0.03689
 71 O     0.11338   -0.05518   -0.02103
 72 O    -0.02497   -0.00871    0.03055

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.171448    1.484108   14.194597    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.460477    3.711439   14.221115    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734538    1.482293   14.197018    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.004250    3.715083   14.230100    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.300207    4.443254   16.310715    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.017116    2.224989   16.310253    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.716144    4.451944   16.459391    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.454179    2.223720   16.310860    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732725    5.915953   14.229553    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020621    8.148460   14.200403    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302178    5.928176   14.204078    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588128    8.156777   14.192931    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.595223    6.671012   16.295853    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306484    8.898560   16.298154    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016922    6.664447   16.314169    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300099    1.484511   14.195326    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.591387    3.709514   14.201279    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164846    4.443750   16.312586    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591124    2.217759   16.288080    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169722    5.928080   14.204646    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452568    8.144558   14.196837    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734944    8.896125   16.282520    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447624    6.670759   16.328290    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166519    8.896501   16.278528    ( 0.0000,  0.0000,  0.0000)
  48 H      0.199485    1.262437   20.050101    ( 0.0000,  0.0000,  0.0000)
  49 H      7.077760    2.128933   19.022263    ( 0.0000,  0.0000,  0.0000)
  50 H      5.795913    2.235491   20.743493    ( 0.0000,  0.0000,  0.0000)
  51 H      2.867342    4.239263   19.946245    ( 0.0000,  0.0000,  0.0000)
  52 H      3.765507    4.219869   18.548672    ( 0.0000,  0.0000,  0.0000)
  53 H      0.584537    3.586881   20.077150    ( 0.0000,  0.0000,  0.0000)
  54 H      1.009100    4.651221   19.005584    ( 0.0000,  0.0000,  0.0000)
  55 H      4.399513    1.428705   20.673941    ( 0.0000,  0.0000,  0.0000)
  56 H      4.358842    3.187886   20.198325    ( 0.0000,  0.0000,  0.0000)
  57 H      0.475226    5.922258   20.738569    ( 0.0000,  0.0000,  0.0000)
  58 H      6.809671    6.697144   20.962151    ( 0.0000,  0.0000,  0.0000)
  59 H      2.805723    8.833241   20.040440    ( 0.0000,  0.0000,  0.0000)
  60 H      4.004997    8.946918   19.017556    ( 0.0000,  0.0000,  0.0000)
  61 H      0.666401    7.932323   20.411611    ( 0.0000,  0.0000,  0.0000)
  62 H      1.003786    8.585506   18.961060    ( 0.0000,  0.0000,  0.0000)
  63 H      4.703241    5.723491   20.421300    ( 0.0000,  0.0000,  0.0000)
  64 H      4.608188    7.296525   20.526840    ( 0.0000,  0.0000,  0.0000)
  65 O      7.338585    2.123233   19.985841    ( 0.0000,  0.0000,  0.0000)
  66 O      3.831880    4.209672   19.602218    ( 0.0000,  0.0000,  0.0000)
  67 O      1.106279    8.793818   19.929636    ( 0.0000,  0.0000,  0.0000)
  68 O      4.795012    2.345333   20.934249    ( 0.0000,  0.0000,  0.0000)
  69 O      0.103693    6.790204   21.069425    ( 0.0000,  0.0000,  0.0000)
  70 O      3.829209    8.889277   19.996740    ( 0.0000,  0.0000,  0.0000)
  71 O      1.120017    4.444959   19.975389    ( 0.0000,  0.0000,  0.0000)
  72 O      5.132908    6.510035   20.842995    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:20:49  -4.42   +inf  -266.658814    3             
iter:   2  23:21:52  -5.70  -3.70  -266.657999    2             
iter:   3  23:22:55  -5.61  -3.81  -266.658010    2             
iter:   4  23:23:59  -5.27  -3.74  -266.657340    2             
iter:   5  23:25:02  -5.95  -4.00  -266.657075    3             
iter:   6  23:26:05  -5.90  -4.24  -266.657085    2             
iter:   7  23:27:08  -6.74  -4.43  -266.657084    2             
iter:   8  23:28:11  -6.99  -4.47  -266.657069    2             
iter:   9  23:29:15  -6.64  -4.52  -266.657008    2             
iter:  10  23:30:18  -7.60  -4.63  -266.657021    2             

Converged after 10 iterations.

Dipole moment: (23.887485, 12.115707, 0.057233) |e|*Ang

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

Kinetic:       -622.665388
Potential:     +466.827793
External:        +0.000000
XC:            -121.486693
Entropy (-ST):   -0.554041
Local:          +10.944287
--------------------------
Free energy:   -266.934041
Extrapolated:  -266.657021

Fermi level: -2.27821

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.53165    0.23163
  0   295     -2.48652    0.22231
  0   296     -2.46524    0.21662
  0   297     -2.31503    0.14776

  1   294     -2.58123    0.23848
  1   295     -2.55950    0.23584
  1   296     -2.51722    0.22902
  1   297     -2.41230    0.19816



Forces in eV/Ang:
  0 Cu    0.00247   -0.00121    0.04029
  1 Cu    0.00216    0.00123    0.04773
  2 Cu   -0.00252   -0.00164    0.04183
  3 Cu    0.00127    0.00367    0.04873
  4 Cu    0.00661    0.01764    0.03384
  5 Cu    0.00635   -0.01171   -0.01326
  6 Cu   -0.01691    0.02274    0.02916
  7 Cu   -0.00309   -0.01195   -0.00510
  8 Cu   -0.00927   -0.00036    0.00246
  9 Cu   -0.03729   -0.02270   -0.03521
 10 Cu    0.00317   -0.01105    0.00318
 11 Cu    0.04497   -0.02939   -0.06213
 12 Cu   -0.00038   -0.00718    0.04534
 13 Cu   -0.00062   -0.00756    0.06319
 14 Cu    0.05148   -0.02980   -0.54308
 15 Cu   -0.00460   -0.00304    0.02798
 16 Cu   -0.00163    0.00038    0.04739
 17 Cu    0.00218    0.00402    0.03765
 18 Cu    0.00013    0.00073    0.05040
 19 Cu   -0.00095    0.00287    0.04745
 20 Cu   -0.00300   -0.01100   -0.01643
 21 Cu   -0.01307   -0.00627    0.05391
 22 Cu   -0.00060    0.00690    0.00353
 23 Cu    0.00065    0.04043   -0.03872
 24 Cu    0.00407    0.01031   -0.00188
 25 Cu    0.01257    0.00271    0.00594
 26 Cu    0.00242    0.00218    0.00747
 27 Cu   -0.01179   -0.00121    0.02548
 28 Cu   -0.00825    0.01330    0.01350
 29 Cu    0.00278    0.01831    0.00825
 30 Cu    0.00139    0.00091    0.04546
 31 Cu   -0.00216    0.00003    0.04068
 32 Cu    0.00148    0.00772   -0.00613
 33 Cu    0.01110    0.01705    0.00906
 34 Cu    0.00123   -0.00537    0.00918
 35 Cu   -0.01145   -0.00402   -0.00519
 36 Cu   -0.00672    0.00685    0.01084
 37 Cu   -0.00778    0.00667    0.03417
 38 Cu    0.00278    0.00314    0.04890
 39 Cu   -0.00012    0.00116    0.04997
 40 Cu   -0.00072   -0.00855   -0.01366
 41 Cu    0.00834   -0.02761    0.01634
 42 Cu    0.01694   -0.00444    0.04697
 43 Cu   -0.01700    0.00681   -0.01901
 44 Cu   -0.00647    0.01839   -0.00697
 45 Cu    0.00382    0.00599    0.03244
 46 Cu   -0.00655   -0.00653   -0.00576
 47 Cu   -0.00215    0.01223    0.02167
 48 H    -0.05328    0.01270    0.03883
 49 H     0.05327    0.01647   -0.01405
 50 H     0.00502    0.07311   -0.14135
 51 H    -0.13988    0.10610   -0.42595
 52 H     0.11719   -0.18670    0.94109
 53 H     0.06621   -0.00131   -0.00171
 54 H    -0.02739    0.00536   -0.03649
 55 H    -0.11572    0.02700   -0.18375
 56 H     0.18634   -0.34411    0.27983
 57 H    -0.00701   -0.00554    0.00589
 58 H    -0.02300   -0.01783   -0.00598
 59 H     0.02644    0.02181    0.00693
 60 H     0.01377   -0.02285    0.01094
 61 H     0.03684    0.07856   -0.02603
 62 H     0.00845    0.04150   -0.00162
 63 H     0.04196    0.07871   -0.09916
 64 H    -0.00407    0.07221   -0.01901
 65 O    -0.16010    0.02779   -0.01768
 66 O     0.00685   -0.13966   -0.15401
 67 O     0.00221    0.03413    0.01268
 68 O    -0.17067    0.25553   -0.46993
 69 O     0.00853   -0.03589    0.02139
 70 O    -0.00294    0.11286    0.03068
 71 O     0.09772   -0.05347   -0.01728
 72 O    -0.01871   -0.01269    0.04323

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.171380    1.484188   14.194685    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.459775    3.711017   14.220345    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734611    1.482215   14.197133    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.005076    3.714585   14.228815    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.300387    4.443171   16.311499    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.017161    2.224687   16.311287    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.717671    4.451009   16.448362    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.454068    2.223475   16.311258    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732765    5.916663   14.228846    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020663    8.148515   14.200399    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302288    5.928171   14.204260    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588185    8.156853   14.192993    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594862    6.671054   16.296064    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306327    8.898828   16.297993    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017203    6.664965   16.314228    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300005    1.484448   14.195575    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.591157    3.709479   14.201320    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164722    4.443924   16.312461    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.590976    2.217816   16.288223    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169499    5.928140   14.204266    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452490    8.144764   14.196693    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735081    8.896230   16.282617    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447492    6.670607   16.327963    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166440    8.896782   16.278551    ( 0.0000,  0.0000,  0.0000)
  48 H      0.199505    1.263343   20.050361    ( 0.0000,  0.0000,  0.0000)
  49 H      7.078431    2.129051   19.021506    ( 0.0000,  0.0000,  0.0000)
  50 H      5.797888    2.231848   20.744499    ( 0.0000,  0.0000,  0.0000)
  51 H      2.865517    4.240159   19.943888    ( 0.0000,  0.0000,  0.0000)
  52 H      3.764826    4.221323   18.551045    ( 0.0000,  0.0000,  0.0000)
  53 H      0.585751    3.586605   20.077131    ( 0.0000,  0.0000,  0.0000)
  54 H      1.009141    4.651250   19.005087    ( 0.0000,  0.0000,  0.0000)
  55 H      4.401025    1.424326   20.674051    ( 0.0000,  0.0000,  0.0000)
  56 H      4.356554    3.193811   20.204242    ( 0.0000,  0.0000,  0.0000)
  57 H      0.475498    5.922223   20.738937    ( 0.0000,  0.0000,  0.0000)
  58 H      6.809482    6.697293   20.962454    ( 0.0000,  0.0000,  0.0000)
  59 H      2.805325    8.833319   20.040115    ( 0.0000,  0.0000,  0.0000)
  60 H      4.004628    8.946736   19.016886    ( 0.0000,  0.0000,  0.0000)
  61 H      0.666710    7.932897   20.411721    ( 0.0000,  0.0000,  0.0000)
  62 H      1.003666    8.586044   18.961177    ( 0.0000,  0.0000,  0.0000)
  63 H      4.703860    5.724529   20.421988    ( 0.0000,  0.0000,  0.0000)
  64 H      4.608337    7.297784   20.527035    ( 0.0000,  0.0000,  0.0000)
  65 O      7.339427    2.124341   19.984971    ( 0.0000,  0.0000,  0.0000)
  66 O      3.829434    4.210246   19.599494    ( 0.0000,  0.0000,  0.0000)
  67 O      1.105909    8.794549   19.929847    ( 0.0000,  0.0000,  0.0000)
  68 O      4.795905    2.343121   20.930912    ( 0.0000,  0.0000,  0.0000)
  69 O      0.103606    6.790070   21.069090    ( 0.0000,  0.0000,  0.0000)
  70 O      3.829056    8.887946   19.996261    ( 0.0000,  0.0000,  0.0000)
  71 O      1.121814    4.444378   19.974859    ( 0.0000,  0.0000,  0.0000)
  72 O      5.133585    6.511003   20.842667    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:33:21  -4.36   +inf  -266.667272    3             
iter:   2  23:34:24  -5.51  -3.61  -266.666597    3             
iter:   3  23:35:27  -5.95  -3.72  -266.666081    2             
iter:   4  23:36:30  -5.33  -3.80  -266.665884    3             
iter:   5  23:37:34  -6.02  -4.06  -266.665687    3             
iter:   6  23:38:37  -6.08  -4.25  -266.665650    2             
iter:   7  23:39:40  -6.50  -4.41  -266.665633    2             
iter:   8  23:40:43  -6.93  -4.48  -266.665596    2             
iter:   9  23:41:46  -6.75  -4.57  -266.665608    2             
iter:  10  23:42:49  -7.99  -4.70  -266.665593    2             

Converged after 10 iterations.

Dipole moment: (23.938451, 12.169903, 0.064597) |e|*Ang

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

Kinetic:       -622.558759
Potential:     +466.758805
External:        +0.000000
XC:            -121.532124
Entropy (-ST):   -0.553995
Local:          +10.943483
--------------------------
Free energy:   -266.942590
Extrapolated:  -266.665593

Fermi level: -2.27277

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.52578    0.23156
  0   295     -2.48111    0.22232
  0   296     -2.45982    0.21663
  0   297     -2.30976    0.14786

  1   294     -2.57560    0.23846
  1   295     -2.55427    0.23587
  1   296     -2.51169    0.22900
  1   297     -2.40675    0.19811



Forces in eV/Ang:
  0 Cu    0.00218   -0.00127    0.03907
  1 Cu    0.00234    0.00092    0.04632
  2 Cu   -0.00259   -0.00176    0.04054
  3 Cu    0.00091    0.00328    0.04732
  4 Cu    0.00613    0.01734    0.03208
  5 Cu    0.00599   -0.01141   -0.01405
  6 Cu   -0.01633    0.02181    0.02693
  7 Cu   -0.00292   -0.01188   -0.00567
  8 Cu   -0.00974   -0.00137    0.00159
  9 Cu   -0.03466   -0.02169   -0.03707
 10 Cu    0.00299   -0.01011    0.00347
 11 Cu    0.04288   -0.02869   -0.06016
 12 Cu    0.00021   -0.00756    0.03896
 13 Cu    0.00039   -0.00780    0.05592
 14 Cu    0.04613   -0.02581   -0.51669
 15 Cu   -0.00445   -0.00272    0.02334
 16 Cu   -0.00125    0.00029    0.04612
 17 Cu    0.00241    0.00441    0.03646
 18 Cu   -0.00005    0.00083    0.04925
 19 Cu   -0.00088    0.00325    0.04619
 20 Cu   -0.00282   -0.01111   -0.01685
 21 Cu   -0.01306   -0.00546    0.05243
 22 Cu   -0.00077    0.00717    0.00250
 23 Cu    0.00093    0.03867   -0.04180
 24 Cu    0.00414    0.01065   -0.00278
 25 Cu    0.01139    0.00281    0.00502
 26 Cu    0.00188    0.00184    0.00680
 27 Cu   -0.00993   -0.00033    0.02243
 28 Cu   -0.00735    0.01277    0.01257
 29 Cu    0.00108    0.01672    0.00483
 30 Cu    0.00174    0.00085    0.04409
 31 Cu   -0.00203   -0.00037    0.03939
 32 Cu    0.00162    0.00732   -0.00708
 33 Cu    0.01085    0.01656    0.00718
 34 Cu    0.00182   -0.00572    0.00792
 35 Cu   -0.01084   -0.00413   -0.00592
 36 Cu   -0.00497    0.00536    0.00766
 37 Cu   -0.00741    0.00647    0.03162
 38 Cu    0.00259    0.00313    0.04766
 39 Cu   -0.00043    0.00165    0.04878
 40 Cu   -0.00071   -0.00821   -0.01516
 41 Cu    0.00819   -0.02736    0.01492
 42 Cu    0.01708   -0.00411    0.04506
 43 Cu   -0.01605    0.00725   -0.01801
 44 Cu   -0.00628    0.01843   -0.00683
 45 Cu    0.00264    0.00545    0.03002
 46 Cu   -0.00503   -0.00582   -0.00889
 47 Cu   -0.00196    0.01063    0.01949
 48 H    -0.04839    0.01038    0.03572
 49 H     0.05030    0.01774   -0.01775
 50 H    -0.01683    0.09828   -0.15892
 51 H    -0.16627    0.11167   -0.42524
 52 H     0.11491   -0.19946    0.83246
 53 H     0.06698   -0.00139   -0.00391
 54 H    -0.02696    0.00340   -0.02795
 55 H    -0.12336    0.06831   -0.20012
 56 H     0.21352   -0.40449    0.22309
 57 H    -0.00785   -0.00938    0.00307
 58 H    -0.02071   -0.02045   -0.00866
 59 H     0.03036    0.02069    0.00804
 60 H     0.01409   -0.02312    0.01708
 61 H     0.03581    0.07957   -0.02758
 62 H     0.00792    0.04267    0.00089
 63 H     0.03384    0.07073   -0.10808
 64 H    -0.00008    0.06152   -0.01858
 65 O    -0.16082    0.02209   -0.00163
 66 O     0.04268   -0.12859   -0.00301
 67 O     0.00643    0.03250    0.01186
 68 O    -0.16683    0.25204   -0.47471
 69 O     0.01039   -0.03058    0.02687
 70 O    -0.00594    0.11367    0.02899
 71 O     0.08468   -0.04399   -0.02168
 72 O    -0.01992    0.00829    0.05183

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.171286    1.484264   14.194771    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.458961    3.710523   14.219405    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734693    1.482119   14.197263    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.006048    3.713992   14.227300    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.300610    4.443067   16.312376    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.017227    2.224330   16.312451    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.719376    4.449974   16.435538    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.453936    2.223202   16.311698    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732813    5.917495   14.227962    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020717    8.148593   14.200371    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302420    5.928171   14.204457    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588248    8.156936   14.193058    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594473    6.671107   16.296306    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306153    8.899137   16.297822    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017504    6.665553   16.314284    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299911    1.484366   14.195842    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590892    3.709434   14.201348    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164598    4.444115   16.312308    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.590809    2.217890   16.288407    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169231    5.928223   14.203827    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452393    8.145020   14.196519    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735220    8.896344   16.282747    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447352    6.670433   16.327567    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166355    8.897089   16.278583    ( 0.0000,  0.0000,  0.0000)
  48 H      0.199666    1.264237   20.050649    ( 0.0000,  0.0000,  0.0000)
  49 H      7.079277    2.129205   19.020844    ( 0.0000,  0.0000,  0.0000)
  50 H      5.800022    2.228073   20.745329    ( 0.0000,  0.0000,  0.0000)
  51 H      2.862843    4.241499   19.940685    ( 0.0000,  0.0000,  0.0000)
  52 H      3.763990    4.222616   18.552732    ( 0.0000,  0.0000,  0.0000)
  53 H      0.587215    3.586331   20.077074    ( 0.0000,  0.0000,  0.0000)
  54 H      1.009181    4.651282   19.004546    ( 0.0000,  0.0000,  0.0000)
  55 H      4.402541    1.419841   20.673852    ( 0.0000,  0.0000,  0.0000)
  56 H      4.354647    3.199340   20.210505    ( 0.0000,  0.0000,  0.0000)
  57 H      0.475760    5.922179   20.739343    ( 0.0000,  0.0000,  0.0000)
  58 H      6.809179    6.697408   20.962741    ( 0.0000,  0.0000,  0.0000)
  59 H      2.805041    8.833374   20.039762    ( 0.0000,  0.0000,  0.0000)
  60 H      4.004218    8.946479   19.016260    ( 0.0000,  0.0000,  0.0000)
  61 H      0.667081    7.933640   20.411791    ( 0.0000,  0.0000,  0.0000)
  62 H      1.003524    8.586684   18.961348    ( 0.0000,  0.0000,  0.0000)
  63 H      4.704530    5.725757   20.422608    ( 0.0000,  0.0000,  0.0000)
  64 H      4.608450    7.299293   20.527173    ( 0.0000,  0.0000,  0.0000)
  65 O      7.340055    2.125677   19.983918    ( 0.0000,  0.0000,  0.0000)
  66 O      3.827450    4.210742   19.598958    ( 0.0000,  0.0000,  0.0000)
  67 O      1.105552    8.795298   19.930100    ( 0.0000,  0.0000,  0.0000)
  68 O      4.796575    2.341104   20.926630    ( 0.0000,  0.0000,  0.0000)
  69 O      0.103672    6.789906   21.068815    ( 0.0000,  0.0000,  0.0000)
  70 O      3.828720    8.886543   19.995692    ( 0.0000,  0.0000,  0.0000)
  71 O      1.123697    4.443734   19.974315    ( 0.0000,  0.0000,  0.0000)
  72 O      5.134407    6.512074   20.842514    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:44:31  -4.34   +inf  -266.675768    3             
iter:   2  23:45:34  -5.58  -3.60  -266.674674    3             
iter:   3  23:46:37  -5.65  -3.81  -266.674466    3             
iter:   4  23:47:40  -6.16  -3.88  -266.674283    2             
iter:   5  23:48:44  -5.97  -4.00  -266.674319    2             
iter:   6  23:49:47  -6.32  -4.21  -266.674243    3             
iter:   7  23:50:50  -6.39  -4.33  -266.674219    2             
iter:   8  23:51:53  -7.35  -4.47  -266.674202    2             
iter:   9  23:52:56  -6.56  -4.56  -266.674194    2             
iter:  10  23:53:59  -7.73  -4.86  -266.674188    2             

Converged after 10 iterations.

Dipole moment: (23.979649, 12.228726, 0.069676) |e|*Ang

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

Kinetic:       -622.579674
Potential:     +466.796349
External:        +0.000000
XC:            -121.556567
Entropy (-ST):   -0.553943
Local:          +10.942676
--------------------------
Free energy:   -266.951159
Extrapolated:  -266.674188

Fermi level: -2.26889

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.52153    0.23149
  0   295     -2.47711    0.22229
  0   296     -2.45588    0.21661
  0   297     -2.30602    0.14794

  1   294     -2.57155    0.23844
  1   295     -2.55069    0.23591
  1   296     -2.50770    0.22898
  1   297     -2.40276    0.19807



Forces in eV/Ang:
  0 Cu    0.00211   -0.00135    0.03852
  1 Cu    0.00240    0.00083    0.04555
  2 Cu   -0.00248   -0.00178    0.03982
  3 Cu    0.00082    0.00317    0.04639
  4 Cu    0.00581    0.01684    0.03055
  5 Cu    0.00582   -0.01086   -0.01441
  6 Cu   -0.01568    0.02093    0.02500
  7 Cu   -0.00279   -0.01155   -0.00575
  8 Cu   -0.01018   -0.00195    0.00257
  9 Cu   -0.03193   -0.01996   -0.03801
 10 Cu    0.00261   -0.00878    0.00547
 11 Cu    0.04042   -0.02745   -0.05713
 12 Cu    0.00282   -0.00788    0.03128
 13 Cu    0.00268   -0.00977    0.04833
 14 Cu    0.04005   -0.02262   -0.47656
 15 Cu   -0.00564   -0.00390    0.01940
 16 Cu   -0.00103    0.00023    0.04536
 17 Cu    0.00244    0.00448    0.03570
 18 Cu   -0.00010    0.00086    0.04830
 19 Cu   -0.00089    0.00339    0.04533
 20 Cu   -0.00283   -0.01126   -0.01686
 21 Cu   -0.01268   -0.00490    0.05107
 22 Cu   -0.00112    0.00688    0.00209
 23 Cu    0.00102    0.03605   -0.04383
 24 Cu    0.00414    0.01082   -0.00179
 25 Cu    0.01011    0.00244    0.00623
 26 Cu    0.00144    0.00149    0.00831
 27 Cu   -0.00796    0.00164    0.02058
 28 Cu   -0.00561    0.01197    0.01472
 29 Cu    0.00084    0.01697    0.00104
 30 Cu    0.00170    0.00082    0.04336
 31 Cu   -0.00203   -0.00032    0.03885
 32 Cu    0.00157    0.00720   -0.00750
 33 Cu    0.01036    0.01628    0.00584
 34 Cu    0.00265   -0.00598    0.00836
 35 Cu   -0.00981   -0.00392   -0.00478
 36 Cu   -0.00485    0.00360    0.00338
 37 Cu   -0.00675    0.00512    0.03159
 38 Cu    0.00242    0.00309    0.04695
 39 Cu   -0.00044    0.00178    0.04802
 40 Cu   -0.00066   -0.00791   -0.01615
 41 Cu    0.00814   -0.02694    0.01368
 42 Cu    0.01700   -0.00392    0.04365
 43 Cu   -0.01460    0.00691   -0.01475
 44 Cu   -0.00615    0.01814   -0.00458
 45 Cu    0.00123    0.00480    0.02947
 46 Cu   -0.00475   -0.00312   -0.01266
 47 Cu   -0.00240    0.00911    0.02042
 48 H    -0.04993    0.01708    0.03158
 49 H     0.04282    0.01916   -0.03517
 50 H    -0.04777    0.12751   -0.17599
 51 H    -0.18040    0.11224   -0.41098
 52 H     0.12587   -0.21133    0.79258
 53 H     0.06503   -0.00540   -0.00562
 54 H    -0.02658    0.00082   -0.01673
 55 H    -0.13321    0.11345   -0.21680
 56 H     0.23115   -0.45749    0.16136
 57 H    -0.00735   -0.01488   -0.00026
 58 H    -0.01064   -0.02228   -0.01031
 59 H     0.02597    0.01910    0.00940
 60 H     0.01479   -0.02325    0.01955
 61 H     0.03335    0.07722   -0.02745
 62 H     0.00714    0.04355    0.00241
 63 H     0.02578    0.06116   -0.11580
 64 H     0.01067    0.04185   -0.01389
 65 O    -0.14743    0.00203    0.02896
 66 O     0.05079   -0.10770    0.03538
 67 O     0.01030    0.03647    0.00837
 68 O    -0.14209    0.22565   -0.47005
 69 O     0.00171   -0.02416    0.03136
 70 O     0.00198    0.11465    0.03014
 71 O     0.07546   -0.03000   -0.03155
 72 O    -0.02828    0.03805    0.05357

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.171164    1.484333   14.194857    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.458043    3.709961   14.218270    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734782    1.482013   14.197417    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.007164    3.713304   14.225547    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.300901    4.442938   16.313298    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.017335    2.223897   16.313702    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.721225    4.448849   16.421101    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.453772    2.222889   16.312155    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732870    5.918443   14.226874    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020784    8.148698   14.200323    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302570    5.928173   14.204676    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588316    8.157024   14.193134    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594067    6.671185   16.296567    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305973    8.899486   16.297652    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017827    6.666221   16.314309    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299822    1.484263   14.196130    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590595    3.709381   14.201364    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164473    4.444313   16.312095    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.590626    2.217972   16.288633    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168927    5.928327   14.203344    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452275    8.145328   14.196325    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735353    8.896463   16.282908    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447200    6.670259   16.327069    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166263    8.897416   16.278631    ( 0.0000,  0.0000,  0.0000)
  48 H      0.199982    1.265164   20.050936    ( 0.0000,  0.0000,  0.0000)
  49 H      7.080256    2.129403   19.020167    ( 0.0000,  0.0000,  0.0000)
  50 H      5.802121    2.224364   20.745899    ( 0.0000,  0.0000,  0.0000)
  51 H      2.859203    4.243363   19.936654    ( 0.0000,  0.0000,  0.0000)
  52 H      3.763057    4.223650   18.553522    ( 0.0000,  0.0000,  0.0000)
  53 H      0.588915    3.586026   20.076967    ( 0.0000,  0.0000,  0.0000)
  54 H      1.009229    4.651303   19.004046    ( 0.0000,  0.0000,  0.0000)
  55 H      4.403989    1.415547   20.673255    ( 0.0000,  0.0000,  0.0000)
  56 H      4.353290    3.204085   20.216730    ( 0.0000,  0.0000,  0.0000)
  57 H      0.476008    5.922089   20.739769    ( 0.0000,  0.0000,  0.0000)
  58 H      6.808828    6.697476   20.963000    ( 0.0000,  0.0000,  0.0000)
  59 H      2.804842    8.833369   20.039391    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003772    8.946129   19.015700    ( 0.0000,  0.0000,  0.0000)
  61 H      0.667492    7.934528   20.411827    ( 0.0000,  0.0000,  0.0000)
  62 H      1.003349    8.587419   18.961587    ( 0.0000,  0.0000,  0.0000)
  63 H      4.705198    5.727117   20.423109    ( 0.0000,  0.0000,  0.0000)
  64 H      4.608613    7.300922   20.527285    ( 0.0000,  0.0000,  0.0000)
  65 O      7.340548    2.127087   19.982906    ( 0.0000,  0.0000,  0.0000)
  66 O      3.826005    4.211258   19.600847    ( 0.0000,  0.0000,  0.0000)
  67 O      1.105235    8.796081   19.930371    ( 0.0000,  0.0000,  0.0000)
  68 O      4.797186    2.339134   20.921364    ( 0.0000,  0.0000,  0.0000)
  69 O      0.103831    6.789755   21.068643    ( 0.0000,  0.0000,  0.0000)
  70 O      3.828258    8.885071   19.995051    ( 0.0000,  0.0000,  0.0000)
  71 O      1.125591    4.443126   19.973699    ( 0.0000,  0.0000,  0.0000)
  72 O      5.135319    6.513447   20.842564    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:55:42  -4.21   +inf  -266.686377    3             
iter:   2  23:56:45  -5.26  -3.48  -266.684064    3             
iter:   3  23:57:48  -5.59  -3.64  -266.683358    3             
iter:   4  23:58:51  -5.83  -3.74  -266.683013    3             
iter:   5  23:59:54  -5.75  -3.98  -266.683122    2             
iter:   6  00:00:57  -6.33  -4.10  -266.683004    3             
iter:   7  00:02:00  -6.12  -4.27  -266.682978    2             
iter:   8  00:03:04  -7.11  -4.39  -266.682932    2             
iter:   9  00:04:07  -6.40  -4.41  -266.682936    2             
iter:  10  00:05:10  -7.79  -4.66  -266.682908    2             

Converged after 10 iterations.

Dipole moment: (24.015279, 12.291984, 0.073042) |e|*Ang

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

Kinetic:       -622.438706
Potential:     +466.680477
External:        +0.000000
XC:            -121.589763
Entropy (-ST):   -0.553912
Local:          +10.942041
--------------------------
Free energy:   -266.959864
Extrapolated:  -266.682908

Fermi level: -2.26641

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.51888    0.23146
  0   295     -2.47443    0.22224
  0   296     -2.45326    0.21657
  0   297     -2.30363    0.14800

  1   294     -2.56888    0.23842
  1   295     -2.54849    0.23595
  1   296     -2.50506    0.22895
  1   297     -2.40015    0.19802



Forces in eV/Ang:
  0 Cu    0.00201   -0.00135    0.03858
  1 Cu    0.00239    0.00078    0.04559
  2 Cu   -0.00237   -0.00184    0.03990
  3 Cu    0.00076    0.00312    0.04631
  4 Cu    0.00527    0.01567    0.02737
  5 Cu    0.00583   -0.01005   -0.01462
  6 Cu   -0.01464    0.01960    0.02225
  7 Cu   -0.00274   -0.01125   -0.00572
  8 Cu   -0.01082   -0.00298    0.00169
  9 Cu   -0.03191   -0.01999   -0.04223
 10 Cu    0.00204   -0.00948    0.00453
 11 Cu    0.04035   -0.02776   -0.05772
 12 Cu    0.00661   -0.00719    0.02388
 13 Cu    0.00427   -0.01135    0.03948
 14 Cu    0.03188   -0.01789   -0.42277
 15 Cu   -0.00720   -0.00458    0.01424
 16 Cu   -0.00089    0.00020    0.04532
 17 Cu    0.00245    0.00447    0.03578
 18 Cu   -0.00019    0.00098    0.04819
 19 Cu   -0.00097    0.00347    0.04533
 20 Cu   -0.00284   -0.01158   -0.01665
 21 Cu   -0.01189   -0.00371    0.04787
 22 Cu   -0.00160    0.00697    0.00153
 23 Cu    0.00094    0.03653   -0.04896
 24 Cu    0.00408    0.01196   -0.00320
 25 Cu    0.01065    0.00319    0.00449
 26 Cu    0.00102    0.00090    0.00774
 27 Cu   -0.00422    0.00220    0.01787
 28 Cu   -0.00398    0.01027    0.01311
 29 Cu   -0.00083    0.01652   -0.00192
 30 Cu    0.00169    0.00075    0.04358
 31 Cu   -0.00200   -0.00036    0.03892
 32 Cu    0.00141    0.00709   -0.00768
 33 Cu    0.00971    0.01559    0.00373
 34 Cu    0.00395   -0.00665    0.00618
 35 Cu   -0.00839   -0.00415   -0.00542
 36 Cu   -0.00438    0.00313    0.00021
 37 Cu   -0.00496    0.00514    0.02719
 38 Cu    0.00239    0.00304    0.04691
 39 Cu   -0.00037    0.00186    0.04782
 40 Cu   -0.00088   -0.00767   -0.01710
 41 Cu    0.00835   -0.02611    0.01176
 42 Cu    0.01666   -0.00360    0.04021
 43 Cu   -0.01483    0.00759   -0.01300
 44 Cu   -0.00601    0.01868   -0.00372
 45 Cu   -0.00128    0.00281    0.02586
 46 Cu   -0.00468   -0.00104   -0.01443
 47 Cu   -0.00149    0.00617    0.01781
 48 H    -0.05485    0.02806    0.02814
 49 H     0.03468    0.02119   -0.05292
 50 H    -0.07740    0.15385   -0.19264
 51 H    -0.18021    0.10744   -0.38336
 52 H     0.14977   -0.22022    0.83374
 53 H     0.06180   -0.01093   -0.00678
 54 H    -0.02803   -0.00013   -0.00961
 55 H    -0.14335    0.15207   -0.23386
 56 H     0.23651   -0.49729    0.10286
 57 H    -0.00693   -0.01791   -0.00234
 58 H     0.00355   -0.02281   -0.01084
 59 H     0.01599    0.01700    0.01092
 60 H     0.01556   -0.02352    0.01791
 61 H     0.02999    0.07222   -0.02545
 62 H     0.00626    0.04377    0.00244
 63 H     0.02267    0.05914   -0.11696
 64 H     0.02174    0.02428   -0.00844
 65 O    -0.12935   -0.02288    0.06055
 66 O     0.02812   -0.07705   -0.04853
 67 O     0.01474    0.04292    0.00667
 68 O    -0.10884    0.19020   -0.44284
 69 O    -0.01069   -0.01997    0.03250
 70 O     0.01497    0.11502    0.03672
 71 O     0.06555   -0.01233   -0.03863
 72 O    -0.04226    0.05646    0.04896

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.170987    1.484391   14.194942    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456884    3.709248   14.216705    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734885    1.481873   14.197606    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.008599    3.712412   14.223268    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.301362    4.442771   16.314310    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.017529    2.223294   16.315118    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.723389    4.447512   16.403542    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.453536    2.222478   16.312636    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732946    5.919653   14.225347    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020875    8.148855   14.200223    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302763    5.928184   14.204930    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588393    8.157124   14.193220    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593630    6.671312   16.296850    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305780    8.899909   16.297439    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018206    6.667073   16.314267    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299739    1.484115   14.196452    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590237    3.709309   14.201361    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164335    4.444540   16.311740    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.590421    2.218072   16.288885    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168538    5.928478   14.202761    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452121    8.145739   14.196085    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735472    8.896582   16.283081    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447017    6.670086   16.326359    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166158    8.897776   16.278670    ( 0.0000,  0.0000,  0.0000)
  48 H      0.200549    1.266334   20.051202    ( 0.0000,  0.0000,  0.0000)
  49 H      7.081433    2.129684   19.019266    ( 0.0000,  0.0000,  0.0000)
  50 H      5.804196    2.220479   20.746192    ( 0.0000,  0.0000,  0.0000)
  51 H      2.853983    4.246124   19.931430    ( 0.0000,  0.0000,  0.0000)
  52 H      3.762020    4.224481   18.553311    ( 0.0000,  0.0000,  0.0000)
  53 H      0.591055    3.585592   20.076781    ( 0.0000,  0.0000,  0.0000)
  54 H      1.009306    4.651309   19.003627    ( 0.0000,  0.0000,  0.0000)
  55 H      4.405494    1.411284   20.672074    ( 0.0000,  0.0000,  0.0000)
  56 H      4.352467    3.208212   20.223073    ( 0.0000,  0.0000,  0.0000)
  57 H      0.476269    5.921914   20.740262    ( 0.0000,  0.0000,  0.0000)
  58 H      6.808502    6.697498   20.963251    ( 0.0000,  0.0000,  0.0000)
  59 H      2.804626    8.833215   20.038965    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003225    8.945600   19.015142    ( 0.0000,  0.0000,  0.0000)
  61 H      0.667947    7.935606   20.411862    ( 0.0000,  0.0000,  0.0000)
  62 H      1.003091    8.588323   18.961939    ( 0.0000,  0.0000,  0.0000)
  63 H      4.705905    5.728760   20.423567    ( 0.0000,  0.0000,  0.0000)
  64 H      4.608968    7.302716   20.527436    ( 0.0000,  0.0000,  0.0000)
  65 O      7.341150    2.128504   19.982126    ( 0.0000,  0.0000,  0.0000)
  66 O      3.824872    4.212134   19.605208    ( 0.0000,  0.0000,  0.0000)
  67 O      1.104971    8.797017   19.930683    ( 0.0000,  0.0000,  0.0000)
  68 O      4.798163    2.336605   20.914621    ( 0.0000,  0.0000,  0.0000)
  69 O      0.104008    6.789655   21.068592    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827696    8.883274   19.994301    ( 0.0000,  0.0000,  0.0000)
  71 O      1.127577    4.442674   19.972885    ( 0.0000,  0.0000,  0.0000)
  72 O      5.136340    6.515513   20.842833    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:08:19  -4.02   +inf  -266.696436    3             
iter:   2  00:09:22  -5.19  -3.38  -266.692980    3             
iter:   3  00:10:25  -5.24  -3.57  -266.692050    3             
iter:   4  00:11:28  -5.72  -3.69  -266.691730    3             
iter:   5  00:12:31  -5.63  -3.82  -266.691606    2             
iter:   6  00:13:35  -6.04  -4.01  -266.691475    3             
iter:   7  00:14:38  -5.89  -4.18  -266.691470    3             
iter:   8  00:15:41  -7.01  -4.19  -266.691405    2             
iter:   9  00:16:44  -6.02  -4.24  -266.691400    2             
iter:  10  00:17:47  -7.34  -4.64  -266.691361    2             
iter:  11  00:18:50  -7.48  -4.63  -266.691391    2             

Converged after 11 iterations.

Dipole moment: (24.056976, 12.378900, 0.072848) |e|*Ang

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

Kinetic:       -622.636353
Potential:     +466.863819
External:        +0.000000
XC:            -121.584062
Entropy (-ST):   -0.553827
Local:          +10.942119
--------------------------
Free energy:   -266.968305
Extrapolated:  -266.691391

Fermi level: -2.26622

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.51841    0.23142
  0   295     -2.47379    0.22213
  0   296     -2.45276    0.21648
  0   297     -2.30347    0.14802

  1   294     -2.56849    0.23840
  1   295     -2.54884    0.23602
  1   296     -2.50468    0.22891
  1   297     -2.39978    0.19794



Forces in eV/Ang:
  0 Cu    0.00216   -0.00126    0.03982
  1 Cu    0.00225    0.00121    0.04679
  2 Cu   -0.00222   -0.00178    0.04121
  3 Cu    0.00100    0.00356    0.04724
  4 Cu    0.00517    0.01441    0.02501
  5 Cu    0.00588   -0.00896   -0.01403
  6 Cu   -0.01353    0.01822    0.01971
  7 Cu   -0.00257   -0.01046   -0.00493
  8 Cu   -0.01099   -0.00322    0.00278
  9 Cu   -0.02767   -0.01744   -0.04117
 10 Cu    0.00159   -0.00652    0.00732
 11 Cu    0.03611   -0.02558   -0.05177
 12 Cu    0.00887   -0.00712    0.01988
 13 Cu    0.00582   -0.01101    0.03479
 14 Cu    0.02359   -0.01442   -0.35193
 15 Cu   -0.00742   -0.00368    0.01361
 16 Cu   -0.00102    0.00014    0.04624
 17 Cu    0.00227    0.00409    0.03686
 18 Cu   -0.00010    0.00089    0.04866
 19 Cu   -0.00105    0.00312    0.04621
 20 Cu   -0.00295   -0.01182   -0.01581
 21 Cu   -0.01077   -0.00318    0.04534
 22 Cu   -0.00233    0.00625    0.00144
 23 Cu    0.00106    0.03196   -0.04904
 24 Cu    0.00371    0.01224   -0.00185
 25 Cu    0.00790    0.00180    0.00670
 26 Cu    0.00023    0.00053    0.00863
 27 Cu   -0.00175    0.00191    0.02224
 28 Cu   -0.00284    0.00868    0.02134
 29 Cu   -0.00185    0.01429   -0.00193
 30 Cu    0.00140    0.00076    0.04491
 31 Cu   -0.00215    0.00013    0.04007
 32 Cu    0.00108    0.00718   -0.00680
 33 Cu    0.00856    0.01494    0.00209
 34 Cu    0.00474   -0.00658    0.00597
 35 Cu   -0.00662   -0.00414   -0.00357
 36 Cu   -0.00358    0.00125    0.00077
 37 Cu   -0.00401    0.00573    0.03398
 38 Cu    0.00244    0.00293    0.04772
 39 Cu   -0.00010    0.00145    0.04861
 40 Cu   -0.00095   -0.00734   -0.01739
 41 Cu    0.00853   -0.02487    0.01005
 42 Cu    0.01619   -0.00348    0.03768
 43 Cu   -0.01205    0.00613   -0.00755
 44 Cu   -0.00532    0.01818   -0.00094
 45 Cu   -0.00276    0.00212    0.03128
 46 Cu   -0.00358    0.00037   -0.01382
 47 Cu   -0.00105    0.00407    0.02456
 48 H    -0.05789    0.03587    0.02506
 49 H     0.03101    0.02333   -0.05417
 50 H    -0.09049    0.17677   -0.21307
 51 H    -0.15543    0.09520   -0.34185
 52 H     0.18788   -0.22756    0.96155
 53 H     0.05909   -0.01605   -0.00817
 54 H    -0.03213    0.00116   -0.01384
 55 H    -0.15829    0.17513   -0.25543
 56 H     0.22894   -0.52454    0.04283
 57 H    -0.00772   -0.01511   -0.00215
 58 H     0.01581   -0.02200   -0.01110
 59 H     0.00436    0.01469    0.01196
 60 H     0.01644   -0.02378    0.01324
 61 H     0.02667    0.06707   -0.02304
 62 H     0.00538    0.04394    0.00046
 63 H     0.02659    0.06841   -0.10945
 64 H     0.02474    0.02060   -0.00777
 65 O    -0.11230   -0.04034    0.06555
 66 O    -0.02402   -0.04122   -0.25169
 67 O     0.01727    0.04883    0.00453
 68 O    -0.08527    0.17295   -0.37638
 69 O    -0.01757   -0.02374    0.03206
 70 O     0.02797    0.11635    0.04248
 71 O     0.06131   -0.00556   -0.03619
 72 O    -0.05144    0.04074    0.03971

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.170751    1.484436   14.195028    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455496    3.708388   14.214633    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735001    1.481732   14.197856    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.010359    3.711309   14.220421    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.302068    4.442564   16.315358    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.017853    2.222482   16.316641    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.725808    4.445944   16.383422    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.453212    2.221960   16.313124    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733047    5.921111   14.223306    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020989    8.149069   14.200067    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302973    5.928188   14.205240    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588473    8.157234   14.193314    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593188    6.671499   16.297183    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305587    8.900399   16.297243    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018650    6.668123   16.314136    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299668    1.483918   14.196801    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589831    3.709219   14.201351    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164196    4.444783   16.311207    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.590206    2.218192   16.289212    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168087    5.928663   14.202117    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451933    8.146256   14.195810    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735559    8.896687   16.283299    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446809    6.669935   16.325397    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166047    8.898149   16.278748    ( 0.0000,  0.0000,  0.0000)
  48 H      0.201519    1.267838   20.051368    ( 0.0000,  0.0000,  0.0000)
  49 H      7.082781    2.130054   19.018165    ( 0.0000,  0.0000,  0.0000)
  50 H      5.806203    2.216477   20.746223    ( 0.0000,  0.0000,  0.0000)
  51 H      2.847318    4.249882   19.925470    ( 0.0000,  0.0000,  0.0000)
  52 H      3.761043    4.225198   18.552280    ( 0.0000,  0.0000,  0.0000)
  53 H      0.593625    3.584946   20.076496    ( 0.0000,  0.0000,  0.0000)
  54 H      1.009423    4.651322   19.003304    ( 0.0000,  0.0000,  0.0000)
  55 H      4.407066    1.407178   20.670282    ( 0.0000,  0.0000,  0.0000)
  56 H      4.352031    3.211755   20.228800    ( 0.0000,  0.0000,  0.0000)
  57 H      0.476528    5.921686   20.740851    ( 0.0000,  0.0000,  0.0000)
  58 H      6.808326    6.697493   20.963499    ( 0.0000,  0.0000,  0.0000)
  59 H      2.804248    8.832756   20.038477    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002549    8.944828   19.014544    ( 0.0000,  0.0000,  0.0000)
  61 H      0.668366    7.936747   20.411964    ( 0.0000,  0.0000,  0.0000)
  62 H      1.002699    8.589344   18.962411    ( 0.0000,  0.0000,  0.0000)
  63 H      4.706672    5.730770   20.424183    ( 0.0000,  0.0000,  0.0000)
  64 H      4.609596    7.304636   20.527655    ( 0.0000,  0.0000,  0.0000)
  65 O      7.342207    2.129715   19.981675    ( 0.0000,  0.0000,  0.0000)
  66 O      3.823604    4.213843   19.610426    ( 0.0000,  0.0000,  0.0000)
  67 O      1.104790    8.798107   19.931013    ( 0.0000,  0.0000,  0.0000)
  68 O      4.799962    2.333063   20.907218    ( 0.0000,  0.0000,  0.0000)
  69 O      0.104137    6.789606   21.068679    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827140    8.880949   19.993465    ( 0.0000,  0.0000,  0.0000)
  71 O      1.129508    4.442523   19.971924    ( 0.0000,  0.0000,  0.0000)
  72 O      5.137440    6.518184   20.843255    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:20:30  -3.81   +inf  -266.715824    3             
iter:   2  00:21:33  -4.29  -3.08  -266.707443    3             
iter:   3  00:22:36  -4.95  -3.20  -266.698847    3             
iter:   4  00:23:40  -5.15  -3.53  -266.697269    3             
iter:   5  00:24:43  -5.39  -3.79  -266.697211    2             
iter:   6  00:25:46  -5.89  -3.88  -266.696999    2             
iter:   7  00:26:49  -5.61  -4.13  -266.697002    3             
iter:   8  00:27:52  -6.65  -4.10  -266.696875    2             
iter:   9  00:28:55  -5.86  -4.12  -266.696856    2             
iter:  10  00:29:58  -7.42  -4.52  -266.696816    2             

Converged after 10 iterations.

Dipole moment: (24.115188, 12.511229, 0.074990) |e|*Ang

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

Kinetic:       -622.450408
Potential:     +466.705911
External:        +0.000000
XC:            -121.616809
Entropy (-ST):   -0.553862
Local:          +10.941420
--------------------------
Free energy:   -266.973747
Extrapolated:  -266.696816

Fermi level: -2.26520

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.51743    0.23142
  0   295     -2.47247    0.22206
  0   296     -2.45145    0.21640
  0   297     -2.30252    0.14806

  1   294     -2.56728    0.23838
  1   295     -2.54819    0.23607
  1   296     -2.50343    0.22887
  1   297     -2.39847    0.19782



Forces in eV/Ang:
  0 Cu    0.00203   -0.00122    0.03893
  1 Cu    0.00235    0.00103    0.04587
  2 Cu   -0.00219   -0.00182    0.04036
  3 Cu    0.00084    0.00341    0.04614
  4 Cu    0.00453    0.01247    0.01908
  5 Cu    0.00578   -0.00787   -0.01506
  6 Cu   -0.01153    0.01616    0.01426
  7 Cu   -0.00256   -0.00991   -0.00578
  8 Cu   -0.01154   -0.00469    0.00119
  9 Cu   -0.02630   -0.01653   -0.04598
 10 Cu    0.00072   -0.00623    0.00572
 11 Cu    0.03420   -0.02462   -0.05161
 12 Cu    0.00946   -0.00628    0.00695
 13 Cu    0.00626   -0.00990    0.02102
 14 Cu    0.01334   -0.00915   -0.26817
 15 Cu   -0.00738   -0.00217    0.00406
 16 Cu   -0.00086    0.00004    0.04531
 17 Cu    0.00229    0.00423    0.03605
 18 Cu   -0.00018    0.00098    0.04738
 19 Cu   -0.00109    0.00326    0.04519
 20 Cu   -0.00274   -0.01225   -0.01634
 21 Cu   -0.00934   -0.00161    0.03952
 22 Cu   -0.00287    0.00633    0.00002
 23 Cu    0.00085    0.03126   -0.05466
 24 Cu    0.00366    0.01337   -0.00338
 25 Cu    0.00743    0.00253    0.00421
 26 Cu   -0.00034   -0.00017    0.00728
 27 Cu    0.00206    0.00314    0.01434
 28 Cu   -0.00040    0.00601    0.01552
 29 Cu   -0.00448    0.01110   -0.01013
 30 Cu    0.00149    0.00069    0.04423
 31 Cu   -0.00212   -0.00011    0.03917
 32 Cu    0.00102    0.00686   -0.00790
 33 Cu    0.00710    0.01375   -0.00237
 34 Cu    0.00658   -0.00766    0.00261
 35 Cu   -0.00418   -0.00448   -0.00576
 36 Cu   -0.00049    0.00004   -0.00765
 37 Cu   -0.00189    0.00456    0.02576
 38 Cu    0.00237    0.00282    0.04683
 39 Cu   -0.00009    0.00161    0.04752
 40 Cu   -0.00121   -0.00696   -0.01933
 41 Cu    0.00856   -0.02311    0.00596
 42 Cu    0.01521   -0.00278    0.03159
 43 Cu   -0.01103    0.00660   -0.00620
 44 Cu   -0.00523    0.01833   -0.00086
 45 Cu   -0.00515    0.00002    0.02232
 46 Cu   -0.00200    0.00141   -0.02016
 47 Cu   -0.00079    0.00086    0.01707
 48 H    -0.05356    0.03198    0.02420
 49 H     0.03414    0.02537   -0.03308
 50 H    -0.07443    0.18923   -0.23663
 51 H    -0.10606    0.07934   -0.30132
 52 H     0.22834   -0.23153    1.12397
 53 H     0.05866   -0.01772   -0.00938
 54 H    -0.03884    0.00643   -0.03075
 55 H    -0.17457    0.17472   -0.27959
 56 H     0.21406   -0.54148   -0.00916
 57 H    -0.00993   -0.00700    0.00011
 58 H     0.02136   -0.02040   -0.01130
 59 H    -0.00283    0.01170    0.01284
 60 H     0.01727   -0.02504    0.00662
 61 H     0.02483    0.06405   -0.02103
 62 H     0.00462    0.04354   -0.00412
 63 H     0.03355    0.08399   -0.09787
 64 H     0.01868    0.03147   -0.01223
 65 O    -0.10804   -0.04103    0.04709
 66 O    -0.09690   -0.01767   -0.48769
 67 O     0.01996    0.04896    0.00887
 68 O    -0.09288    0.19032   -0.27450
 69 O    -0.01527   -0.03128    0.02797
 70 O     0.03148    0.12014    0.05164
 71 O     0.05359   -0.00367   -0.02007
 72 O    -0.05554    0.00371    0.03223

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.170450    1.484450   14.195085    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453881    3.707380   14.211917    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735118    1.481596   14.198142    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012453    3.709991   14.216925    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.303081    4.442327   16.316259    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018339    2.221438   16.318078    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728355    4.444152   16.361977    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452793    2.221333   16.313489    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733179    5.922821   14.220620    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021127    8.149354   14.199816    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303190    5.928192   14.205575    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588547    8.157348   14.193380    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592794    6.671773   16.297449    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305430    8.900928   16.296965    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019148    6.669364   16.313794    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299629    1.483655   14.197124    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589405    3.709107   14.201300    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164104    4.445027   16.310350    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.590013    2.218314   16.289485    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167587    5.928889   14.201415    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451710    8.146884   14.195486    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735583    8.896743   16.283422    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446595    6.669825   16.324059    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165935    8.898495   16.278749    ( 0.0000,  0.0000,  0.0000)
  48 H      0.203167    1.269621   20.051362    ( 0.0000,  0.0000,  0.0000)
  49 H      7.084325    2.130504   19.017201    ( 0.0000,  0.0000,  0.0000)
  50 H      5.808445    2.212295   20.746069    ( 0.0000,  0.0000,  0.0000)
  51 H      2.839872    4.254659   19.919379    ( 0.0000,  0.0000,  0.0000)
  52 H      3.760306    4.225987   18.550961    ( 0.0000,  0.0000,  0.0000)
  53 H      0.596594    3.584041   20.076104    ( 0.0000,  0.0000,  0.0000)
  54 H      1.009564    4.651419   19.002951    ( 0.0000,  0.0000,  0.0000)
  55 H      4.408723    1.403108   20.667934    ( 0.0000,  0.0000,  0.0000)
  56 H      4.351616    3.214979   20.233118    ( 0.0000,  0.0000,  0.0000)
  57 H      0.476746    5.921516   20.741601    ( 0.0000,  0.0000,  0.0000)
  58 H      6.808364    6.697503   20.963749    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803591    8.831772   20.037927    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001721    8.943722   19.013843    ( 0.0000,  0.0000,  0.0000)
  61 H      0.668654    7.937779   20.412219    ( 0.0000,  0.0000,  0.0000)
  62 H      1.002112    8.590369   18.962972    ( 0.0000,  0.0000,  0.0000)
  63 H      4.707558    5.733282   20.425258    ( 0.0000,  0.0000,  0.0000)
  64 H      4.610484    7.306776   20.527918    ( 0.0000,  0.0000,  0.0000)
  65 O      7.343996    2.130644   19.981393    ( 0.0000,  0.0000,  0.0000)
  66 O      3.821432    4.216764   19.613946    ( 0.0000,  0.0000,  0.0000)
  67 O      1.104733    8.799240   19.931407    ( 0.0000,  0.0000,  0.0000)
  68 O      4.802734    2.328431   20.900743    ( 0.0000,  0.0000,  0.0000)
  69 O      0.104237    6.789565   21.068873    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826608    8.877878   19.992626    ( 0.0000,  0.0000,  0.0000)
  71 O      1.131150    4.442778   19.971067    ( 0.0000,  0.0000,  0.0000)
  72 O      5.138625    6.521041   20.843760    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:31:40  -3.80   +inf  -266.709550    3             
iter:   2  00:32:43  -4.84  -3.24  -266.702198    3             
iter:   3  00:33:46  -5.04  -3.40  -266.700485    3             
iter:   4  00:34:49  -5.29  -3.52  -266.699121    3             
iter:   5  00:35:52  -5.41  -3.75  -266.698951    2             
iter:   6  00:36:56  -5.88  -3.92  -266.698757    3             
iter:   7  00:37:59  -5.65  -4.12  -266.698829    3             
iter:   8  00:39:02  -6.81  -4.14  -266.698716    2             
iter:   9  00:40:05  -5.73  -4.16  -266.698688    2             
iter:  10  00:41:08  -7.00  -4.46  -266.698611    2             
iter:  11  00:42:11  -7.38  -4.52  -266.698640    2             
iter:  12  00:43:14  -7.64  -4.86  -266.698641    2             

Converged after 12 iterations.

Dipole moment: (24.191867, 12.724604, 0.073958) |e|*Ang

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

Kinetic:       -622.578369
Potential:     +466.829248
External:        +0.000000
XC:            -121.618172
Entropy (-ST):   -0.553752
Local:          +10.945528
--------------------------
Free energy:   -266.975517
Extrapolated:  -266.698641

Fermi level: -2.26581

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.51766    0.23136
  0   295     -2.47258    0.22193
  0   296     -2.45159    0.21626
  0   297     -2.30306    0.14802

  1   294     -2.56765    0.23835
  1   295     -2.54957    0.23617
  1   296     -2.50377    0.22881
  1   297     -2.39869    0.19766



Forces in eV/Ang:
  0 Cu    0.00205   -0.00137    0.03863
  1 Cu    0.00205    0.00167    0.04582
  2 Cu   -0.00195   -0.00207    0.04015
  3 Cu    0.00120    0.00403    0.04579
  4 Cu    0.00453    0.01102    0.01503
  5 Cu    0.00601   -0.00663   -0.01460
  6 Cu   -0.00974    0.01445    0.01012
  7 Cu   -0.00253   -0.00889   -0.00493
  8 Cu   -0.01193   -0.00530    0.00215
  9 Cu   -0.02031   -0.01362   -0.04405
 10 Cu    0.00073   -0.00270    0.00833
 11 Cu    0.02849   -0.02177   -0.04412
 12 Cu    0.00610   -0.00662    0.00495
 13 Cu    0.00584   -0.00548    0.01804
 14 Cu    0.00538   -0.00392   -0.19195
 15 Cu   -0.00482    0.00165    0.00417
 16 Cu   -0.00127    0.00015    0.04515
 17 Cu    0.00224    0.00387    0.03576
 18 Cu   -0.00018    0.00116    0.04686
 19 Cu   -0.00143    0.00275    0.04483
 20 Cu   -0.00306   -0.01296   -0.01536
 21 Cu   -0.00792   -0.00076    0.03528
 22 Cu   -0.00379    0.00554   -0.00034
 23 Cu    0.00142    0.02563   -0.05405
 24 Cu    0.00340    0.01402   -0.00174
 25 Cu    0.00349    0.00123    0.00546
 26 Cu   -0.00168   -0.00014    0.00802
 27 Cu    0.00372    0.00245    0.02098
 28 Cu    0.00047    0.00426    0.02568
 29 Cu   -0.00703    0.00470   -0.00891
 30 Cu    0.00123    0.00046    0.04401
 31 Cu   -0.00221    0.00039    0.03886
 32 Cu    0.00061    0.00691   -0.00706
 33 Cu    0.00523    0.01294   -0.00569
 34 Cu    0.00749   -0.00794    0.00240
 35 Cu   -0.00234   -0.00517   -0.00532
 36 Cu    0.00364   -0.00266   -0.00361
 37 Cu   -0.00130    0.00493    0.03501
 38 Cu    0.00278    0.00292    0.04647
 39 Cu    0.00030    0.00106    0.04697
 40 Cu   -0.00099   -0.00688   -0.01986
 41 Cu    0.00864   -0.02140    0.00281
 42 Cu    0.01463   -0.00231    0.02695
 43 Cu   -0.00720    0.00494   -0.00207
 44 Cu   -0.00414    0.01777    0.00104
 45 Cu   -0.00538    0.00011    0.03053
 46 Cu    0.00188   -0.00015   -0.01766
 47 Cu   -0.00097   -0.00062    0.02526
 48 H    -0.04297    0.01450    0.02477
 49 H     0.03951    0.02590   -0.00499
 50 H    -0.04064    0.19491   -0.25949
 51 H    -0.04347    0.05921   -0.26580
 52 H     0.26058   -0.23369    1.25316
 53 H     0.05803   -0.01494   -0.01038
 54 H    -0.04726    0.01151   -0.04688
 55 H    -0.18762    0.16231   -0.29923
 56 H     0.20132   -0.55737   -0.04891
 57 H    -0.01110   -0.00087    0.00096
 58 H     0.01841   -0.01838   -0.01187
 59 H    -0.00165    0.00964    0.01388
 60 H     0.01843   -0.02650    0.00425
 61 H     0.02509    0.06470   -0.02053
 62 H     0.00478    0.04331   -0.00831
 63 H     0.03346    0.08521   -0.09403
 64 H     0.01037    0.04486   -0.01784
 65 O    -0.11224   -0.02407    0.01881
 66 O    -0.14697   -0.01968   -0.64497
 67 O     0.02090    0.04232    0.01130
 68 O    -0.13423    0.25342   -0.21839
 69 O    -0.00696   -0.03406    0.02681
 70 O     0.02918    0.12967    0.05188
 71 O     0.04635   -0.01167   -0.01032
 72 O    -0.04987   -0.01922    0.03323

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.170074    1.484418   14.195107    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.452093    3.706240   14.208429    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735240    1.481520   14.198493    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.014864    3.708460   14.212731    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304441    4.442051   16.316916    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.019033    2.220165   16.319324    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730886    4.442121   16.340812    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452305    2.220632   16.313691    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733361    5.924730   14.217161    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021292    8.149726   14.199454    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303352    5.928174   14.205946    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588597    8.157469   14.193403    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592495    6.672151   16.297700    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305335    8.901474   16.296708    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019685    6.670746   16.313199    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299642    1.483305   14.197394    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588990    3.708961   14.201197    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164150    4.445236   16.309141    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.589864    2.218433   16.289792    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167088    5.929138   14.200690    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451463    8.147630   14.195113    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735529    8.896736   16.283513    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446439    6.669740   16.322285    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165825    8.898781   16.278746    ( 0.0000,  0.0000,  0.0000)
  48 H      0.205981    1.271419   20.051111    ( 0.0000,  0.0000,  0.0000)
  49 H      7.086147    2.130995   19.016946    ( 0.0000,  0.0000,  0.0000)
  50 H      5.811558    2.207819   20.745818    ( 0.0000,  0.0000,  0.0000)
  51 H      2.832760    4.260494   19.913696    ( 0.0000,  0.0000,  0.0000)
  52 H      3.759971    4.227034   18.549842    ( 0.0000,  0.0000,  0.0000)
  53 H      0.599943    3.582863   20.075599    ( 0.0000,  0.0000,  0.0000)
  54 H      1.009667    4.651716   19.002414    ( 0.0000,  0.0000,  0.0000)
  55 H      4.410495    1.398850   20.665119    ( 0.0000,  0.0000,  0.0000)
  56 H      4.350765    3.218077   20.235107    ( 0.0000,  0.0000,  0.0000)
  57 H      0.476867    5.921521   20.742592    ( 0.0000,  0.0000,  0.0000)
  58 H      6.808585    6.697577   20.964005    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802606    8.829923   20.037334    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000724    8.942110   19.013038    ( 0.0000,  0.0000,  0.0000)
  61 H      0.668707    7.938524   20.412726    ( 0.0000,  0.0000,  0.0000)
  62 H      1.001247    8.591234   18.963589    ( 0.0000,  0.0000,  0.0000)
  63 H      4.708556    5.736291   20.427047    ( 0.0000,  0.0000,  0.0000)
  64 H      4.611614    7.309309   20.528179    ( 0.0000,  0.0000,  0.0000)
  65 O      7.346776    2.131394   19.980968    ( 0.0000,  0.0000,  0.0000)
  66 O      3.817673    4.221047   19.613215    ( 0.0000,  0.0000,  0.0000)
  67 O      1.104843    8.800150   19.931897    ( 0.0000,  0.0000,  0.0000)
  68 O      4.806189    2.323328   20.896642    ( 0.0000,  0.0000,  0.0000)
  69 O      0.104393    6.789529   21.069201    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826061    8.873860   19.991806    ( 0.0000,  0.0000,  0.0000)
  71 O      1.132210    4.443451   19.970563    ( 0.0000,  0.0000,  0.0000)
  72 O      5.140012    6.523705   20.844401    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:44:55  -3.76   +inf  -266.721525    4             
iter:   2  00:45:58  -4.22  -3.04  -266.710497    3             
iter:   3  00:47:01  -4.89  -3.18  -266.700909    3             
iter:   4  00:48:04  -5.26  -3.49  -266.699435    3             
iter:   5  00:49:07  -5.33  -3.77  -266.699592    3             
iter:   6  00:50:10  -6.18  -3.85  -266.699378    3             
iter:   7  00:51:14  -5.58  -4.04  -266.699216    3             
iter:   8  00:52:17  -6.84  -4.17  -266.699131    2             
iter:   9  00:53:20  -5.93  -4.19  -266.699149    2             
iter:  10  00:54:23  -7.18  -4.57  -266.699106    2             
iter:  11  00:55:27  -7.15  -4.61  -266.699151    2             
iter:  12  00:56:30  -8.12  -4.79  -266.699134    2             

Converged after 12 iterations.

Dipole moment: (24.289115, 13.061175, 0.076153) |e|*Ang

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

Kinetic:       -622.531875
Potential:     +466.798250
External:        +0.000000
XC:            -121.638126
Entropy (-ST):   -0.553670
Local:          +10.949452
--------------------------
Free energy:   -266.975969
Extrapolated:  -266.699134

Fermi level: -2.26387

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.51534    0.23129
  0   295     -2.47043    0.22188
  0   296     -2.44926    0.21615
  0   297     -2.30113    0.14802

  1   294     -2.56548    0.23832
  1   295     -2.54835    0.23626
  1   296     -2.50160    0.22877
  1   297     -2.39640    0.19752



Forces in eV/Ang:
  0 Cu    0.00192   -0.00121    0.03858
  1 Cu    0.00213    0.00134    0.04553
  2 Cu   -0.00200   -0.00199    0.04025
  3 Cu    0.00103    0.00374    0.04545
  4 Cu    0.00398    0.00793    0.00762
  5 Cu    0.00567   -0.00564   -0.01508
  6 Cu   -0.00621    0.01135    0.00317
  7 Cu   -0.00243   -0.00831   -0.00549
  8 Cu   -0.01243   -0.00710    0.00152
  9 Cu   -0.01596   -0.01074   -0.04101
 10 Cu   -0.00034   -0.00172    0.00769
 11 Cu    0.02307   -0.01845   -0.03651
 12 Cu    0.00059   -0.00569   -0.00016
 13 Cu    0.00363    0.00121    0.01125
 14 Cu   -0.00330    0.00472   -0.12174
 15 Cu   -0.00250    0.00678    0.00035
 16 Cu   -0.00107   -0.00005    0.04498
 17 Cu    0.00231    0.00426    0.03591
 18 Cu   -0.00030    0.00112    0.04622
 19 Cu   -0.00141    0.00307    0.04455
 20 Cu   -0.00243   -0.01317   -0.01526
 21 Cu   -0.00543    0.00107    0.02809
 22 Cu   -0.00431    0.00560   -0.00113
 23 Cu    0.00084    0.02149   -0.05189
 24 Cu    0.00320    0.01497   -0.00155
 25 Cu    0.00267    0.00168    0.00433
 26 Cu   -0.00191   -0.00108    0.00767
 27 Cu    0.00696    0.00140    0.02123
 28 Cu    0.00262    0.00094    0.02790
 29 Cu   -0.01128   -0.00406   -0.01101
 30 Cu    0.00141    0.00051    0.04401
 31 Cu   -0.00215   -0.00000    0.03877
 32 Cu    0.00064    0.00640   -0.00773
 33 Cu    0.00235    0.01082   -0.01131
 34 Cu    0.00993   -0.00926   -0.00008
 35 Cu    0.00078   -0.00562   -0.00698
 36 Cu    0.00949   -0.00408   -0.00292
 37 Cu    0.00128    0.00484    0.03587
 38 Cu    0.00271    0.00272    0.04633
 39 Cu    0.00022    0.00137    0.04666
 40 Cu   -0.00137   -0.00612   -0.02100
 41 Cu    0.00834   -0.01800   -0.00226
 42 Cu    0.01252   -0.00102    0.01955
 43 Cu   -0.00517    0.00484    0.00034
 44 Cu   -0.00422    0.01741    0.00154
 45 Cu   -0.00687   -0.00114    0.03134
 46 Cu    0.00572   -0.00318   -0.01741
 47 Cu   -0.00081   -0.00312    0.02607
 48 H    -0.03208   -0.00688    0.02552
 49 H     0.04024    0.02553   -0.00237
 50 H    -0.02001    0.19861   -0.27646
 51 H    -0.00074    0.04253   -0.25227
 52 H     0.26711   -0.23229    1.28305
 53 H     0.05662   -0.01014   -0.01084
 54 H    -0.05405    0.01379   -0.04802
 55 H    -0.18932    0.15884   -0.30731
 56 H     0.20236   -0.58017   -0.06507
 57 H    -0.00839   -0.00381   -0.00191
 58 H     0.01225   -0.01696   -0.01212
 59 H     0.00670    0.00812    0.01516
 60 H     0.01899   -0.02945    0.00516
 61 H     0.02777    0.06789   -0.02127
 62 H     0.00582    0.04341   -0.01058
 63 H     0.02282    0.06585   -0.10370
 64 H     0.01053    0.04399   -0.01824
 65 O    -0.11530   -0.00335    0.02120
 66 O    -0.13909   -0.06271   -0.64500
 67 O     0.02030    0.02980    0.01416
 68 O    -0.19417    0.33896   -0.21892
 69 O     0.00027   -0.02580    0.02806
 70 O     0.01997    0.14705    0.04950
 71 O     0.03928   -0.01652   -0.01597
 72 O    -0.04332   -0.00462    0.04078

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.169600    1.484296   14.195067    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450207    3.705004   14.204070    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735348    1.481533   14.198899    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017541    3.706746   14.207840    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.306118    4.441741   16.317164    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.019944    2.218742   16.320199    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733175    4.439904   16.322184    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451789    2.219942   16.313628    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733602    5.926771   14.212832    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021491    8.150222   14.198948    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303436    5.928139   14.206330    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588611    8.157583   14.193357    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592378    6.672641   16.297924    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305360    8.901980   16.296503    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020193    6.672128   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     6.299766    1.482823   14.197543    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588656    3.708764   14.200989    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164495    4.445376   16.307529    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.589825    2.218542   16.290146    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166631    5.929411   14.199962    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451184    8.148508   14.194677    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735358    8.896625   16.283572    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446436    6.669617   16.319991    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165724    8.898951   16.278741    ( 0.0000,  0.0000,  0.0000)
  48 H      0.210465    1.272779   20.050588    ( 0.0000,  0.0000,  0.0000)
  49 H      7.088286    2.131463   19.017727    ( 0.0000,  0.0000,  0.0000)
  50 H      5.816023    2.203101   20.745507    ( 0.0000,  0.0000,  0.0000)
  51 H      2.827262    4.267381   19.908407    ( 0.0000,  0.0000,  0.0000)
  52 H      3.759990    4.228369   18.549003    ( 0.0000,  0.0000,  0.0000)
  53 H      0.603642    3.581462   20.074999    ( 0.0000,  0.0000,  0.0000)
  54 H      1.009611    4.652323   19.001707    ( 0.0000,  0.0000,  0.0000)
  55 H      4.412418    1.394496   20.661975    ( 0.0000,  0.0000,  0.0000)
  56 H      4.349183    3.220701   20.234116    ( 0.0000,  0.0000,  0.0000)
  57 H      0.476873    5.921691   20.743855    ( 0.0000,  0.0000,  0.0000)
  58 H      6.808869    6.697749   20.964271    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801397    8.826814   20.036762    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999585    8.939735   19.012231    ( 0.0000,  0.0000,  0.0000)
  61 H      0.668465    7.938848   20.413559    ( 0.0000,  0.0000,  0.0000)
  62 H      1.000040    8.591730   18.964224    ( 0.0000,  0.0000,  0.0000)
  63 H      4.709503    5.739432   20.429451    ( 0.0000,  0.0000,  0.0000)
  64 H      4.613094    7.312214   20.528444    ( 0.0000,  0.0000,  0.0000)
  65 O      7.350706    2.132169   19.980519    ( 0.0000,  0.0000,  0.0000)
  66 O      3.812537    4.225974   19.607178    ( 0.0000,  0.0000,  0.0000)
  67 O      1.105166    8.800390   19.932531    ( 0.0000,  0.0000,  0.0000)
  68 O      4.809359    2.319398   20.895579    ( 0.0000,  0.0000,  0.0000)
  69 O      0.104672    6.789645   21.069751    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825362    8.868990   19.991070    ( 0.0000,  0.0000,  0.0000)
  71 O      1.132425    4.444529   19.970444    ( 0.0000,  0.0000,  0.0000)
  72 O      5.141684    6.526245   20.845389    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:58:38  -3.71   +inf  -266.728216    4             
iter:   2  00:59:41  -4.11  -2.97  -266.715048    3             
iter:   3  01:00:44  -4.82  -3.11  -266.701762    3             
iter:   4  01:01:47  -5.18  -3.45  -266.700216    3             
iter:   5  01:02:50  -5.22  -3.71  -266.700268    3             
iter:   6  01:03:53  -5.90  -3.79  -266.699996    3             
iter:   7  01:04:56  -5.53  -3.97  -266.699678    3             
iter:   8  01:05:59  -6.66  -4.16  -266.699635    2             
iter:   9  01:07:03  -5.96  -4.13  -266.699664    2             
iter:  10  01:08:06  -7.31  -4.49  -266.699617    2             
iter:  11  01:09:09  -7.07  -4.52  -266.699665    2             
iter:  12  01:10:12  -7.50  -4.69  -266.699638    2             

Converged after 12 iterations.

Dipole moment: (24.402302, 13.554039, 0.080743) |e|*Ang

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

Kinetic:       -622.499543
Potential:     +466.769953
External:        +0.000000
XC:            -121.646416
Entropy (-ST):   -0.553573
Local:          +10.953155
--------------------------
Free energy:   -266.976425
Extrapolated:  -266.699638

Fermi level: -2.26006

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.51102    0.23120
  0   295     -2.46663    0.22188
  0   296     -2.44519    0.21607
  0   297     -2.29742    0.14808

  1   294     -2.56152    0.23831
  1   295     -2.54530    0.23636
  1   296     -2.49766    0.22874
  1   297     -2.39221    0.19736



Forces in eV/Ang:
  0 Cu    0.00191   -0.00129    0.03768
  1 Cu    0.00209    0.00139    0.04437
  2 Cu   -0.00187   -0.00213    0.03933
  3 Cu    0.00111    0.00383    0.04423
  4 Cu    0.00389    0.00496   -0.00153
  5 Cu    0.00573   -0.00435   -0.01611
  6 Cu   -0.00252    0.00825   -0.00521
  7 Cu   -0.00255   -0.00732   -0.00662
  8 Cu   -0.01243   -0.00840    0.00141
  9 Cu   -0.00815   -0.00607   -0.03115
 10 Cu   -0.00095   -0.00036    0.00690
 11 Cu    0.01398   -0.01292   -0.02271
 12 Cu   -0.00702   -0.00529   -0.00678
 13 Cu    0.00077    0.00863    0.00304
 14 Cu   -0.00966    0.01463   -0.07323
 15 Cu    0.00046    0.01110   -0.00538
 16 Cu   -0.00111   -0.00005    0.04389
 17 Cu    0.00227    0.00422    0.03506
 18 Cu   -0.00031    0.00134    0.04474
 19 Cu   -0.00158    0.00302    0.04336
 20 Cu   -0.00230   -0.01380   -0.01591
 21 Cu   -0.00279    0.00270    0.01907
 22 Cu   -0.00505    0.00535   -0.00242
 23 Cu    0.00023    0.01370   -0.04305
 24 Cu    0.00253    0.01572   -0.00017
 25 Cu    0.00169    0.00172    0.00283
 26 Cu   -0.00229   -0.00226    0.00806
 27 Cu    0.00933   -0.00034    0.02040
 28 Cu    0.00389   -0.00223    0.02944
 29 Cu   -0.01529   -0.01329   -0.01443
 30 Cu    0.00127    0.00035    0.04308
 31 Cu   -0.00221   -0.00001    0.03781
 32 Cu    0.00051    0.00592   -0.00935
 33 Cu   -0.00097    0.00867   -0.01867
 34 Cu    0.01192   -0.00986   -0.00170
 35 Cu    0.00366   -0.00629   -0.00875
 36 Cu    0.01391   -0.00589   -0.00331
 37 Cu    0.00347    0.00415    0.03580
 38 Cu    0.00276    0.00274    0.04517
 39 Cu    0.00042    0.00131    0.04542
 40 Cu   -0.00141   -0.00574   -0.02287
 41 Cu    0.00816   -0.01427   -0.00903
 42 Cu    0.01047    0.00038    0.01003
 43 Cu   -0.00272    0.00410    0.00214
 44 Cu   -0.00354    0.01653    0.00201
 45 Cu   -0.00695   -0.00117    0.03163
 46 Cu    0.00969   -0.00573   -0.01780
 47 Cu   -0.00064   -0.00460    0.02665
 48 H    -0.03115   -0.01679    0.02560
 49 H     0.03457    0.02483   -0.03236
 50 H    -0.06019    0.21406   -0.28083
 51 H     0.00206    0.03131   -0.25959
 52 H     0.24701   -0.22868    1.18660
 53 H     0.05201   -0.00661   -0.01097
 54 H    -0.05911    0.01178   -0.03197
 55 H    -0.17459    0.19547   -0.29597
 56 H     0.22154   -0.60912   -0.05880
 57 H    -0.00275   -0.01278   -0.00711
 58 H     0.00934   -0.01509   -0.01108
 59 H     0.01531    0.00788    0.01677
 60 H     0.01904   -0.03374    0.00764
 61 H     0.03018    0.06861   -0.02128
 62 H     0.00745    0.04390   -0.00923
 63 H     0.01329    0.04533   -0.11641
 64 H     0.01863    0.03032   -0.01378
 65 O    -0.10293    0.00100    0.05784
 66 O    -0.05613   -0.12309   -0.47615
 67 O     0.01798    0.02208    0.01091
 68 O    -0.21608    0.37495   -0.28288
 69 O     0.00042   -0.01415    0.03120
 70 O     0.01792    0.16783    0.04497
 71 O     0.04305   -0.01623   -0.03719
 72 O    -0.04578    0.02042    0.04276

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.169012    1.484047   14.194962    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448407    3.703768   14.199006    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735433    1.481661   14.199351    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020291    3.704956   14.202523    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307945    4.441393   16.316838    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.021028    2.217335   16.320530    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735011    4.437659   16.308060    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451320    2.219374   16.313188    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733901    5.928756   14.207779    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021718    8.150882   14.198311    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303424    5.928089   14.206696    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588583    8.157666   14.193249    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592513    6.673216   16.298120    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305548    8.902379   16.296411    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020570    6.673288   16.310841    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300062    1.482176   14.197522    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588479    3.708494   14.200625    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165292    4.445400   16.305517    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.589955    2.218626   16.290589    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166263    5.929697   14.199253    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450879    8.149525   14.194185    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735063    8.896402   16.283641    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446701    6.669374   16.317141    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165644    8.898970   16.278770    ( 0.0000,  0.0000,  0.0000)
  48 H      0.216656    1.273396   20.049861    ( 0.0000,  0.0000,  0.0000)
  49 H      7.090658    2.131853   19.019147    ( 0.0000,  0.0000,  0.0000)
  50 H      5.820923    2.198805   20.745059    ( 0.0000,  0.0000,  0.0000)
  51 H      2.823966    4.275161   19.902598    ( 0.0000,  0.0000,  0.0000)
  52 H      3.760084    4.229647   18.547770    ( 0.0000,  0.0000,  0.0000)
  53 H      0.607621    3.579930   20.074350    ( 0.0000,  0.0000,  0.0000)
  54 H      1.009194    4.653257   19.001141    ( 0.0000,  0.0000,  0.0000)
  55 H      4.414534    1.391245   20.658693    ( 0.0000,  0.0000,  0.0000)
  56 H      4.347140    3.221637   20.230230    ( 0.0000,  0.0000,  0.0000)
  57 H      0.476800    5.921846   20.745336    ( 0.0000,  0.0000,  0.0000)
  58 H      6.809095    6.698011   20.964564    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800178    8.822229   20.036336    ( 0.0000,  0.0000,  0.0000)
  60 H      3.998403    8.936352   19.011613    ( 0.0000,  0.0000,  0.0000)
  61 H      0.667950    7.938714   20.414726    ( 0.0000,  0.0000,  0.0000)
  62 H      0.998496    8.591712   18.964873    ( 0.0000,  0.0000,  0.0000)
  63 H      4.710258    5.742254   20.431946    ( 0.0000,  0.0000,  0.0000)
  64 H      4.615141    7.315201   20.528786    ( 0.0000,  0.0000,  0.0000)
  65 O      7.355884    2.132936   19.980881    ( 0.0000,  0.0000,  0.0000)
  66 O      3.807937    4.230060   19.598019    ( 0.0000,  0.0000,  0.0000)
  67 O      1.105719    8.799639   19.933242    ( 0.0000,  0.0000,  0.0000)
  68 O      4.811500    2.318043   20.896351    ( 0.0000,  0.0000,  0.0000)
  69 O      0.104994    6.790084   21.070655    ( 0.0000,  0.0000,  0.0000)
  70 O      3.824524    8.863855   19.990526    ( 0.0000,  0.0000,  0.0000)
  71 O      1.131955    4.445959   19.970326    ( 0.0000,  0.0000,  0.0000)
  72 O      5.143454    6.528944   20.846878    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:11:52  -3.69   +inf  -266.731792    4             
iter:   2  01:12:55  -4.06  -2.94  -266.716517    3             
iter:   3  01:13:58  -4.78  -3.08  -266.701561    3             
iter:   4  01:15:02  -5.10  -3.42  -266.699778    3             
iter:   5  01:16:05  -5.20  -3.68  -266.699425    3             
iter:   6  01:17:08  -5.74  -3.78  -266.699145    3             
iter:   7  01:18:11  -5.43  -3.97  -266.698890    3             
iter:   8  01:19:14  -6.69  -4.04  -266.698824    2             
iter:   9  01:20:17  -5.89  -4.06  -266.698865    3             
iter:  10  01:21:20  -6.99  -4.45  -266.698796    2             
iter:  11  01:22:23  -6.94  -4.47  -266.698866    2             
iter:  12  01:23:26  -7.29  -4.59  -266.698824    2             
iter:  13  01:24:29  -8.11  -4.82  -266.698838    2             

Converged after 13 iterations.

Dipole moment: (24.534136, 14.183081, 0.083812) |e|*Ang

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

Kinetic:       -622.412568
Potential:     +466.675636
External:        +0.000000
XC:            -121.644444
Entropy (-ST):   -0.553403
Local:          +10.959239
--------------------------
Free energy:   -266.975540
Extrapolated:  -266.698838

Fermi level: -2.25658

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.50688    0.23109
  0   295     -2.46328    0.22191
  0   296     -2.44152    0.21602
  0   297     -2.29407    0.14816

  1   294     -2.55798    0.23830
  1   295     -2.54262    0.23646
  1   296     -2.49412    0.22873
  1   297     -2.38851    0.19727



Forces in eV/Ang:
  0 Cu    0.00189   -0.00120    0.03906
  1 Cu    0.00217    0.00119    0.04509
  2 Cu   -0.00183   -0.00209    0.04065
  3 Cu    0.00100    0.00370    0.04500
  4 Cu    0.00386    0.00080   -0.01108
  5 Cu    0.00561   -0.00332   -0.01626
  6 Cu    0.00212    0.00441   -0.01376
  7 Cu   -0.00269   -0.00661   -0.00708
  8 Cu   -0.01159   -0.00947    0.00194
  9 Cu    0.00092   -0.00072   -0.01426
 10 Cu   -0.00154   -0.00046    0.00611
 11 Cu    0.00323   -0.00607   -0.00316
 12 Cu   -0.01441   -0.00440   -0.00896
 13 Cu   -0.00256    0.01546   -0.00100
 14 Cu   -0.01211    0.02454   -0.04856
 15 Cu    0.00359    0.01409   -0.00749
 16 Cu   -0.00084   -0.00012    0.04464
 17 Cu    0.00227    0.00425    0.03648
 18 Cu   -0.00035    0.00138    0.04483
 19 Cu   -0.00150    0.00318    0.04414
 20 Cu   -0.00159   -0.01407   -0.01559
 21 Cu    0.00087    0.00464    0.00987
 22 Cu   -0.00573    0.00571   -0.00278
 23 Cu   -0.00048    0.00443   -0.02683
 24 Cu    0.00158    0.01587    0.00247
 25 Cu    0.00256    0.00234    0.00191
 26 Cu   -0.00214   -0.00416    0.00888
 27 Cu    0.01078   -0.00361    0.02201
 28 Cu    0.00388   -0.00550    0.03334
 29 Cu   -0.01811   -0.02154   -0.01396
 30 Cu    0.00126    0.00037    0.04433
 31 Cu   -0.00220   -0.00005    0.03908
 32 Cu    0.00058    0.00500   -0.01053
 33 Cu   -0.00502    0.00553   -0.02623
 34 Cu    0.01338   -0.01005   -0.00204
 35 Cu    0.00621   -0.00651   -0.00881
 36 Cu    0.01594   -0.00675   -0.00043
 37 Cu    0.00526    0.00391    0.03861
 38 Cu    0.00253    0.00267    0.04586
 39 Cu    0.00033    0.00146    0.04613
 40 Cu   -0.00198   -0.00488   -0.02355
 41 Cu    0.00789   -0.00924   -0.01544
 42 Cu    0.00735    0.00226    0.00021
 43 Cu   -0.00171    0.00385    0.00401
 44 Cu   -0.00289    0.01529    0.00298
 45 Cu   -0.00600   -0.00073    0.03432
 46 Cu    0.01285   -0.00794   -0.01395
 47 Cu    0.00022   -0.00570    0.02994
 48 H    -0.04427   -0.01275    0.02744
 49 H     0.03399    0.02474   -0.04721
 50 H    -0.15342    0.24887   -0.27359
 51 H    -0.01387    0.01706   -0.27141
 52 H     0.21802   -0.22570    1.01443
 53 H     0.04443   -0.00214   -0.01100
 54 H    -0.06467    0.00968   -0.02080
 55 H    -0.15570    0.26570   -0.26683
 56 H     0.25295   -0.63249   -0.03487
 57 H     0.00061   -0.01343   -0.01008
 58 H     0.01091   -0.01187   -0.00849
 59 H     0.02138    0.01231    0.01879
 60 H     0.01918   -0.03666    0.00893
 61 H     0.03042    0.06292   -0.01998
 62 H     0.01021    0.04275   -0.00673
 63 H     0.01870    0.04875   -0.11861
 64 H     0.02108    0.02058   -0.01147
 65 O    -0.09302   -0.01793    0.07461
 66 O     0.03187   -0.17829   -0.21840
 67 O     0.01698    0.02287    0.00200
 68 O    -0.19108    0.33794   -0.38225
 69 O    -0.00247   -0.01478    0.02801
 70 O     0.02455    0.19624    0.04116
 71 O     0.05405   -0.01243   -0.05172
 72 O    -0.05918    0.01469    0.03202

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168298    1.483617   14.194812    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446981    3.702678   14.193617    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735478    1.481908   14.199854    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022816    3.703259   14.197297    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.309692    4.441004   16.315810    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022212    2.216166   16.320183    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736204    4.435628   16.300260    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451007    2.219057   16.312292    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734257    5.930397   14.202340    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021962    8.151759   14.197602    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303336    5.928041   14.207025    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588509    8.157665   14.193121    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592984    6.673800   16.298367    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305932    8.902573   16.296602    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020686    6.673924   16.308915    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300618    1.481318   14.197306    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588563    3.708124   14.200076    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166710    4.445261   16.303182    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.590329    2.218686   16.291283    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166019    5.929997   14.198606    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450558    8.150693   14.193671    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734647    8.896066   16.283863    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447389    6.668894   16.313766    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165614    8.898790   16.278975    ( 0.0000,  0.0000,  0.0000)
  48 H      0.224206    1.273176   20.049110    ( 0.0000,  0.0000,  0.0000)
  49 H      7.093300    2.132132   19.020959    ( 0.0000,  0.0000,  0.0000)
  50 H      5.823754    2.196508   20.744257    ( 0.0000,  0.0000,  0.0000)
  51 H      2.823117    4.283519   19.894733    ( 0.0000,  0.0000,  0.0000)
  52 H      3.759996    4.230120   18.544844    ( 0.0000,  0.0000,  0.0000)
  53 H      0.611827    3.578413   20.073694    ( 0.0000,  0.0000,  0.0000)
  54 H      1.008042    4.654548   19.000959    ( 0.0000,  0.0000,  0.0000)
  55 H      4.416765    1.391662   20.655521    ( 0.0000,  0.0000,  0.0000)
  56 H      4.345452    3.218831   20.223773    ( 0.0000,  0.0000,  0.0000)
  57 H      0.476655    5.921907   20.747008    ( 0.0000,  0.0000,  0.0000)
  58 H      6.809192    6.698357   20.964943    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799195    8.816033   20.036248    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997339    8.931644   19.011420    ( 0.0000,  0.0000,  0.0000)
  61 H      0.667188    7.938020   20.416240    ( 0.0000,  0.0000,  0.0000)
  62 H      0.996665    8.591021   18.965547    ( 0.0000,  0.0000,  0.0000)
  63 H      4.710998    5.744771   20.433909    ( 0.0000,  0.0000,  0.0000)
  64 H      4.617916    7.318010   20.529237    ( 0.0000,  0.0000,  0.0000)
  65 O      7.362315    2.133167   19.982750    ( 0.0000,  0.0000,  0.0000)
  66 O      3.806333    4.231455   19.590162    ( 0.0000,  0.0000,  0.0000)
  67 O      1.106572    8.797712   19.933814    ( 0.0000,  0.0000,  0.0000)
  68 O      4.812505    2.319709   20.896384    ( 0.0000,  0.0000,  0.0000)
  69 O      0.105191    6.790770   21.071956    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823785    8.859565   19.990366    ( 0.0000,  0.0000,  0.0000)
  71 O      1.131292    4.447730   19.969766    ( 0.0000,  0.0000,  0.0000)
  72 O      5.144796    6.531528   20.848808    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:26:10  -3.71   +inf  -266.745400    4             
iter:   2  01:27:13  -3.84  -2.86  -266.728258    3             
iter:   3  01:28:16  -4.63  -2.98  -266.701127    3             
iter:   4  01:29:19  -5.18  -3.47  -266.699876    3             
iter:   5  01:30:22  -5.30  -3.71  -266.699975    3             
iter:   6  01:31:25  -5.96  -3.76  -266.699755    3             
iter:   7  01:32:28  -5.51  -3.90  -266.699343    3             
iter:   8  01:33:31  -6.67  -4.16  -266.699326    2             
iter:   9  01:34:34  -6.11  -4.12  -266.699354    2             
iter:  10  01:35:37  -7.16  -4.52  -266.699323    2             
iter:  11  01:36:40  -6.92  -4.53  -266.699394    2             
iter:  12  01:37:43  -7.44  -4.60  -266.699347    2             

Converged after 12 iterations.

Dipole moment: (24.687221, 14.880455, 0.086494) |e|*Ang

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

Kinetic:       -622.457160
Potential:     +466.710645
External:        +0.000000
XC:            -121.639291
Entropy (-ST):   -0.553290
Local:          +10.963104
--------------------------
Free energy:   -266.975992
Extrapolated:  -266.699347

Fermi level: -2.25433

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.50427    0.23102
  0   295     -2.46131    0.22198
  0   296     -2.43927    0.21601
  0   297     -2.29207    0.14831

  1   294     -2.55592    0.23832
  1   295     -2.54100    0.23654
  1   296     -2.49197    0.22875
  1   297     -2.38582    0.19708



Forces in eV/Ang:
  0 Cu    0.00189   -0.00109    0.03862
  1 Cu    0.00205    0.00167    0.04432
  2 Cu   -0.00165   -0.00193    0.04011
  3 Cu    0.00112    0.00425    0.04421
  4 Cu    0.00424   -0.00303   -0.02292
  5 Cu    0.00599   -0.00162   -0.01772
  6 Cu    0.00671    0.00099   -0.02381
  7 Cu   -0.00337   -0.00511   -0.00897
  8 Cu   -0.00940   -0.00890    0.00254
  9 Cu    0.01200    0.00522    0.00929
 10 Cu   -0.00158   -0.00086    0.00329
 11 Cu   -0.01022    0.00216    0.02132
 12 Cu   -0.02194   -0.00393   -0.01264
 13 Cu   -0.00637    0.02121   -0.00605
 14 Cu   -0.01162    0.03289   -0.04987
 15 Cu    0.00668    0.01554   -0.01157
 16 Cu   -0.00100   -0.00029    0.04381
 17 Cu    0.00229    0.00370    0.03616
 18 Cu   -0.00038    0.00141    0.04338
 19 Cu   -0.00179    0.00260    0.04315
 20 Cu   -0.00110   -0.01492   -0.01671
 21 Cu    0.00459    0.00575   -0.00184
 22 Cu   -0.00636    0.00573   -0.00464
 23 Cu   -0.00136   -0.00756   -0.00373
 24 Cu    0.00022    0.01510    0.00530
 25 Cu    0.00442    0.00260   -0.00129
 26 Cu   -0.00171   -0.00578    0.00952
 27 Cu    0.01120   -0.00744    0.01916
 28 Cu    0.00294   -0.00769    0.03250
 29 Cu   -0.01973   -0.02784   -0.01527
 30 Cu    0.00107    0.00051    0.04382
 31 Cu   -0.00220    0.00037    0.03871
 32 Cu    0.00078    0.00459   -0.01324
 33 Cu   -0.00906    0.00252   -0.03588
 34 Cu    0.01346   -0.00818   -0.00153
 35 Cu    0.00785   -0.00701   -0.00909
 36 Cu    0.01535   -0.00749   -0.00094
 37 Cu    0.00616    0.00273    0.03617
 38 Cu    0.00272    0.00252    0.04498
 39 Cu    0.00060    0.00086    0.04509
 40 Cu   -0.00235   -0.00464   -0.02561
 41 Cu    0.00760   -0.00420   -0.02385
 42 Cu    0.00415    0.00376   -0.01249
 43 Cu   -0.00130    0.00307    0.00329
 44 Cu   -0.00171    0.01321    0.00314
 45 Cu   -0.00377    0.00091    0.03206
 46 Cu    0.01448   -0.00883   -0.01136
 47 Cu    0.00131   -0.00541    0.02843
 48 H    -0.05830   -0.00497    0.03285
 49 H     0.05078    0.02490   -0.01011
 50 H    -0.20995    0.28241   -0.26444
 51 H    -0.02557   -0.00144   -0.25988
 52 H     0.20995   -0.22294    0.89790
 53 H     0.04212    0.00509   -0.01127
 54 H    -0.07425    0.01336   -0.03546
 55 H    -0.15455    0.29794   -0.24050
 56 H     0.27450   -0.61762   -0.00562
 57 H     0.00014   -0.00320   -0.00792
 58 H     0.01292   -0.00799   -0.00435
 59 H     0.02723    0.01954    0.02002
 60 H     0.01912   -0.03880    0.00429
 61 H     0.02907    0.05293   -0.01851
 62 H     0.01159    0.03821   -0.00995
 63 H     0.03010    0.06308   -0.11311
 64 H     0.01189    0.02827   -0.01478
 65 O    -0.10780   -0.03637    0.03141
 66 O     0.07253   -0.19528   -0.07833
 67 O     0.01679    0.03055    0.00005
 68 O    -0.15790    0.26721   -0.44950
 69 O    -0.00412   -0.03103    0.01901
 70 O     0.03317    0.22189    0.04486
 71 O     0.06817   -0.01673   -0.03619
 72 O    -0.06313   -0.02084    0.02125

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167499    1.482999   14.194661    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446362    3.701948   14.188668    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735482    1.482271   14.200363    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024629    3.701931   14.193043    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.311056    4.440565   16.313910    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.023380    2.215486   16.318984    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736653    4.434107   16.299818    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450982    2.219088   16.310810    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734659    5.931235   14.197238    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022188    8.152871   14.196922    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303225    5.928006   14.207239    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588402    8.157522   14.193025    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593852    6.674270   16.298631    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306518    8.902471   16.297141    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020428    6.673719   16.306373    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301483    1.480271   14.196908    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589010    3.707620   14.199336    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.168855    4.444904   16.300558    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591010    2.218696   16.292260    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165925    5.930290   14.198022    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450253    8.151978   14.193177    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734165    8.895652   16.284263    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448634    6.668078   16.309920    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165679    8.898393   16.279390    ( 0.0000,  0.0000,  0.0000)
  48 H      0.232516    1.272185   20.048671    ( 0.0000,  0.0000,  0.0000)
  49 H      7.096665    2.132266   19.024150    ( 0.0000,  0.0000,  0.0000)
  50 H      5.822377    2.197993   20.742991    ( 0.0000,  0.0000,  0.0000)
  51 H      2.824795    4.291816   19.883866    ( 0.0000,  0.0000,  0.0000)
  52 H      3.759862    4.228991   18.539379    ( 0.0000,  0.0000,  0.0000)
  53 H      0.616345    3.577178   20.073085    ( 0.0000,  0.0000,  0.0000)
  54 H      1.005604    4.656351   19.000758    ( 0.0000,  0.0000,  0.0000)
  55 H      4.418605    1.397683   20.652816    ( 0.0000,  0.0000,  0.0000)
  56 H      4.344797    3.211358   20.215327    ( 0.0000,  0.0000,  0.0000)
  57 H      0.476364    5.922053   20.748964    ( 0.0000,  0.0000,  0.0000)
  58 H      6.809070    6.698783   20.965534    ( 0.0000,  0.0000,  0.0000)
  59 H      2.798743    8.808268   20.036692    ( 0.0000,  0.0000,  0.0000)
  60 H      3.996574    8.925342   19.011748    ( 0.0000,  0.0000,  0.0000)
  61 H      0.666184    7.936529   20.418098    ( 0.0000,  0.0000,  0.0000)
  62 H      0.994594    8.589394   18.966123    ( 0.0000,  0.0000,  0.0000)
  63 H      4.712121    5.747320   20.434815    ( 0.0000,  0.0000,  0.0000)
  64 H      4.621242    7.320740   20.529702    ( 0.0000,  0.0000,  0.0000)
  65 O      7.369396    2.132270   19.985309    ( 0.0000,  0.0000,  0.0000)
  66 O      3.809329    4.229147   19.586561    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107795    8.794647   19.934142    ( 0.0000,  0.0000,  0.0000)
  68 O      4.812693    2.323473   20.893502    ( 0.0000,  0.0000,  0.0000)
  69 O      0.105074    6.791183   21.073483    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823501    8.857311   19.990963    ( 0.0000,  0.0000,  0.0000)
  71 O      1.131210    4.449620   19.968982    ( 0.0000,  0.0000,  0.0000)
  72 O      5.145343    6.532880   20.850991    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:39:53  -3.81   +inf  -266.724169    3             
iter:   2  01:40:56  -4.26  -3.03  -266.717078    3             
iter:   3  01:41:59  -4.99  -3.17  -266.707200    3             
iter:   4  01:43:02  -5.24  -3.51  -266.706262    3             
iter:   5  01:44:05  -5.55  -3.74  -266.705984    3             
iter:   6  01:45:09  -5.80  -3.90  -266.705876    3             
iter:   7  01:46:12  -5.74  -4.06  -266.705760    2             
iter:   8  01:47:15  -6.84  -4.18  -266.705704    2             
iter:   9  01:48:18  -6.19  -4.22  -266.705734    2             
iter:  10  01:49:21  -7.77  -4.59  -266.705713    2             

Converged after 10 iterations.

Dipole moment: (24.848270, 15.553350, 0.087914) |e|*Ang

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

Kinetic:       -622.227698
Potential:     +466.539032
External:        +0.000000
XC:            -121.711609
Entropy (-ST):   -0.553214
Local:          +10.971169
--------------------------
Free energy:   -266.982320
Extrapolated:  -266.705713

Fermi level: -2.25315

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.50311    0.23103
  0   295     -2.46035    0.22204
  0   296     -2.43816    0.21603
  0   297     -2.29111    0.14844

  1   294     -2.55508    0.23836
  1   295     -2.54021    0.23659
  1   296     -2.49094    0.22878
  1   297     -2.38428    0.19693



Forces in eV/Ang:
  0 Cu    0.00199   -0.00086    0.04013
  1 Cu    0.00216    0.00100    0.04534
  2 Cu   -0.00178   -0.00188    0.04153
  3 Cu    0.00105    0.00359    0.04505
  4 Cu    0.00538   -0.00797   -0.03287
  5 Cu    0.00662   -0.00099   -0.01913
  6 Cu    0.01064   -0.00242   -0.03187
  7 Cu   -0.00432   -0.00452   -0.01081
  8 Cu   -0.00475   -0.00645    0.00122
  9 Cu    0.02330    0.01147    0.03569
 10 Cu   -0.00061   -0.00167   -0.00180
 11 Cu   -0.02311    0.01140    0.04668
 12 Cu   -0.02633   -0.00335   -0.01376
 13 Cu   -0.00891    0.02474   -0.00965
 14 Cu   -0.00561    0.03755   -0.07227
 15 Cu    0.01010    0.01499   -0.01430
 16 Cu   -0.00081   -0.00027    0.04459
 17 Cu    0.00224    0.00410    0.03791
 18 Cu   -0.00030    0.00144    0.04301
 19 Cu   -0.00160    0.00320    0.04389
 20 Cu   -0.00025   -0.01516   -0.01738
 21 Cu    0.00924    0.00722   -0.01144
 22 Cu   -0.00725    0.00706   -0.00595
 23 Cu   -0.00143   -0.01874    0.02262
 24 Cu   -0.00188    0.01094    0.00708
 25 Cu    0.00613    0.00240   -0.00536
 26 Cu   -0.00142   -0.00861    0.00757
 27 Cu    0.00845   -0.01376    0.01469
 28 Cu   -0.00103   -0.00887    0.03053
 29 Cu   -0.01735   -0.03006   -0.01540
 30 Cu    0.00108    0.00060    0.04531
 31 Cu   -0.00226   -0.00033    0.03991
 32 Cu    0.00114    0.00298   -0.01647
 33 Cu   -0.01280   -0.00132   -0.04448
 34 Cu    0.01021   -0.00383   -0.00105
 35 Cu    0.00710   -0.00556   -0.00827
 36 Cu    0.00833   -0.00705   -0.00123
 37 Cu    0.00385    0.00321    0.03179
 38 Cu    0.00245    0.00251    0.04546
 39 Cu    0.00044    0.00143    0.04572
 40 Cu   -0.00335   -0.00375   -0.02708
 41 Cu    0.00753    0.00174   -0.03061
 42 Cu    0.00041    0.00616   -0.02364
 43 Cu   -0.00138    0.00193    0.00061
 44 Cu    0.00092    0.00849    0.00117
 45 Cu    0.00127    0.00310    0.02744
 46 Cu    0.01377   -0.00775   -0.00886
 47 Cu    0.00290   -0.00454    0.02534
 48 H    -0.06971   -0.00103    0.03761
 49 H     0.06567    0.02195    0.00411
 50 H    -0.15463    0.29242   -0.26423
 51 H    -0.01890   -0.02963   -0.20802
 52 H     0.23892   -0.22012    0.93843
 53 H     0.04556    0.01310   -0.01101
 54 H    -0.08119    0.01672   -0.04375
 55 H    -0.18881    0.22254   -0.23600
 56 H     0.27520   -0.55481    0.02219
 57 H     0.00300   -0.00323   -0.00941
 58 H     0.01029   -0.00765   -0.00093
 59 H     0.03797    0.03056    0.01975
 60 H     0.01894   -0.03950    0.00030
 61 H     0.02984    0.04489   -0.02130
 62 H     0.01271    0.03128   -0.01527
 63 H     0.02042    0.04060   -0.12621
 64 H     0.00776    0.02494   -0.01317
 65 O    -0.12121   -0.04266    0.01335
 66 O     0.02437   -0.15804   -0.20197
 67 O     0.01386    0.03352    0.00563
 68 O    -0.16698    0.25369   -0.41781
 69 O    -0.00848   -0.03273    0.01410
 70 O     0.03179    0.23460    0.04288
 71 O     0.08061   -0.02155   -0.03393
 72 O    -0.04915    0.00083    0.02571

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166782    1.482256   14.194498    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447230    3.701914   14.185365    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735480    1.482753   14.200739    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025008    3.701435   14.191120    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.311747    4.440085   16.310908    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.024429    2.215561   16.316634    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736364    4.433398   16.308052    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451462    2.219530   16.308557    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735127    5.930584   14.193654    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022318    8.154100   14.196377    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303143    5.927970   14.207192    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588275    8.157107   14.192928    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.595115    6.674365   16.298745    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307235    8.901950   16.298013    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019790    6.672337   16.303093    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302612    1.479157   14.196330    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589904    3.707008   14.198446    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.171699    4.444294   16.297657    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592003    2.218665   16.293404    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166038    5.930517   14.197453    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450081    8.153202   14.192695    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733791    8.895202   16.284700    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.450574    6.666839   16.305649    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165936    8.897751   16.279937    ( 0.0000,  0.0000,  0.0000)
  48 H      0.241097    1.270326   20.048933    ( 0.0000,  0.0000,  0.0000)
  49 H      7.101242    2.132011   19.029553    ( 0.0000,  0.0000,  0.0000)
  50 H      5.817667    2.204481   20.741572    ( 0.0000,  0.0000,  0.0000)
  51 H      2.829759    4.298876   19.870697    ( 0.0000,  0.0000,  0.0000)
  52 H      3.760448    4.225678   18.532218    ( 0.0000,  0.0000,  0.0000)
  53 H      0.621455    3.576619   20.072642    ( 0.0000,  0.0000,  0.0000)
  54 H      1.001245    4.658892   19.000232    ( 0.0000,  0.0000,  0.0000)
  55 H      4.418628    1.408057   20.651127    ( 0.0000,  0.0000,  0.0000)
  56 H      4.344780    3.201055   20.205140    ( 0.0000,  0.0000,  0.0000)
  57 H      0.475924    5.922206   20.751286    ( 0.0000,  0.0000,  0.0000)
  58 H      6.808391    6.699180   20.966544    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799347    8.798901   20.037873    ( 0.0000,  0.0000,  0.0000)
  60 H      3.996326    8.917079   19.012763    ( 0.0000,  0.0000,  0.0000)
  61 H      0.664902    7.933711   20.420255    ( 0.0000,  0.0000,  0.0000)
  62 H      0.992276    8.586168   18.966377    ( 0.0000,  0.0000,  0.0000)
  63 H      4.713493    5.749068   20.433584    ( 0.0000,  0.0000,  0.0000)
  64 H      4.625028    7.323075   20.530267    ( 0.0000,  0.0000,  0.0000)
  65 O      7.376809    2.129873   19.988137    ( 0.0000,  0.0000,  0.0000)
  66 O      3.816293    4.223873   19.583409    ( 0.0000,  0.0000,  0.0000)
  67 O      1.109372    8.790144   19.934305    ( 0.0000,  0.0000,  0.0000)
  68 O      4.811585    2.329172   20.889128    ( 0.0000,  0.0000,  0.0000)
  69 O      0.104243    6.791112   21.075058    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823792    8.857787   19.992580    ( 0.0000,  0.0000,  0.0000)
  71 O      1.132590    4.451400   19.967940    ( 0.0000,  0.0000,  0.0000)
  72 O      5.145298    6.533188   20.853545    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:53:09  -3.74   +inf  -266.719153    3             
iter:   2  01:54:12  -5.11  -3.43  -266.717474    2             
iter:   3  01:55:15  -4.51  -3.52  -266.715696    3             
iter:   4  01:56:18  -5.43  -3.56  -266.715002    3             
iter:   5  01:57:21  -5.78  -3.69  -266.714291    3             
iter:   6  01:58:24  -5.37  -3.81  -266.714258    3             
iter:   7  01:59:28  -5.89  -4.02  -266.714282    3             
iter:   8  02:00:31  -6.54  -4.09  -266.714174    2             
iter:   9  02:01:34  -6.04  -4.19  -266.714012    3             
iter:  10  02:02:37  -6.86  -4.48  -266.713992    2             
iter:  11  02:03:40  -7.07  -4.63  -266.713955    2             
iter:  12  02:04:43  -7.77  -4.57  -266.713961    2             

Converged after 12 iterations.

Dipole moment: (25.023543, 16.162886, 0.087981) |e|*Ang

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

Kinetic:       -621.224216
Potential:     +465.715489
External:        +0.000000
XC:            -121.899417
Entropy (-ST):   -0.553172
Local:          +10.970769
--------------------------
Free energy:   -266.990548
Extrapolated:  -266.713961

Fermi level: -2.25343

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.50327    0.23101
  0   295     -2.46064    0.22204
  0   296     -2.43851    0.21605
  0   297     -2.29154    0.14854

  1   294     -2.55576    0.23840
  1   295     -2.54105    0.23666
  1   296     -2.49132    0.22880
  1   297     -2.38423    0.19679



Forces in eV/Ang:
  0 Cu    0.00172   -0.00092    0.03801
  1 Cu    0.00216    0.00113    0.04303
  2 Cu   -0.00187   -0.00203    0.03984
  3 Cu    0.00073    0.00367    0.04279
  4 Cu    0.00657   -0.00965   -0.03850
  5 Cu    0.00664    0.00027   -0.01975
  6 Cu    0.01206   -0.00367   -0.03433
  7 Cu   -0.00486   -0.00325   -0.01157
  8 Cu    0.00062   -0.00275    0.00373
  9 Cu    0.02497    0.01312    0.05704
 10 Cu    0.00041   -0.00533   -0.00560
 11 Cu   -0.02653    0.01528    0.06201
 12 Cu   -0.02476   -0.00185   -0.00581
 13 Cu   -0.01112    0.02345   -0.00142
 14 Cu    0.00180    0.03736   -0.11405
 15 Cu    0.01105    0.01150   -0.00758
 16 Cu   -0.00039    0.00001    0.04171
 17 Cu    0.00250    0.00375    0.03570
 18 Cu   -0.00047    0.00145    0.04009
 19 Cu   -0.00129    0.00301    0.04139
 20 Cu   -0.00026   -0.01501   -0.01770
 21 Cu    0.01150    0.00630   -0.01708
 22 Cu   -0.00737    0.00674   -0.00720
 23 Cu   -0.00272   -0.02004    0.04440
 24 Cu   -0.00415    0.00451    0.01236
 25 Cu    0.00980    0.00287   -0.00755
 26 Cu    0.00011   -0.00915    0.01137
 27 Cu    0.00556   -0.01850    0.01203
 28 Cu   -0.00415   -0.00973    0.02705
 29 Cu   -0.01126   -0.02509   -0.00762
 30 Cu    0.00142    0.00041    0.04344
 31 Cu   -0.00196   -0.00003    0.03776
 32 Cu    0.00195    0.00167   -0.01814
 33 Cu   -0.01359   -0.00337   -0.04872
 34 Cu    0.00631    0.00222    0.00423
 35 Cu    0.00518   -0.00487   -0.00419
 36 Cu   -0.00263   -0.00479    0.00570
 37 Cu    0.00256    0.00228    0.02540
 38 Cu    0.00220    0.00279    0.04259
 39 Cu   -0.00012    0.00134    0.04327
 40 Cu   -0.00319   -0.00289   -0.02832
 41 Cu    0.00714    0.00416   -0.03362
 42 Cu   -0.00158    0.00667   -0.03132
 43 Cu   -0.00191    0.00110    0.00040
 44 Cu    0.00324    0.00224    0.00397
 45 Cu    0.00598    0.00412    0.02394
 46 Cu    0.00816   -0.00306    0.00175
 47 Cu    0.00413   -0.00350    0.02207
 48 H    -0.08107   -0.00610    0.04145
 49 H     0.05735    0.01700   -0.05796
 50 H    -0.02787    0.26833   -0.27124
 51 H     0.00194   -0.06738   -0.12976
 52 H     0.28993   -0.21883    1.02294
 53 H     0.04778    0.01578   -0.00692
 54 H    -0.07706    0.01388   -0.02570
 55 H    -0.23461    0.06658   -0.24889
 56 H     0.26125   -0.45517    0.04699
 57 H     0.00847   -0.01550   -0.01537
 58 H    -0.00086   -0.01298    0.00024
 59 H     0.04378    0.05175    0.02021
 60 H     0.02067   -0.03102    0.00211
 61 H     0.03409    0.04352   -0.02869
 62 H     0.01761    0.02745   -0.00876
 63 H     0.01794    0.03043   -0.13102
 64 H     0.00128    0.01903   -0.00902
 65 O    -0.11134   -0.00352    0.06260
 66 O    -0.08886   -0.08429   -0.39109
 67 O     0.00689    0.02078    0.00407
 68 O    -0.20359    0.28251   -0.37055
 69 O    -0.00292   -0.01948    0.02020
 70 O     0.03342    0.20092    0.03090
 71 O     0.08148   -0.01987   -0.06167
 72 O    -0.04270    0.01075    0.01606

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166438    1.481548   14.194469    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450053    3.702819   14.185128    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735525    1.483238   14.200838    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023410    3.702159   14.192925    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.311672    4.439617   16.306899    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.025244    2.216514   16.313222    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735488    4.433732   16.324813    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452632    2.220306   16.305686    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735639    5.927970   14.192992    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022228    8.155155   14.196250    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303243    5.927930   14.206760    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588204    8.156338   14.193001    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.596747    6.673786   16.298531    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.308007    8.900863   16.299092    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018962    6.669669   16.299267    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303884    1.478249   14.195786    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.591299    3.706311   14.197630    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.174984    4.443462   16.294800    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.593344    2.218549   16.294427    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166424    5.930599   14.196946    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450201    8.154025   14.192404    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733773    8.894722   16.284987    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.453161    6.665245   16.301374    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166504    8.896835   16.280468    ( 0.0000,  0.0000,  0.0000)
  48 H      0.249240    1.267216   20.050366    ( 0.0000,  0.0000,  0.0000)
  49 H      7.106701    2.130958   19.035328    ( 0.0000,  0.0000,  0.0000)
  50 H      5.813947    2.215763   20.740387    ( 0.0000,  0.0000,  0.0000)
  51 H      2.838890    4.302872   19.857848    ( 0.0000,  0.0000,  0.0000)
  52 H      3.763467    4.219586   18.525799    ( 0.0000,  0.0000,  0.0000)
  53 H      0.627539    3.577018   20.072678    ( 0.0000,  0.0000,  0.0000)
  54 H      0.994641    4.662190   18.999960    ( 0.0000,  0.0000,  0.0000)
  55 H      4.414656    1.417269   20.650689    ( 0.0000,  0.0000,  0.0000)
  56 H      4.344326    3.192624   20.193233    ( 0.0000,  0.0000,  0.0000)
  57 H      0.475425    5.921799   20.753921    ( 0.0000,  0.0000,  0.0000)
  58 H      6.806381    6.699134   20.968155    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801453    8.788410   20.040017    ( 0.0000,  0.0000,  0.0000)
  60 H      3.996925    8.906881   19.014822    ( 0.0000,  0.0000,  0.0000)
  61 H      0.663425    7.929117   20.422441    ( 0.0000,  0.0000,  0.0000)
  62 H      0.989853    8.580609   18.966461    ( 0.0000,  0.0000,  0.0000)
  63 H      4.715186    5.749351   20.429216    ( 0.0000,  0.0000,  0.0000)
  64 H      4.628960    7.324460   20.531177    ( 0.0000,  0.0000,  0.0000)
  65 O      7.385098    2.127367   19.993066    ( 0.0000,  0.0000,  0.0000)
  66 O      3.823128    4.218646   19.572684    ( 0.0000,  0.0000,  0.0000)
  67 O      1.111052    8.783283   19.934165    ( 0.0000,  0.0000,  0.0000)
  68 O      4.807653    2.337814   20.886259    ( 0.0000,  0.0000,  0.0000)
  69 O      0.102527    6.790837   21.076783    ( 0.0000,  0.0000,  0.0000)
  70 O      3.824891    8.859797   19.995090    ( 0.0000,  0.0000,  0.0000)
  71 O      1.136057    4.453077   19.965448    ( 0.0000,  0.0000,  0.0000)
  72 O      5.144809    6.532358   20.856009    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:06:53  -3.61   +inf  -266.729487    3             
iter:   2  02:07:56  -4.76  -3.30  -266.726916    3             
iter:   3  02:08:59  -5.34  -3.35  -266.725655    3             
iter:   4  02:10:02  -4.67  -3.46  -266.724010    3             
iter:   5  02:11:05  -5.34  -3.61  -266.723096    2             
iter:   6  02:12:09  -5.40  -3.77  -266.723379    2             
iter:   7  02:13:12  -5.77  -3.97  -266.723068    3             
iter:   8  02:14:15  -6.29  -4.07  -266.723083    2             
iter:   9  02:15:18  -6.06  -4.11  -266.722911    3             
iter:  10  02:16:21  -6.81  -4.20  -266.722927    2             
iter:  11  02:17:24  -7.24  -4.41  -266.722869    2             
iter:  12  02:18:28  -7.38  -4.66  -266.722869    2             
iter:  13  02:19:31  -7.15  -4.79  -266.722895    2             
iter:  14  02:20:33  -7.92  -4.95  -266.722884    2             

Converged after 14 iterations.

Dipole moment: (25.229064, 16.817456, 0.092052) |e|*Ang

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

Kinetic:       -621.062179
Potential:     +465.638101
External:        +0.000000
XC:            -121.985086
Entropy (-ST):   -0.553007
Local:          +10.962784
--------------------------
Free energy:   -266.999388
Extrapolated:  -266.722884

Fermi level: -2.25009

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.49934    0.23090
  0   295     -2.45746    0.22208
  0   296     -2.43533    0.21610
  0   297     -2.28793    0.14837

  1   294     -2.55242    0.23840
  1   295     -2.53802    0.23670
  1   296     -2.48782    0.22877
  1   297     -2.38069    0.19671



Forces in eV/Ang:
  0 Cu    0.00207   -0.00098    0.03956
  1 Cu    0.00227    0.00135    0.04523
  2 Cu   -0.00204   -0.00176    0.04078
  3 Cu    0.00085    0.00392    0.04464
  4 Cu    0.00909   -0.00847   -0.03915
  5 Cu    0.00762    0.00100   -0.02068
  6 Cu    0.00991   -0.00194   -0.03041
  7 Cu   -0.00513   -0.00247   -0.01222
  8 Cu    0.00463    0.00188    0.00453
  9 Cu    0.01570    0.00912    0.06144
 10 Cu    0.00360   -0.01073   -0.01179
 11 Cu   -0.01655    0.01219    0.05687
 12 Cu   -0.01568   -0.00115    0.00718
 13 Cu   -0.00881    0.01379    0.01105
 14 Cu    0.01136    0.03308   -0.18986
 15 Cu    0.00804    0.00261    0.00399
 16 Cu   -0.00081    0.00003    0.04393
 17 Cu    0.00226    0.00338    0.03731
 18 Cu   -0.00019    0.00153    0.04258
 19 Cu   -0.00141    0.00263    0.04358
 20 Cu   -0.00113   -0.01547   -0.01771
 21 Cu    0.01201    0.00394   -0.01759
 22 Cu   -0.00771    0.00642   -0.00798
 23 Cu   -0.00283   -0.01041    0.04767
 24 Cu   -0.00386   -0.00244    0.01319
 25 Cu    0.01436    0.00260   -0.01359
 26 Cu    0.00044   -0.00731    0.01341
 27 Cu    0.00112   -0.01958    0.01140
 28 Cu   -0.00609   -0.00774    0.02347
 29 Cu    0.00009   -0.01132    0.00693
 30 Cu    0.00122    0.00068    0.04467
 31 Cu   -0.00219    0.00000    0.03968
 32 Cu    0.00198    0.00124   -0.01924
 33 Cu   -0.01182   -0.00284   -0.04802
 34 Cu    0.00095    0.00894    0.00966
 35 Cu   -0.00021   -0.00356   -0.00256
 36 Cu   -0.01994   -0.00220    0.01510
 37 Cu   -0.00069   -0.00106    0.01967
 38 Cu    0.00236    0.00279    0.04454
 39 Cu    0.00022    0.00094    0.04520
 40 Cu   -0.00311   -0.00335   -0.02907
 41 Cu    0.00777    0.00257   -0.03234
 42 Cu   -0.00119    0.00617   -0.03417
 43 Cu   -0.00460   -0.00017   -0.00471
 44 Cu    0.00522   -0.00383    0.00315
 45 Cu    0.01144    0.00521    0.02237
 46 Cu   -0.00266    0.00644    0.01835
 47 Cu    0.00309   -0.00103    0.02219
 48 H    -0.09252   -0.00804    0.05022
 49 H     0.06285    0.01512   -0.06013
 50 H    -0.01649    0.23025   -0.26200
 51 H    -0.04628   -0.07988   -0.08401
 52 H     0.30244   -0.21152    0.89442
 53 H     0.05235    0.01854   -0.00373
 54 H    -0.06662    0.01637   -0.03880
 55 H    -0.21867    0.00998   -0.24690
 56 H     0.25957   -0.37783    0.07603
 57 H     0.00357   -0.00966   -0.01544
 58 H     0.00379   -0.01939   -0.00082
 59 H     0.03167    0.07793    0.02014
 60 H     0.02643   -0.01302   -0.00889
 61 H     0.03497    0.04173   -0.03613
 62 H     0.02250    0.02491   -0.00515
 63 H     0.04024    0.06903   -0.11199
 64 H    -0.00905    0.01972   -0.00742
 65 O    -0.12730    0.01911    0.03753
 66 O    -0.11050   -0.03090   -0.29615
 67 O     0.00434    0.01509    0.00098
 68 O    -0.17130    0.21825   -0.36751
 69 O    -0.00244   -0.03257    0.01718
 70 O     0.03871    0.17453    0.02913
 71 O     0.07282   -0.02144   -0.04358
 72 O    -0.05815   -0.02918   -0.01511

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166798    1.481138   14.194688    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454733    3.704628   14.188951    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735802    1.483427   14.200319    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019951    3.704184   14.199154    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.311114    4.439194   16.302412    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.025868    2.218082   16.309238    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.734493    4.435331   16.345211    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.454533    2.221046   16.302714    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736187    5.923537   14.196091    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021872    8.155614   14.196734    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303836    5.927852   14.205569    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588244    8.155199   14.193436    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.598629    6.672243   16.297952    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.308748    8.899158   16.300312    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018482    6.666081   16.295565    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305059    1.477977   14.195603    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593057    3.705579   14.197047    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.177893    4.442477   16.292596    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.594961    2.218192   16.295087    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167030    5.930415   14.196334    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450821    8.154015   14.192363    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734504    8.894244   16.285099    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.455980    6.663720   16.298011    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.167446    8.895680   16.281061    ( 0.0000,  0.0000,  0.0000)
  48 H      0.255597    1.262668   20.053863    ( 0.0000,  0.0000,  0.0000)
  49 H      7.113339    2.128896   19.041092    ( 0.0000,  0.0000,  0.0000)
  50 H      5.811777    2.231366   20.739283    ( 0.0000,  0.0000,  0.0000)
  51 H      2.849136    4.302716   19.847171    ( 0.0000,  0.0000,  0.0000)
  52 H      3.770682    4.209460   18.519118    ( 0.0000,  0.0000,  0.0000)
  53 H      0.635438    3.578660   20.073447    ( 0.0000,  0.0000,  0.0000)
  54 H      0.985581    4.666476   18.999128    ( 0.0000,  0.0000,  0.0000)
  55 H      4.406009    1.422367   20.651068    ( 0.0000,  0.0000,  0.0000)
  56 H      4.344449    3.188974   20.180126    ( 0.0000,  0.0000,  0.0000)
  57 H      0.474563    5.920848   20.756923    ( 0.0000,  0.0000,  0.0000)
  58 H      6.802861    6.697957   20.970397    ( 0.0000,  0.0000,  0.0000)
  59 H      2.804827    8.778236   20.043311    ( 0.0000,  0.0000,  0.0000)
  60 H      3.998948    8.895396   19.017608    ( 0.0000,  0.0000,  0.0000)
  61 H      0.661919    7.922602   20.424078    ( 0.0000,  0.0000,  0.0000)
  62 H      0.987644    8.572287   18.966475    ( 0.0000,  0.0000,  0.0000)
  63 H      4.718462    5.749857   20.421239    ( 0.0000,  0.0000,  0.0000)
  64 H      4.632353    7.324658   20.532593    ( 0.0000,  0.0000,  0.0000)
  65 O      7.393176    2.126036   19.999380    ( 0.0000,  0.0000,  0.0000)
  66 O      3.827165    4.216388   19.555007    ( 0.0000,  0.0000,  0.0000)
  67 O      1.112635    8.773576   19.933531    ( 0.0000,  0.0000,  0.0000)
  68 O      4.801135    2.347614   20.884296    ( 0.0000,  0.0000,  0.0000)
  69 O      0.099611    6.789492   21.078492    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827338    8.862757   19.998705    ( 0.0000,  0.0000,  0.0000)
  71 O      1.141954    4.454502   19.961817    ( 0.0000,  0.0000,  0.0000)
  72 O      5.143017    6.528326   20.856791    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:22:14  -3.34   +inf  -266.765277    3             
iter:   2  02:23:17  -3.98  -2.91  -266.749896    3             
iter:   3  02:24:20  -4.70  -2.99  -266.734128    3             
iter:   4  02:25:23  -4.56  -3.29  -266.730262    3             
iter:   5  02:26:26  -5.05  -3.49  -266.728589    3             
iter:   6  02:27:29  -5.24  -3.60  -266.728469    3             
iter:   7  02:28:32  -5.35  -3.79  -266.728788    2             
iter:   8  02:29:35  -6.04  -3.94  -266.728459    2             
iter:   9  02:30:39  -5.82  -3.97  -266.728099    2             
iter:  10  02:31:42  -6.80  -4.22  -266.728084    2             
iter:  11  02:32:45  -6.50  -4.29  -266.728031    3             
iter:  12  02:33:48  -7.64  -4.46  -266.728035    2             

Converged after 12 iterations.

Dipole moment: (25.458289, 17.508468, 0.100497) |e|*Ang

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

Kinetic:       -620.554704
Potential:     +465.223467
External:        +0.000000
XC:            -122.085083
Entropy (-ST):   -0.553001
Local:          +10.964786
--------------------------
Free energy:   -267.004535
Extrapolated:  -266.728035

Fermi level: -2.24337

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.49156    0.23072
  0   295     -2.45100    0.22215
  0   296     -2.42880    0.21616
  0   297     -2.28069    0.14806

  1   294     -2.54542    0.23837
  1   295     -2.53152    0.23673
  1   296     -2.48059    0.22867
  1   297     -2.37419    0.19680



Forces in eV/Ang:
  0 Cu    0.00186   -0.00123    0.03928
  1 Cu    0.00192    0.00074    0.04574
  2 Cu   -0.00177   -0.00183    0.04034
  3 Cu    0.00093    0.00326    0.04511
  4 Cu    0.01129   -0.00493   -0.03154
  5 Cu    0.00774    0.00027   -0.02152
  6 Cu    0.00363    0.00241   -0.01809
  7 Cu   -0.00503   -0.00295   -0.01262
  8 Cu    0.00779    0.00439    0.00205
  9 Cu   -0.00711   -0.00201    0.04554
 10 Cu    0.00516   -0.01552   -0.01664
 11 Cu    0.00634    0.00045    0.02581
 12 Cu   -0.00410   -0.00011    0.02705
 13 Cu   -0.00904    0.00435    0.02618
 14 Cu    0.01874    0.02435   -0.29031
 15 Cu    0.00631   -0.00368    0.01394
 16 Cu   -0.00108    0.00030    0.04438
 17 Cu    0.00251    0.00391    0.03710
 18 Cu   -0.00042    0.00170    0.04323
 19 Cu   -0.00169    0.00324    0.04404
 20 Cu   -0.00269   -0.01400   -0.01852
 21 Cu    0.00976    0.00014   -0.01061
 22 Cu   -0.00683    0.00483   -0.01000
 23 Cu   -0.00408    0.01391    0.02973
 24 Cu   -0.00217   -0.00898    0.00841
 25 Cu    0.01568    0.00201   -0.01843
 26 Cu    0.00231   -0.00105    0.01238
 27 Cu   -0.00253   -0.02084    0.01028
 28 Cu   -0.00875   -0.00481    0.01492
 29 Cu    0.01088    0.00408    0.02237
 30 Cu    0.00116    0.00060    0.04391
 31 Cu   -0.00191   -0.00080    0.03963
 32 Cu    0.00310    0.00040   -0.01853
 33 Cu   -0.00550   -0.00057   -0.03970
 34 Cu   -0.00355    0.01261    0.01024
 35 Cu   -0.00582   -0.00271   -0.00495
 36 Cu   -0.03460    0.00187    0.02414
 37 Cu   -0.00411    0.00001    0.01566
 38 Cu    0.00283    0.00309    0.04480
 39 Cu    0.00023    0.00157    0.04591
 40 Cu   -0.00155   -0.00256   -0.02961
 41 Cu    0.00790   -0.00228   -0.02473
 42 Cu    0.00130    0.00464   -0.02923
 43 Cu   -0.00404   -0.00130   -0.00866
 44 Cu    0.00527   -0.00804   -0.00016
 45 Cu    0.01311    0.00581    0.02100
 46 Cu   -0.01561    0.01432    0.03165
 47 Cu    0.00528    0.00058    0.01525
 48 H    -0.11852    0.02428    0.06101
 49 H     0.07540    0.01754   -0.02678
 50 H    -0.13794    0.17687   -0.23511
 51 H    -0.15557   -0.05674   -0.10041
 52 H     0.25370   -0.19235    0.58916
 53 H     0.04844    0.00343   -0.00112
 54 H    -0.04755    0.01456   -0.03197
 55 H    -0.12125    0.10390   -0.22896
 56 H     0.25704   -0.34215    0.11113
 57 H    -0.00221   -0.01382   -0.01690
 58 H     0.02075   -0.02956   -0.00356
 59 H     0.02473    0.10108    0.01931
 60 H     0.03253    0.00721   -0.00613
 61 H     0.02735    0.03075   -0.03565
 62 H     0.02340    0.01909   -0.02074
 63 H     0.00374    0.01033   -0.15208
 64 H    -0.00603   -0.00189    0.00225
 65 O    -0.13235   -0.02735   -0.01689
 66 O     0.03765   -0.01973    0.10390
 67 O     0.00964    0.04197    0.01596
 68 O    -0.07626    0.04239   -0.41614
 69 O    -0.02309   -0.03742    0.01347
 70 O     0.02478    0.17466    0.01490
 71 O     0.05601    0.00792   -0.03855
 72 O    -0.03402    0.05425    0.02775

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168087    1.481167   14.195056    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.459821    3.706637   14.196057    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736438    1.482935   14.198841    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016087    3.706784   14.208114    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.310726    4.438860   16.298749    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.026255    2.219764   16.305751    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.734034    4.438034   16.358764    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.457115    2.221399   16.300341    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736675    5.918887   14.201929    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021344    8.155092   14.197650    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305144    5.927709   14.203266    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588522    8.153975   14.194273    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.600578    6.669503   16.297117    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.309275    8.896952   16.301427    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019010    6.662449   16.292983    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305899    1.478616   14.195897    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594850    3.704843   14.196552    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.179383    4.441544   16.291735    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.596659    2.217652   16.295392    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167848    5.929886   14.195408    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451996    8.152924   14.192398    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.736185    8.893825   16.285213    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.458222    6.662850   16.296472    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.168920    8.894364   16.281579    ( 0.0000,  0.0000,  0.0000)
  48 H      0.257855    1.258569   20.060313    ( 0.0000,  0.0000,  0.0000)
  49 H      7.122079    2.126181   19.048010    ( 0.0000,  0.0000,  0.0000)
  50 H      5.804322    2.249744   20.737508    ( 0.0000,  0.0000,  0.0000)
  51 H      2.852716    4.299758   19.836986    ( 0.0000,  0.0000,  0.0000)
  52 H      3.781617    4.194389   18.506372    ( 0.0000,  0.0000,  0.0000)
  53 H      0.645543    3.580655   20.074969    ( 0.0000,  0.0000,  0.0000)
  54 H      0.974654    4.671656   18.997628    ( 0.0000,  0.0000,  0.0000)
  55 H      4.396442    1.428455   20.650975    ( 0.0000,  0.0000,  0.0000)
  56 H      4.348008    3.188236   20.167593    ( 0.0000,  0.0000,  0.0000)
  57 H      0.473007    5.918992   20.760063    ( 0.0000,  0.0000,  0.0000)
  58 H      6.798783    6.694787   20.972971    ( 0.0000,  0.0000,  0.0000)
  59 H      2.809214    8.770505   20.047667    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002841    8.883889   19.021017    ( 0.0000,  0.0000,  0.0000)
  61 H      0.660319    7.914262   20.424761    ( 0.0000,  0.0000,  0.0000)
  62 H      0.985917    8.561447   18.965553    ( 0.0000,  0.0000,  0.0000)
  63 H      4.721740    5.748249   20.406671    ( 0.0000,  0.0000,  0.0000)
  64 H      4.635096    7.322778   20.534950    ( 0.0000,  0.0000,  0.0000)
  65 O      7.399368    2.123707   20.004246    ( 0.0000,  0.0000,  0.0000)
  66 O      3.834022    4.217170   19.548120    ( 0.0000,  0.0000,  0.0000)
  67 O      1.114319    8.762998   19.933282    ( 0.0000,  0.0000,  0.0000)
  68 O      4.795462    2.351536   20.876350    ( 0.0000,  0.0000,  0.0000)
  69 O      0.094380    6.786532   21.080137    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830608    8.868021   20.002844    ( 0.0000,  0.0000,  0.0000)
  71 O      1.149674    4.457164   19.957031    ( 0.0000,  0.0000,  0.0000)
  72 O      5.140817    6.525343   20.857986    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:35:58  -3.25   +inf  -266.774078    3             
iter:   2  02:37:01  -3.87  -2.84  -266.756096    3             
iter:   3  02:38:04  -4.66  -2.95  -266.734846    3             
iter:   4  02:39:07  -4.49  -3.27  -266.732357    3             
iter:   5  02:40:10  -5.04  -3.47  -266.731041    2             
iter:   6  02:41:13  -5.12  -3.58  -266.730792    3             
iter:   7  02:42:16  -5.17  -3.80  -266.731182    2             
iter:   8  02:43:19  -6.05  -4.00  -266.730951    2             
iter:   9  02:44:22  -5.65  -4.00  -266.730370    2             
iter:  10  02:45:26  -6.58  -4.22  -266.730337    2             
iter:  11  02:46:29  -6.40  -4.29  -266.730285    2             
iter:  12  02:47:32  -7.41  -4.53  -266.730289    2             

Converged after 12 iterations.

Dipole moment: (25.738489, 17.938661, 0.098703) |e|*Ang

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

Kinetic:       -620.385513
Potential:     +465.100348
External:        +0.000000
XC:            -122.126854
Entropy (-ST):   -0.553011
Local:          +10.958236
--------------------------
Free energy:   -267.006794
Extrapolated:  -266.730289

Fermi level: -2.24503

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.49252    0.23059
  0   295     -2.45212    0.22201
  0   296     -2.43023    0.21609
  0   297     -2.28145    0.14751

  1   294     -2.54678    0.23834
  1   295     -2.53338    0.23676
  1   296     -2.48141    0.22851
  1   297     -2.37578    0.19677



Forces in eV/Ang:
  0 Cu    0.00197   -0.00099    0.04076
  1 Cu    0.00236    0.00013    0.04747
  2 Cu   -0.00210   -0.00155    0.04191
  3 Cu    0.00064    0.00247    0.04673
  4 Cu    0.01288    0.00065   -0.01686
  5 Cu    0.00705   -0.00139   -0.02180
  6 Cu   -0.00371    0.00653   -0.00383
  7 Cu   -0.00259   -0.00471   -0.01175
  8 Cu    0.00825    0.00307   -0.00026
  9 Cu   -0.03600   -0.01698    0.00947
 10 Cu    0.00593   -0.01777   -0.01465
 11 Cu    0.03563   -0.01564   -0.02451
 12 Cu    0.01119   -0.00105    0.04842
 13 Cu   -0.00468   -0.01090    0.04850
 14 Cu    0.02348    0.00695   -0.31624
 15 Cu    0.00015   -0.01225    0.02924
 16 Cu   -0.00060    0.00027    0.04572
 17 Cu    0.00230    0.00404    0.03820
 18 Cu   -0.00020    0.00132    0.04498
 19 Cu   -0.00093    0.00374    0.04568
 20 Cu   -0.00283   -0.01055   -0.01889
 21 Cu    0.00546   -0.00437    0.00135
 22 Cu   -0.00543    0.00357   -0.01400
 23 Cu   -0.00350    0.04345   -0.00253
 24 Cu    0.00386   -0.01193    0.00191
 25 Cu    0.01267    0.00104   -0.01385
 26 Cu    0.00359    0.00751    0.00858
 27 Cu   -0.00703   -0.01417    0.01256
 28 Cu   -0.00678    0.00268    0.01280
 29 Cu    0.02217    0.02504    0.03651
 30 Cu    0.00135    0.00091    0.04542
 31 Cu   -0.00207   -0.00113    0.04112
 32 Cu    0.00348   -0.00026   -0.01426
 33 Cu    0.00241    0.00209   -0.02802
 34 Cu   -0.00681    0.00976    0.00944
 35 Cu   -0.01168   -0.00069   -0.00392
 36 Cu   -0.04729    0.00438    0.03083
 37 Cu   -0.00828   -0.00178    0.01350
 38 Cu    0.00212    0.00311    0.04592
 39 Cu   -0.00034    0.00214    0.04760
 40 Cu   -0.00192   -0.00082   -0.02926
 41 Cu    0.00898   -0.00871   -0.01507
 42 Cu    0.00594    0.00096   -0.01789
 43 Cu   -0.00297   -0.00195   -0.00624
 44 Cu    0.00205   -0.00716   -0.00068
 45 Cu    0.01248    0.00604    0.02029
 46 Cu   -0.02868    0.02368    0.04005
 47 Cu    0.00293    0.00410    0.01408
 48 H    -0.11425    0.02392    0.05939
 49 H     0.05022    0.01824   -0.12423
 50 H    -0.05927    0.05540   -0.22836
 51 H    -0.10800   -0.04499   -0.13571
 52 H     0.23092   -0.15079    0.72990
 53 H     0.05571    0.00815   -0.00447
 54 H    -0.02012    0.01025   -0.01624
 55 H    -0.07107    0.02136   -0.26996
 56 H     0.18470   -0.28557    0.13673
 57 H    -0.01115   -0.01286   -0.01357
 58 H    -0.02633   -0.04076   -0.01471
 59 H     0.02393    0.11597    0.01097
 60 H     0.03062    0.02631    0.01454
 61 H     0.02586    0.03675   -0.03443
 62 H     0.03500    0.03225    0.02851
 63 H     0.05789    0.12495   -0.08518
 64 H    -0.04646    0.05764   -0.01641
 65 O    -0.09065    0.01011    0.06598
 66 O    -0.04549   -0.04377   -0.07762
 67 O    -0.00417    0.02091   -0.03228
 68 O    -0.12874    0.18821   -0.32354
 69 O     0.03850   -0.03327    0.02408
 70 O    -0.00671    0.11000   -0.01785
 71 O     0.00801   -0.01707   -0.03230
 72 O    -0.06151   -0.14038   -0.02788

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168293    1.481237   14.195056    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.459524    3.706479   14.196231    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736526    1.482762   14.198659    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016396    3.706693   14.208008    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.310973    4.438869   16.299169    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.026273    2.219597   16.306107    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.734222    4.438062   16.356554    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.457195    2.221222   16.300654    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736673    5.919235   14.202040    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021388    8.154853   14.197655    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305268    5.927679   14.203083    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588593    8.154050   14.194303    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.600551    6.669331   16.297090    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.309264    8.896931   16.301371    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019367    6.662697   16.293381    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305800    1.478769   14.195977    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594796    3.704865   14.196577    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.178949    4.441580   16.292096    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.596637    2.217585   16.295287    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167908    5.929802   14.195373    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452079    8.152710   14.192394    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.736385    8.893835   16.285199    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457949    6.663113   16.296942    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.169012    8.894369   16.281544    ( 0.0000,  0.0000,  0.0000)
  48 H      0.257124    1.258697   20.060834    ( 0.0000,  0.0000,  0.0000)
  49 H      7.122124    2.126045   19.047210    ( 0.0000,  0.0000,  0.0000)
  50 H      5.804160    2.248757   20.737716    ( 0.0000,  0.0000,  0.0000)
  51 H      2.851697    4.299471   19.836849    ( 0.0000,  0.0000,  0.0000)
  52 H      3.781810    4.193903   18.506587    ( 0.0000,  0.0000,  0.0000)
  53 H      0.646064    3.580716   20.075073    ( 0.0000,  0.0000,  0.0000)
  54 H      0.974612    4.671766   18.997666    ( 0.0000,  0.0000,  0.0000)
  55 H      4.396982    1.427663   20.650699    ( 0.0000,  0.0000,  0.0000)
  56 H      4.347887    3.189703   20.167693    ( 0.0000,  0.0000,  0.0000)
  57 H      0.472741    5.918822   20.760143    ( 0.0000,  0.0000,  0.0000)
  58 H      6.798162    6.694239   20.972890    ( 0.0000,  0.0000,  0.0000)
  59 H      2.809359    8.771126   20.047739    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003164    8.884121   19.021338    ( 0.0000,  0.0000,  0.0000)
  61 H      0.660247    7.913948   20.424579    ( 0.0000,  0.0000,  0.0000)
  62 H      0.986120    8.561078   18.965894    ( 0.0000,  0.0000,  0.0000)
  63 H      4.722279    5.748968   20.406113    ( 0.0000,  0.0000,  0.0000)
  64 H      4.634517    7.322935   20.534966    ( 0.0000,  0.0000,  0.0000)
  65 O      7.399494    2.123901   20.004846    ( 0.0000,  0.0000,  0.0000)
  66 O      3.833382    4.217545   19.548106    ( 0.0000,  0.0000,  0.0000)
  67 O      1.114158    8.762613   19.932858    ( 0.0000,  0.0000,  0.0000)
  68 O      4.795075    2.351927   20.876077    ( 0.0000,  0.0000,  0.0000)
  69 O      0.094537    6.786245   21.080244    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830426    8.867623   20.002576    ( 0.0000,  0.0000,  0.0000)
  71 O      1.149394    4.457203   19.956913    ( 0.0000,  0.0000,  0.0000)
  72 O      5.140486    6.523553   20.857461    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:52:58  -5.11   +inf  -266.733150    3             
iter:   2  02:54:01  -5.40  -3.68  -266.733042    2             
iter:   3  02:55:04  -6.34  -3.69  -266.732112    2             
iter:   4  02:56:07  -5.84  -4.20  -266.731971    3             
iter:   5  02:57:10  -6.82  -4.33  -266.731906    2             
iter:   6  02:58:13  -6.63  -4.57  -266.731883    2             
iter:   7  02:59:16  -6.68  -4.47  -266.731959    2             
iter:   8  03:00:19  -7.89  -4.73  -266.731955    2             

Converged after 8 iterations.

Dipole moment: (25.731941, 17.967650, 0.097632) |e|*Ang

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

Kinetic:       -620.703717
Potential:     +465.387395
External:        +0.000000
XC:            -122.096269
Entropy (-ST):   -0.552928
Local:          +10.957100
--------------------------
Free energy:   -267.008419
Extrapolated:  -266.731955

Fermi level: -2.24605

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.49340    0.23056
  0   295     -2.45316    0.22201
  0   296     -2.43120    0.21607
  0   297     -2.28244    0.14750

  1   294     -2.54776    0.23833
  1   295     -2.53445    0.23676
  1   296     -2.48241    0.22850
  1   297     -2.37659    0.19668



Forces in eV/Ang:
  0 Cu    0.00205   -0.00075    0.04062
  1 Cu    0.00187    0.00189    0.04683
  2 Cu   -0.00150   -0.00145    0.04280
  3 Cu    0.00119    0.00422    0.04614
  4 Cu    0.01258    0.00018   -0.01755
  5 Cu    0.00707   -0.00142   -0.02083
  6 Cu   -0.00212    0.00643   -0.00529
  7 Cu   -0.00228   -0.00487   -0.01081
  8 Cu    0.00617    0.00076   -0.00057
  9 Cu   -0.03351   -0.01675    0.00832
 10 Cu    0.00575   -0.01740   -0.01289
 11 Cu    0.03360   -0.01533   -0.02327
 12 Cu    0.00589   -0.00061    0.04845
 13 Cu   -0.00587   -0.00925    0.05120
 14 Cu    0.02176    0.00825   -0.30013
 15 Cu   -0.00022   -0.01047    0.03251
 16 Cu   -0.00073    0.00048    0.04507
 17 Cu    0.00216    0.00181    0.03885
 18 Cu   -0.00010    0.00106    0.04322
 19 Cu   -0.00107    0.00175    0.04493
 20 Cu   -0.00119   -0.01126   -0.01767
 21 Cu    0.00685   -0.00415   -0.00002
 22 Cu   -0.00540    0.00428   -0.01460
 23 Cu   -0.00263    0.04053   -0.00180
 24 Cu    0.00616   -0.00906    0.00145
 25 Cu    0.01350    0.00207   -0.01219
 26 Cu    0.00329    0.00733    0.00780
 27 Cu   -0.00626   -0.01054    0.01380
 28 Cu   -0.00399    0.00276    0.01441
 29 Cu    0.01833    0.02209    0.03830
 30 Cu    0.00066    0.00096    0.04632
 31 Cu   -0.00214    0.00120    0.04106
 32 Cu    0.00336    0.00022   -0.01188
 33 Cu    0.00114    0.00221   -0.02878
 34 Cu   -0.00513    0.00681    0.00875
 35 Cu   -0.01151   -0.00092   -0.00452
 36 Cu   -0.03955    0.00442    0.03421
 37 Cu   -0.00667   -0.00462    0.01738
 38 Cu    0.00211    0.00323    0.04529
 39 Cu   -0.00005    0.00013    0.04676
 40 Cu   -0.00358   -0.00151   -0.02801
 41 Cu    0.00914   -0.00801   -0.01601
 42 Cu    0.00472    0.00061   -0.01886
 43 Cu   -0.00513   -0.00038   -0.00626
 44 Cu   -0.00011   -0.00413   -0.00046
 45 Cu    0.01080    0.00523    0.02074
 46 Cu   -0.02534    0.02018    0.04414
 47 Cu    0.00134    0.00430    0.01573
 48 H    -0.11007    0.01903    0.05783
 49 H     0.06132    0.02037   -0.07367
 50 H    -0.06706    0.05807   -0.22753
 51 H    -0.10334   -0.04657   -0.13404
 52 H     0.22552   -0.14746    0.72999
 53 H     0.04444   -0.00220   -0.00407
 54 H    -0.01910    0.00835   -0.02262
 55 H    -0.06697    0.04245   -0.26805
 56 H     0.17952   -0.28582    0.13241
 57 H    -0.00655   -0.02050   -0.01710
 58 H    -0.00024   -0.03843   -0.01264
 59 H     0.00935    0.11522    0.00896
 60 H     0.03162    0.03033   -0.00527
 61 H     0.02832    0.04046   -0.03669
 62 H     0.03135    0.02894   -0.00057
 63 H     0.01638    0.04767   -0.12603
 64 H    -0.01748    0.01132    0.00051
 65 O    -0.10856    0.01158   -0.00217
 66 O    -0.03773   -0.06857   -0.06634
 67 O     0.00326    0.01484   -0.00068
 68 O    -0.10801    0.16098   -0.34116
 69 O     0.00704   -0.03078    0.02999
 70 O     0.01206    0.09189    0.00992
 71 O     0.01530   -0.01603   -0.01807
 72 O    -0.03441    0.00924   -0.01167

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168695    1.481349   14.195052    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.458935    3.706151   14.196567    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736707    1.482406   14.198302    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017019    3.706505   14.207788    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.311424    4.438891   16.300043    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.026297    2.219269   16.306881    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.734596    4.438131   16.352157    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.457356    2.220876   16.301347    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736679    5.919926   14.202270    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021512    8.154393   14.197656    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305535    5.927631   14.202724    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588738    8.154205   14.194353    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.600502    6.669022   16.297048    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.309279    8.896891   16.301273    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020064    6.663180   16.294229    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305615    1.479048   14.196137    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594685    3.704909   14.196620    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.178142    4.441656   16.292887    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.596612    2.217410   16.295116    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168007    5.929647   14.195298    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452222    8.152305   14.192386    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.736783    8.893848   16.285174    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457421    6.663618   16.297968    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.169185    8.894384   16.281491    ( 0.0000,  0.0000,  0.0000)
  48 H      0.255671    1.258893   20.061894    ( 0.0000,  0.0000,  0.0000)
  49 H      7.122365    2.125790   19.046203    ( 0.0000,  0.0000,  0.0000)
  50 H      5.803727    2.246747   20.738157    ( 0.0000,  0.0000,  0.0000)
  51 H      2.849644    4.298850   19.836584    ( 0.0000,  0.0000,  0.0000)
  52 H      3.782136    4.192924   18.507059    ( 0.0000,  0.0000,  0.0000)
  53 H      0.647002    3.580716   20.075291    ( 0.0000,  0.0000,  0.0000)
  54 H      0.974537    4.671970   18.997666    ( 0.0000,  0.0000,  0.0000)
  55 H      4.398148    1.426279   20.650143    ( 0.0000,  0.0000,  0.0000)
  56 H      4.347571    3.192714   20.167852    ( 0.0000,  0.0000,  0.0000)
  57 H      0.472244    5.918371   20.760261    ( 0.0000,  0.0000,  0.0000)
  58 H      6.797193    6.693130   20.972745    ( 0.0000,  0.0000,  0.0000)
  59 H      2.809481    8.772404   20.047861    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003846    8.884652   19.021754    ( 0.0000,  0.0000,  0.0000)
  61 H      0.660125    7.913345   20.424173    ( 0.0000,  0.0000,  0.0000)
  62 H      0.986498    8.560272   18.966242    ( 0.0000,  0.0000,  0.0000)
  63 H      4.722896    5.749530   20.404466    ( 0.0000,  0.0000,  0.0000)
  64 H      4.633659    7.322709   20.535200    ( 0.0000,  0.0000,  0.0000)
  65 O      7.399513    2.124328   20.005223    ( 0.0000,  0.0000,  0.0000)
  66 O      3.832173    4.218023   19.548207    ( 0.0000,  0.0000,  0.0000)
  67 O      1.113918    8.761734   19.932369    ( 0.0000,  0.0000,  0.0000)
  68 O      4.794537    2.352420   20.875273    ( 0.0000,  0.0000,  0.0000)
  69 O      0.094475    6.785682   21.080548    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830273    8.866565   20.002365    ( 0.0000,  0.0000,  0.0000)
  71 O      1.148892    4.457291   19.956856    ( 0.0000,  0.0000,  0.0000)
  72 O      5.140132    6.521637   20.856565    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:04:31  -4.71   +inf  -266.735329    3             
iter:   2  03:05:34  -5.58  -3.68  -266.734950    3             
iter:   3  03:06:37  -6.18  -3.83  -266.734381    2             
iter:   4  03:07:40  -5.61  -4.02  -266.734321    2             
iter:   5  03:08:43  -6.25  -4.19  -266.734297    3             
iter:   6  03:09:46  -6.34  -4.37  -266.734205    2             
iter:   7  03:10:49  -6.17  -4.51  -266.734207    2             
iter:   8  03:11:52  -7.25  -4.64  -266.734190    2             
iter:   9  03:12:55  -6.95  -4.62  -266.734168    2             
iter:  10  03:13:58  -7.17  -4.89  -266.734159    2             
iter:  11  03:15:01  -8.06  -5.01  -266.734168    2             

Converged after 11 iterations.

Dipole moment: (25.732587, 18.047521, 0.098294) |e|*Ang

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

Kinetic:       -620.469245
Potential:     +465.177243
External:        +0.000000
XC:            -122.122345
Entropy (-ST):   -0.552999
Local:          +10.956679
--------------------------
Free energy:   -267.010667
Extrapolated:  -266.734168

Fermi level: -2.24590

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.49324    0.23056
  0   295     -2.45306    0.22203
  0   296     -2.43119    0.21612
  0   297     -2.28245    0.14760

  1   294     -2.54764    0.23834
  1   295     -2.53427    0.23676
  1   296     -2.48230    0.22851
  1   297     -2.37644    0.19669



Forces in eV/Ang:
  0 Cu    0.00197   -0.00090    0.03955
  1 Cu    0.00218    0.00087    0.04606
  2 Cu   -0.00181   -0.00152    0.04090
  3 Cu    0.00089    0.00313    0.04520
  4 Cu    0.01228    0.00098   -0.01757
  5 Cu    0.00699   -0.00194   -0.02278
  6 Cu   -0.00226    0.00577   -0.00694
  7 Cu   -0.00175   -0.00529   -0.01245
  8 Cu    0.00428    0.00012   -0.00011
  9 Cu   -0.03114   -0.01569    0.00406
 10 Cu    0.00553   -0.01569   -0.01026
 11 Cu    0.03140   -0.01504   -0.02516
 12 Cu    0.00468   -0.00106    0.04274
 13 Cu   -0.00547   -0.00816    0.04528
 14 Cu    0.01982    0.00857   -0.28714
 15 Cu   -0.00096   -0.00951    0.02767
 16 Cu   -0.00069    0.00022    0.04439
 17 Cu    0.00220    0.00333    0.03692
 18 Cu   -0.00012    0.00120    0.04343
 19 Cu   -0.00105    0.00306    0.04412
 20 Cu   -0.00171   -0.01048   -0.01991
 21 Cu    0.00513   -0.00405   -0.00047
 22 Cu   -0.00499    0.00380   -0.01606
 23 Cu   -0.00235    0.03788   -0.00511
 24 Cu    0.00623   -0.00665    0.00140
 25 Cu    0.01161    0.00148   -0.00897
 26 Cu    0.00308    0.00717    0.00769
 27 Cu   -0.00573   -0.00849    0.01249
 28 Cu   -0.00324    0.00285    0.01250
 29 Cu    0.01578    0.02029    0.03330
 30 Cu    0.00104    0.00092    0.04455
 31 Cu   -0.00215   -0.00029    0.03998
 32 Cu    0.00321    0.00064   -0.01333
 33 Cu    0.00145    0.00197   -0.02973
 34 Cu   -0.00380    0.00498    0.00799
 35 Cu   -0.01073   -0.00155   -0.00368
 36 Cu   -0.03606    0.00347    0.02907
 37 Cu   -0.00587   -0.00410    0.01456
 38 Cu    0.00210    0.00302    0.04458
 39 Cu   -0.00011    0.00148    0.04596
 40 Cu   -0.00276   -0.00110   -0.02984
 41 Cu    0.00916   -0.00823   -0.01781
 42 Cu    0.00634    0.00030   -0.01846
 43 Cu   -0.00417   -0.00053   -0.00458
 44 Cu   -0.00003   -0.00220    0.00014
 45 Cu    0.00920    0.00440    0.01901
 46 Cu   -0.02280    0.01834    0.03907
 47 Cu    0.00150    0.00421    0.01387
 48 H    -0.09986    0.01103    0.05488
 49 H     0.07423    0.02173   -0.02500
 50 H    -0.07200    0.08007   -0.22801
 51 H    -0.08927   -0.04471   -0.13927
 52 H     0.22140   -0.14607    0.72475
 53 H     0.03069   -0.01839   -0.00471
 54 H    -0.02267    0.00723   -0.02688
 55 H    -0.07513    0.08045   -0.26370
 56 H     0.17476   -0.29683    0.12185
 57 H    -0.00137   -0.02585   -0.01854
 58 H     0.03210   -0.03328   -0.00850
 59 H    -0.00574    0.10784    0.00488
 60 H     0.02975    0.02764   -0.02315
 61 H     0.02892    0.03858   -0.03549
 62 H     0.02606    0.02267   -0.03535
 63 H    -0.02125   -0.02065   -0.16383
 64 H     0.00774   -0.02762    0.01530
 65 O    -0.13170    0.01696   -0.05717
 66 O    -0.04665   -0.06499   -0.05040
 67 O     0.00890    0.02838    0.04014
 68 O    -0.10143    0.11274   -0.34116
 69 O    -0.03831   -0.02730    0.02640
 70 O     0.03175    0.09780    0.03558
 71 O     0.03336    0.00295   -0.01349
 72 O    -0.02058    0.12926    0.02088

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168734    1.481357   14.195052    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.458873    3.706114   14.196588    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736728    1.482369   14.198268    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017086    3.706482   14.207751    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.311469    4.438893   16.300130    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.026301    2.219234   16.306960    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.734634    4.438138   16.351694    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.457373    2.220841   16.301420    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736682    5.920000   14.202286    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021531    8.154350   14.197654    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305562    5.927625   14.202692    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588755    8.154224   14.194358    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.600499    6.668996   16.297041    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.309287    8.896887   16.301258    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020135    6.663231   16.294316    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305600    1.479071   14.196152    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594673    3.704911   14.196625    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.178066    4.441663   16.292970    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.596613    2.217387   16.295093    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168018    5.929631   14.195293    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452236    8.152267   14.192386    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.736824    8.893847   16.285167    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457370    6.663670   16.298079    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.169204    8.894387   16.281482    ( 0.0000,  0.0000,  0.0000)
  48 H      0.255540    1.258886   20.062006    ( 0.0000,  0.0000,  0.0000)
  49 H      7.122442    2.125766   19.046278    ( 0.0000,  0.0000,  0.0000)
  50 H      5.803656    2.246574   20.738211    ( 0.0000,  0.0000,  0.0000)
  51 H      2.849451    4.298778   19.836542    ( 0.0000,  0.0000,  0.0000)
  52 H      3.782151    4.192813   18.507104    ( 0.0000,  0.0000,  0.0000)
  53 H      0.647059    3.580662   20.075314    ( 0.0000,  0.0000,  0.0000)
  54 H      0.974521    4.671988   18.997648    ( 0.0000,  0.0000,  0.0000)
  55 H      4.398267    1.426240   20.650092    ( 0.0000,  0.0000,  0.0000)
  56 H      4.347514    3.193026   20.167839    ( 0.0000,  0.0000,  0.0000)
  57 H      0.472203    5.918295   20.760267    ( 0.0000,  0.0000,  0.0000)
  58 H      6.797193    6.693017   20.972739    ( 0.0000,  0.0000,  0.0000)
  59 H      2.809439    8.772531   20.047861    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003921    8.884711   19.021732    ( 0.0000,  0.0000,  0.0000)
  61 H      0.660113    7.913274   20.424126    ( 0.0000,  0.0000,  0.0000)
  62 H      0.986524    8.560157   18.966160    ( 0.0000,  0.0000,  0.0000)
  63 H      4.722826    5.749338   20.404136    ( 0.0000,  0.0000,  0.0000)
  64 H      4.633654    7.322534   20.535281    ( 0.0000,  0.0000,  0.0000)
  65 O      7.399428    2.124394   20.005040    ( 0.0000,  0.0000,  0.0000)
  66 O      3.832028    4.218063   19.548270    ( 0.0000,  0.0000,  0.0000)
  67 O      1.113914    8.761657   19.932455    ( 0.0000,  0.0000,  0.0000)
  68 O      4.794519    2.352326   20.875154    ( 0.0000,  0.0000,  0.0000)
  69 O      0.094315    6.785629   21.080585    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830325    8.866430   20.002439    ( 0.0000,  0.0000,  0.0000)
  71 O      1.148883    4.457349   19.956883    ( 0.0000,  0.0000,  0.0000)
  72 O      5.140156    6.521879   20.856563    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:17:09  -6.54   +inf  -266.734585    2             
iter:   2  03:18:12  -6.73  -4.30  -266.734493    2             
iter:   3  03:19:15  -7.52  -4.43  -266.734496    2             

Converged after 3 iterations.

Dipole moment: (25.737049, 18.057445, 0.097466) |e|*Ang

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

Kinetic:       -620.676671
Potential:     +465.363420
External:        +0.000000
XC:            -122.099040
Entropy (-ST):   -0.552967
Local:          +10.954278
--------------------------
Free energy:   -267.010979
Extrapolated:  -266.734496

Fermi level: -2.24639

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.49369    0.23056
  0   295     -2.45348    0.22201
  0   296     -2.43166    0.21611
  0   297     -2.28292    0.14758

  1   294     -2.54813    0.23834
  1   295     -2.53479    0.23676
  1   296     -2.48281    0.22851
  1   297     -2.37690    0.19667



Forces in eV/Ang:
  0 Cu    0.00199   -0.00097    0.03959
  1 Cu    0.00227    0.00064    0.04655
  2 Cu   -0.00202   -0.00148    0.04078
  3 Cu    0.00076    0.00299    0.04578
  4 Cu    0.01235    0.00040   -0.01698
  5 Cu    0.00710   -0.00203   -0.02228
  6 Cu   -0.00240    0.00605   -0.00605
  7 Cu   -0.00202   -0.00523   -0.01213
  8 Cu    0.00383    0.00051    0.00128
  9 Cu   -0.02990   -0.01496    0.00533
 10 Cu    0.00540   -0.01434   -0.00817
 11 Cu    0.03022   -0.01471   -0.02319
 12 Cu    0.00605   -0.00299    0.04459
 13 Cu   -0.00365   -0.00842    0.04651
 14 Cu    0.01989    0.00650   -0.28293
 15 Cu   -0.00187   -0.00931    0.02857
 16 Cu   -0.00088    0.00012    0.04491
 17 Cu    0.00227    0.00385    0.03700
 18 Cu   -0.00022    0.00128    0.04391
 19 Cu   -0.00121    0.00333    0.04441
 20 Cu   -0.00213   -0.01081   -0.01969
 21 Cu    0.00543   -0.00371    0.00027
 22 Cu   -0.00506    0.00342   -0.01522
 23 Cu   -0.00241    0.03648   -0.00490
 24 Cu    0.00563   -0.00630    0.00218
 25 Cu    0.01041    0.00071   -0.00741
 26 Cu    0.00298    0.00693    0.00875
 27 Cu   -0.00627   -0.00877    0.01663
 28 Cu   -0.00375    0.00450    0.01681
 29 Cu    0.01634    0.02089    0.03389
 30 Cu    0.00123    0.00098    0.04426
 31 Cu   -0.00212   -0.00079    0.03995
 32 Cu    0.00341    0.00088   -0.01347
 33 Cu    0.00147    0.00200   -0.02892
 34 Cu   -0.00363    0.00517    0.00987
 35 Cu   -0.01054   -0.00172   -0.00223
 36 Cu   -0.03751    0.00167    0.03022
 37 Cu   -0.00678   -0.00276    0.01923
 38 Cu    0.00238    0.00295    0.04504
 39 Cu   -0.00003    0.00164    0.04628
 40 Cu   -0.00221   -0.00132   -0.02934
 41 Cu    0.00906   -0.00826   -0.01669
 42 Cu    0.00621    0.00081   -0.01765
 43 Cu   -0.00326   -0.00115   -0.00334
 44 Cu    0.00042   -0.00203    0.00015
 45 Cu    0.01013    0.00555    0.02255
 46 Cu   -0.02279    0.01838    0.03838
 47 Cu    0.00065    0.00544    0.01753
 48 H    -0.10259    0.01510    0.05349
 49 H     0.07153    0.02194   -0.03429
 50 H    -0.07105    0.08050   -0.22798
 51 H    -0.09068   -0.04494   -0.13871
 52 H     0.22156   -0.14654    0.72542
 53 H     0.03040   -0.01819   -0.00529
 54 H    -0.02304    0.00692   -0.02649
 55 H    -0.07585    0.07966   -0.26347
 56 H     0.17428   -0.29763    0.12032
 57 H    -0.00335   -0.02291   -0.01730
 58 H     0.02891   -0.03294   -0.00876
 59 H    -0.00462    0.10704    0.00479
 60 H     0.02915    0.02715   -0.02001
 61 H     0.02847    0.03729   -0.03452
 62 H     0.02678    0.02300   -0.03003
 63 H    -0.01358   -0.00372   -0.15616
 64 H     0.00250   -0.01646    0.01191
 65 O    -0.12831    0.01097   -0.05485
 66 O    -0.03042   -0.08054   -0.05319
 67 O     0.01302    0.01915    0.03966
 68 O    -0.08953    0.10090   -0.32741
 69 O    -0.03886   -0.03207    0.02852
 70 O     0.03177    0.10252    0.03252
 71 O     0.03610    0.00027   -0.01285
 72 O    -0.02210    0.13981    0.01432

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168812    1.481373   14.195056    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.458752    3.706043   14.196635    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736770    1.482299   14.198207    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017219    3.706438   14.207682    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.311563    4.438891   16.300311    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.026313    2.219164   16.307122    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.734711    4.438146   16.350776    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.457404    2.220771   16.301569    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736688    5.920143   14.202316    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021568    8.154264   14.197653    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305614    5.927611   14.202633    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588788    8.154259   14.194370    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.600490    6.668944   16.297039    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.309302    8.896884   16.301240    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020281    6.663335   16.294494    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305569    1.479118   14.196188    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594651    3.704915   14.196640    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.177909    4.441670   16.293139    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.596613    2.217343   16.295060    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168044    5.929596   14.195286    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452265    8.152192   14.192386    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.736909    8.893849   16.285162    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457266    6.663773   16.298299    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.169240    8.894396   16.281473    ( 0.0000,  0.0000,  0.0000)
  48 H      0.255268    1.258884   20.062227    ( 0.0000,  0.0000,  0.0000)
  49 H      7.122587    2.125720   19.046401    ( 0.0000,  0.0000,  0.0000)
  50 H      5.803518    2.246229   20.738317    ( 0.0000,  0.0000,  0.0000)
  51 H      2.849060    4.298632   19.836458    ( 0.0000,  0.0000,  0.0000)
  52 H      3.782182    4.192589   18.507200    ( 0.0000,  0.0000,  0.0000)
  53 H      0.647173    3.580555   20.075358    ( 0.0000,  0.0000,  0.0000)
  54 H      0.974488    4.672025   18.997615    ( 0.0000,  0.0000,  0.0000)
  55 H      4.398502    1.426159   20.649990    ( 0.0000,  0.0000,  0.0000)
  56 H      4.347398    3.193646   20.167810    ( 0.0000,  0.0000,  0.0000)
  57 H      0.472116    5.918152   20.760281    ( 0.0000,  0.0000,  0.0000)
  58 H      6.797185    6.692793   20.972727    ( 0.0000,  0.0000,  0.0000)
  59 H      2.809359    8.772786   20.047860    ( 0.0000,  0.0000,  0.0000)
  60 H      4.004071    8.884827   19.021697    ( 0.0000,  0.0000,  0.0000)
  61 H      0.660089    7.913129   20.424036    ( 0.0000,  0.0000,  0.0000)
  62 H      0.986578    8.559929   18.966009    ( 0.0000,  0.0000,  0.0000)
  63 H      4.722705    5.748999   20.403495    ( 0.0000,  0.0000,  0.0000)
  64 H      4.633628    7.322214   20.535435    ( 0.0000,  0.0000,  0.0000)
  65 O      7.399268    2.124509   20.004682    ( 0.0000,  0.0000,  0.0000)
  66 O      3.831783    4.218099   19.548389    ( 0.0000,  0.0000,  0.0000)
  67 O      1.113916    8.761476   19.932625    ( 0.0000,  0.0000,  0.0000)
  68 O      4.794516    2.352103   20.874952    ( 0.0000,  0.0000,  0.0000)
  69 O      0.093992    6.785510   21.080666    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830430    8.866174   20.002580    ( 0.0000,  0.0000,  0.0000)
  71 O      1.148873    4.457458   19.956938    ( 0.0000,  0.0000,  0.0000)
  72 O      5.140199    6.522397   20.856539    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:25:09  -5.74   +inf  -266.735519    2             
iter:   2  03:26:12  -5.59  -3.77  -266.735597    2             
iter:   3  03:27:15  -6.44  -3.90  -266.734981    2             
iter:   4  03:28:18  -6.82  -4.53  -266.735005    2             
iter:   5  03:29:21  -7.62  -4.83  -266.735039    2             

Converged after 5 iterations.

Dipole moment: (25.749886, 18.075894, 0.095995) |e|*Ang

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

Kinetic:       -620.745669
Potential:     +465.423076
External:        +0.000000
XC:            -122.090035
Entropy (-ST):   -0.552931
Local:          +10.954055
--------------------------
Free energy:   -267.011504
Extrapolated:  -266.735039

Fermi level: -2.24702

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.49429    0.23055
  0   295     -2.45407    0.22200
  0   296     -2.43229    0.21611
  0   297     -2.28355    0.14759

  1   294     -2.54875    0.23834
  1   295     -2.53543    0.23676
  1   296     -2.48345    0.22852
  1   297     -2.37764    0.19672



Forces in eV/Ang:
  0 Cu    0.00195   -0.00098    0.04078
  1 Cu    0.00230    0.00042    0.04777
  2 Cu   -0.00193   -0.00145    0.04191
  3 Cu    0.00075    0.00273    0.04697
  4 Cu    0.01214    0.00099   -0.01582
  5 Cu    0.00711   -0.00192   -0.02154
  6 Cu   -0.00236    0.00582   -0.00521
  7 Cu   -0.00180   -0.00522   -0.01116
  8 Cu    0.00339    0.00018    0.00185
  9 Cu   -0.02969   -0.01474    0.00506
 10 Cu    0.00525   -0.01446   -0.00734
 11 Cu    0.02993   -0.01453   -0.02300
 12 Cu    0.00416   -0.00185    0.04502
 13 Cu   -0.00507   -0.00729    0.04703
 14 Cu    0.01923    0.00772   -0.27553
 15 Cu   -0.00148   -0.00871    0.03029
 16 Cu   -0.00085    0.00009    0.04632
 17 Cu    0.00230    0.00400    0.03814
 18 Cu   -0.00019    0.00135    0.04568
 19 Cu   -0.00131    0.00357    0.04572
 20 Cu   -0.00209   -0.01056   -0.01878
 21 Cu    0.00476   -0.00398    0.00116
 22 Cu   -0.00481    0.00329   -0.01418
 23 Cu   -0.00236    0.03580   -0.00415
 24 Cu    0.00580   -0.00569    0.00306
 25 Cu    0.01064    0.00080   -0.00620
 26 Cu    0.00299    0.00683    0.00949
 27 Cu   -0.00567   -0.00812    0.01770
 28 Cu   -0.00309    0.00361    0.01688
 29 Cu    0.01467    0.01916    0.03574
 30 Cu    0.00118    0.00105    0.04551
 31 Cu   -0.00214   -0.00095    0.04136
 32 Cu    0.00324    0.00101   -0.01224
 33 Cu    0.00163    0.00210   -0.02783
 34 Cu   -0.00319    0.00465    0.00984
 35 Cu   -0.01031   -0.00172   -0.00181
 36 Cu   -0.03491    0.00247    0.03177
 37 Cu   -0.00566   -0.00315    0.01794
 38 Cu    0.00232    0.00293    0.04661
 39 Cu    0.00005    0.00193    0.04759
 40 Cu   -0.00219   -0.00134   -0.02849
 41 Cu    0.00907   -0.00850   -0.01636
 42 Cu    0.00666    0.00031   -0.01653
 43 Cu   -0.00368   -0.00105   -0.00226
 44 Cu    0.00015   -0.00144    0.00176
 45 Cu    0.00880    0.00491    0.02485
 46 Cu   -0.02162    0.01718    0.04092
 47 Cu    0.00112    0.00482    0.01944
 48 H    -0.10277    0.01654    0.05227
 49 H     0.06518    0.02176   -0.05614
 50 H    -0.06742    0.08233   -0.22875
 51 H    -0.09072   -0.04415   -0.13806
 52 H     0.22130   -0.14597    0.72552
 53 H     0.03214   -0.01383   -0.00593
 54 H    -0.02266    0.00662   -0.02342
 55 H    -0.08107    0.07389   -0.26550
 56 H     0.17353   -0.30075    0.12022
 57 H    -0.00521   -0.01855   -0.01528
 58 H     0.01848   -0.03309   -0.00980
 59 H     0.00076    0.10641    0.00450
 60 H     0.02702    0.02640   -0.01106
 61 H     0.02788    0.03655   -0.03297
 62 H     0.02892    0.02607   -0.01693
 63 H     0.00564    0.03162   -0.13434
 64 H    -0.01159    0.00542    0.00293
 65 O    -0.11683    0.00759   -0.02580
 66 O    -0.03112   -0.07680   -0.05433
 67 O     0.00955    0.02229    0.02172
 68 O    -0.09391    0.11630   -0.32791
 69 O    -0.02170   -0.03710    0.02667
 70 O     0.02503    0.10532    0.02033
 71 O     0.03356   -0.00357   -0.01631
 72 O    -0.02985    0.05878    0.00152

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168929    1.481397   14.195066    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.458568    3.705934   14.196708    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736834    1.482192   14.198120    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017421    3.706372   14.207578    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.311703    4.438888   16.300592    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.026331    2.219060   16.307374    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.734827    4.438157   16.349397    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.457452    2.220665   16.301805    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736698    5.920359   14.202366    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021625    8.154134   14.197655    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305693    5.927588   14.202549    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588839    8.154314   14.194392    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.600479    6.668866   16.297045    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.309325    8.896880   16.301219    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020500    6.663489   16.294773    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305525    1.479187   14.196247    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594618    3.704922   14.196666    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.177675    4.441682   16.293406    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.596615    2.217277   16.295012    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168084    5.929541   14.195281    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452310    8.152080   14.192391    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.737037    8.893851   16.285169    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457111    6.663928   16.298645    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.169296    8.894410   16.281472    ( 0.0000,  0.0000,  0.0000)
  48 H      0.254846    1.258892   20.062560    ( 0.0000,  0.0000,  0.0000)
  49 H      7.122783    2.125648   19.046501    ( 0.0000,  0.0000,  0.0000)
  50 H      5.803320    2.245704   20.738479    ( 0.0000,  0.0000,  0.0000)
  51 H      2.848460    4.298410   19.836332    ( 0.0000,  0.0000,  0.0000)
  52 H      3.782225    4.192245   18.507345    ( 0.0000,  0.0000,  0.0000)
  53 H      0.647353    3.580404   20.075422    ( 0.0000,  0.0000,  0.0000)
  54 H      0.974440    4.672079   18.997577    ( 0.0000,  0.0000,  0.0000)
  55 H      4.398848    1.426015   20.649829    ( 0.0000,  0.0000,  0.0000)
  56 H      4.347214    3.194588   20.167761    ( 0.0000,  0.0000,  0.0000)
  57 H      0.471972    5.917950   20.760311    ( 0.0000,  0.0000,  0.0000)
  58 H      6.797133    6.692448   20.972704    ( 0.0000,  0.0000,  0.0000)
  59 H      2.809254    8.773173   20.047858    ( 0.0000,  0.0000,  0.0000)
  60 H      4.004293    8.885002   19.021678    ( 0.0000,  0.0000,  0.0000)
  61 H      0.660047    7.912900   20.423904    ( 0.0000,  0.0000,  0.0000)
  62 H      0.986669    8.559589   18.965830    ( 0.0000,  0.0000,  0.0000)
  63 H      4.722593    5.748617   20.402593    ( 0.0000,  0.0000,  0.0000)
  64 H      4.633534    7.321809   20.535638    ( 0.0000,  0.0000,  0.0000)
  65 O      7.399068    2.124662   20.004235    ( 0.0000,  0.0000,  0.0000)
  66 O      3.831428    4.218144   19.548562    ( 0.0000,  0.0000,  0.0000)
  67 O      1.113915    8.761195   19.932826    ( 0.0000,  0.0000,  0.0000)
  68 O      4.794514    2.351793   20.874661    ( 0.0000,  0.0000,  0.0000)
  69 O      0.093552    6.785301   21.080788    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830569    8.865793   20.002749    ( 0.0000,  0.0000,  0.0000)
  71 O      1.148851    4.457609   19.957012    ( 0.0000,  0.0000,  0.0000)
  72 O      5.140237    6.522943   20.856452    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:34:30  -4.97   +inf  -266.741412    3             
iter:   2  03:35:33  -4.63  -3.31  -266.740469    2             
iter:   3  03:36:36  -5.52  -3.41  -266.735595    2             
iter:   4  03:37:39  -6.19  -4.34  -266.735631    2             
iter:   5  03:38:42  -7.07  -4.63  -266.735684    2             
iter:   6  03:39:45  -6.63  -4.46  -266.735613    2             
iter:   7  03:40:49  -7.92  -4.93  -266.735619    2             

Converged after 7 iterations.

Dipole moment: (25.767353, 18.103663, 0.096319) |e|*Ang

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

Kinetic:       -620.614970
Potential:     +465.301768
External:        +0.000000
XC:            -122.101067
Entropy (-ST):   -0.552971
Local:          +10.955135
--------------------------
Free energy:   -267.012104
Extrapolated:  -266.735619

Fermi level: -2.24717

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.49454    0.23057
  0   295     -2.45426    0.22201
  0   296     -2.43249    0.21612
  0   297     -2.28379    0.14763

  1   294     -2.54892    0.23834
  1   295     -2.53553    0.23676
  1   296     -2.48361    0.22852
  1   297     -2.37776    0.19670



Forces in eV/Ang:
  0 Cu    0.00198   -0.00090    0.03982
  1 Cu    0.00212    0.00101    0.04643
  2 Cu   -0.00191   -0.00156    0.04147
  3 Cu    0.00090    0.00335    0.04564
  4 Cu    0.01185    0.00105   -0.01684
  5 Cu    0.00664   -0.00198   -0.02209
  6 Cu   -0.00216    0.00547   -0.00680
  7 Cu   -0.00127   -0.00539   -0.01183
  8 Cu    0.00324   -0.00073    0.00055
  9 Cu   -0.02857   -0.01459    0.00404
 10 Cu    0.00476   -0.01382   -0.00733
 11 Cu    0.02854   -0.01442   -0.02351
 12 Cu    0.00200   -0.00186    0.04158
 13 Cu   -0.00650   -0.00567    0.04320
 14 Cu    0.01839    0.00789   -0.27277
 15 Cu   -0.00063   -0.00721    0.02705
 16 Cu   -0.00077    0.00024    0.04468
 17 Cu    0.00222    0.00336    0.03734
 18 Cu   -0.00019    0.00120    0.04397
 19 Cu   -0.00107    0.00292    0.04446
 20 Cu   -0.00130   -0.01027   -0.01933
 21 Cu    0.00478   -0.00386   -0.00012
 22 Cu   -0.00461    0.00378   -0.01572
 23 Cu   -0.00247    0.03496   -0.00462
 24 Cu    0.00643   -0.00510    0.00177
 25 Cu    0.01034    0.00148   -0.00640
 26 Cu    0.00321    0.00677    0.00738
 27 Cu   -0.00507   -0.00789    0.01389
 28 Cu   -0.00288    0.00350    0.01257
 29 Cu    0.01271    0.01723    0.03206
 30 Cu    0.00113    0.00089    0.04509
 31 Cu   -0.00212   -0.00026    0.04042
 32 Cu    0.00328    0.00059   -0.01221
 33 Cu    0.00171    0.00191   -0.02905
 34 Cu   -0.00270    0.00341    0.00792
 35 Cu   -0.00977   -0.00183   -0.00292
 36 Cu   -0.03176    0.00229    0.02872
 37 Cu   -0.00488   -0.00298    0.01362
 38 Cu    0.00225    0.00302    0.04504
 39 Cu   -0.00012    0.00126    0.04636
 40 Cu   -0.00291   -0.00114   -0.02882
 41 Cu    0.00913   -0.00835   -0.01736
 42 Cu    0.00654    0.00012   -0.01749
 43 Cu   -0.00342   -0.00032   -0.00271
 44 Cu   -0.00069   -0.00082    0.00096
 45 Cu    0.00787    0.00493    0.02144
 46 Cu   -0.02007    0.01541    0.03742
 47 Cu    0.00169    0.00469    0.01576
 48 H    -0.10238    0.01839    0.04993
 49 H     0.05790    0.02138   -0.08096
 50 H    -0.06236    0.08582   -0.22985
 51 H    -0.08958   -0.04320   -0.13728
 52 H     0.22126   -0.14538    0.72492
 53 H     0.03383   -0.00852   -0.00698
 54 H    -0.02236    0.00590   -0.02027
 55 H    -0.08809    0.06723   -0.26763
 56 H     0.17277   -0.30597    0.11945
 57 H    -0.00712   -0.01343   -0.01282
 58 H     0.00610   -0.03255   -0.01109
 59 H     0.00716    0.10470    0.00417
 60 H     0.02458    0.02511   -0.00179
 61 H     0.02691    0.03553   -0.03064
 62 H     0.03097    0.03014   -0.00199
 63 H     0.02717    0.07116   -0.10865
 64 H    -0.02723    0.03124   -0.00782
 65 O    -0.10298    0.00372    0.01008
 66 O    -0.03375   -0.07263   -0.05320
 67 O     0.00661    0.02417    0.00096
 68 O    -0.09958    0.13671   -0.32687
 69 O    -0.00053   -0.04154    0.02430
 70 O     0.01666    0.10678    0.00818
 71 O     0.03030   -0.01042   -0.01945
 72 O    -0.03863   -0.03272   -0.01442

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.169088    1.481426   14.195077    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.458323    3.705787   14.196800    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736919    1.482049   14.198003    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017690    3.706282   14.207433    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.311884    4.438884   16.300966    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.026348    2.218925   16.307706    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.734981    4.438172   16.347549    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.457522    2.220529   16.302119    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736711    5.920648   14.202431    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021706    8.153962   14.197655    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305799    5.927560   14.202437    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588909    8.154388   14.194417    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.600466    6.668762   16.297046    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.309360    8.896873   16.301178    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020789    6.663691   16.295145    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305468    1.479276   14.196321    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594576    3.704929   14.196700    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.177371    4.441698   16.293763    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.596622    2.217188   16.294931    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168140    5.929470   14.195276    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452367    8.151931   14.192397    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.737206    8.893854   16.285173    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456908    6.664131   16.299108    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.169374    8.894429   16.281463    ( 0.0000,  0.0000,  0.0000)
  48 H      0.254272    1.258919   20.062999    ( 0.0000,  0.0000,  0.0000)
  49 H      7.123003    2.125547   19.046481    ( 0.0000,  0.0000,  0.0000)
  50 H      5.803082    2.245003   20.738701    ( 0.0000,  0.0000,  0.0000)
  51 H      2.847651    4.298112   19.836169    ( 0.0000,  0.0000,  0.0000)
  52 H      3.782274    4.191779   18.507526    ( 0.0000,  0.0000,  0.0000)
  53 H      0.647603    3.580226   20.075504    ( 0.0000,  0.0000,  0.0000)
  54 H      0.974376    4.672149   18.997546    ( 0.0000,  0.0000,  0.0000)
  55 H      4.399283    1.425779   20.649604    ( 0.0000,  0.0000,  0.0000)
  56 H      4.346954    3.195852   20.167686    ( 0.0000,  0.0000,  0.0000)
  57 H      0.471762    5.917708   20.760369    ( 0.0000,  0.0000,  0.0000)
  58 H      6.796989    6.691980   20.972664    ( 0.0000,  0.0000,  0.0000)
  59 H      2.809148    8.773689   20.047853    ( 0.0000,  0.0000,  0.0000)
  60 H      4.004580    8.885234   19.021713    ( 0.0000,  0.0000,  0.0000)
  61 H      0.659983    7.912579   20.423739    ( 0.0000,  0.0000,  0.0000)
  62 H      0.986806    8.559145   18.965676    ( 0.0000,  0.0000,  0.0000)
  63 H      4.722567    5.748333   20.401514    ( 0.0000,  0.0000,  0.0000)
  64 H      4.633313    7.321406   20.535851    ( 0.0000,  0.0000,  0.0000)
  65 O      7.398883    2.124839   20.003836    ( 0.0000,  0.0000,  0.0000)
  66 O      3.830948    4.218216   19.548800    ( 0.0000,  0.0000,  0.0000)
  67 O      1.113897    8.760814   19.932981    ( 0.0000,  0.0000,  0.0000)
  68 O      4.794493    2.351466   20.874285    ( 0.0000,  0.0000,  0.0000)
  69 O      0.093069    6.784984   21.080945    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830712    8.865283   20.002901    ( 0.0000,  0.0000,  0.0000)
  71 O      1.148804    4.457780   19.957095    ( 0.0000,  0.0000,  0.0000)
  72 O      5.140237    6.523182   20.856239    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:43:52  -5.47   +inf  -266.736853    2             
iter:   2  03:44:55  -5.57  -3.75  -266.736928    2             
iter:   3  03:45:59  -6.47  -3.85  -266.736301    2             
iter:   4  03:47:02  -6.39  -4.42  -266.736328    2             
iter:   5  03:48:05  -7.45  -4.64  -266.736310    2             

Converged after 5 iterations.

Dipole moment: (25.784907, 18.141411, 0.095253) |e|*Ang

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

Kinetic:       -620.643200
Potential:     +465.325929
External:        +0.000000
XC:            -122.095179
Entropy (-ST):   -0.552965
Local:          +10.952623
--------------------------
Free energy:   -267.012792
Extrapolated:  -266.736310

Fermi level: -2.24795

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.49534    0.23057
  0   295     -2.45500    0.22200
  0   296     -2.43328    0.21613
  0   297     -2.28462    0.14766

  1   294     -2.54971    0.23834
  1   295     -2.53631    0.23676
  1   296     -2.48442    0.22852
  1   297     -2.37854    0.19671



Forces in eV/Ang:
  0 Cu    0.00197   -0.00071    0.03981
  1 Cu    0.00196    0.00124    0.04637
  2 Cu   -0.00207   -0.00154    0.04187
  3 Cu    0.00097    0.00368    0.04571
  4 Cu    0.01151    0.00053   -0.01642
  5 Cu    0.00625   -0.00203   -0.02145
  6 Cu   -0.00215    0.00521   -0.00681
  7 Cu   -0.00099   -0.00546   -0.01138
  8 Cu    0.00274   -0.00146    0.00068
  9 Cu   -0.02567   -0.01334    0.00462
 10 Cu    0.00365   -0.01171   -0.00481
 11 Cu    0.02514   -0.01362   -0.02157
 12 Cu   -0.00035   -0.00180    0.03982
 13 Cu   -0.00804   -0.00337    0.04135
 14 Cu    0.01626    0.00802   -0.26172
 15 Cu   -0.00020   -0.00503    0.02509
 16 Cu   -0.00080    0.00030    0.04437
 17 Cu    0.00225    0.00324    0.03756
 18 Cu   -0.00030    0.00103    0.04363
 19 Cu   -0.00090    0.00268    0.04435
 20 Cu   -0.00079   -0.01012   -0.01909
 21 Cu    0.00496   -0.00351    0.00008
 22 Cu   -0.00439    0.00391   -0.01547
 23 Cu   -0.00284    0.03216   -0.00369
 24 Cu    0.00599   -0.00391    0.00187
 25 Cu    0.00870    0.00150   -0.00412
 26 Cu    0.00344    0.00604    0.00698
 27 Cu   -0.00406   -0.00791    0.01465
 28 Cu   -0.00334    0.00314    0.01323
 29 Cu    0.00902    0.01471    0.02996
 30 Cu    0.00130    0.00085    0.04532
 31 Cu   -0.00202   -0.00015    0.04030
 32 Cu    0.00350    0.00027   -0.01179
 33 Cu    0.00193    0.00165   -0.02873
 34 Cu   -0.00210    0.00207    0.00696
 35 Cu   -0.00870   -0.00181   -0.00283
 36 Cu   -0.02735    0.00224    0.02713
 37 Cu   -0.00388   -0.00149    0.01550
 38 Cu    0.00238    0.00306    0.04481
 39 Cu   -0.00031    0.00094    0.04639
 40 Cu   -0.00318   -0.00105   -0.02809
 41 Cu    0.00903   -0.00807   -0.01670
 42 Cu    0.00632    0.00030   -0.01689
 43 Cu   -0.00225    0.00007   -0.00090
 44 Cu   -0.00121    0.00029    0.00162
 45 Cu    0.00604    0.00444    0.02181
 46 Cu   -0.01739    0.01279    0.03502
 47 Cu    0.00279    0.00416    0.01557
 48 H    -0.10455    0.02011    0.04809
 49 H     0.05298    0.02097   -0.09901
 50 H    -0.05804    0.08602   -0.23056
 51 H    -0.09039   -0.04407   -0.13686
 52 H     0.22110   -0.14679    0.72624
 53 H     0.03533   -0.00500   -0.00798
 54 H    -0.02281    0.00577   -0.01756
 55 H    -0.09145    0.06192   -0.26930
 56 H     0.16999   -0.30763    0.11594
 57 H    -0.00993   -0.01132   -0.01077
 58 H    -0.00436   -0.03295   -0.01183
 59 H     0.01166    0.10394    0.00458
 60 H     0.02435    0.02461    0.00490
 61 H     0.02583    0.03427   -0.02861
 62 H     0.03282    0.03120    0.00952
 63 H     0.04162    0.09854   -0.09590
 64 H    -0.03759    0.04933   -0.01339
 65 O    -0.09499   -0.00612    0.02465
 66 O    -0.01629   -0.09374   -0.05545
 67 O     0.00921    0.01690   -0.00505
 68 O    -0.08705    0.12480   -0.31028
 69 O     0.00448   -0.04871    0.02602
 70 O     0.01620    0.11342    0.00314
 71 O     0.03428   -0.01448   -0.02002
 72 O    -0.04141   -0.05255   -0.02374

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.169280    1.481455   14.195088    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.458035    3.705611   14.196910    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737019    1.481884   14.197872    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018007    3.706173   14.207256    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.312093    4.438880   16.301414    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.026360    2.218772   16.308101    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735161    4.438190   16.345333    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.457612    2.220374   16.302495    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736725    5.920992   14.202513    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021807    8.153757   14.197653    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305923    5.927526   14.202310    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588998    8.154477   14.194441    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.600455    6.668635   16.297044    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.309404    8.896864   16.301122    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021125    6.663925   16.295588    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305402    1.479375   14.196404    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594530    3.704938   14.196739    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.177025    4.441716   16.294192    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.596639    2.217083   16.294828    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168213    5.929385   14.195277    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452434    8.151755   14.192407    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.737405    8.893857   16.285176    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456673    6.664366   16.299664    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.169477    8.894450   16.281448    ( 0.0000,  0.0000,  0.0000)
  48 H      0.253558    1.258970   20.063522    ( 0.0000,  0.0000,  0.0000)
  49 H      7.123223    2.125420   19.046285    ( 0.0000,  0.0000,  0.0000)
  50 H      5.802829    2.244151   20.738971    ( 0.0000,  0.0000,  0.0000)
  51 H      2.846662    4.297744   19.835972    ( 0.0000,  0.0000,  0.0000)
  52 H      3.782326    4.191198   18.507750    ( 0.0000,  0.0000,  0.0000)
  53 H      0.647919    3.580038   20.075596    ( 0.0000,  0.0000,  0.0000)
  54 H      0.974298    4.672232   18.997536    ( 0.0000,  0.0000,  0.0000)
  55 H      4.399785    1.425445   20.649317    ( 0.0000,  0.0000,  0.0000)
  56 H      4.346617    3.197380   20.167578    ( 0.0000,  0.0000,  0.0000)
  57 H      0.471481    5.917439   20.760457    ( 0.0000,  0.0000,  0.0000)
  58 H      6.796725    6.691403   20.972607    ( 0.0000,  0.0000,  0.0000)
  59 H      2.809055    8.774315   20.047846    ( 0.0000,  0.0000,  0.0000)
  60 H      4.004922    8.885511   19.021819    ( 0.0000,  0.0000,  0.0000)
  61 H      0.659895    7.912174   20.423553    ( 0.0000,  0.0000,  0.0000)
  62 H      0.986990    8.558616   18.965588    ( 0.0000,  0.0000,  0.0000)
  63 H      4.722668    5.748236   20.400332    ( 0.0000,  0.0000,  0.0000)
  64 H      4.632944    7.321073   20.536053    ( 0.0000,  0.0000,  0.0000)
  65 O      7.398743    2.124996   20.003541    ( 0.0000,  0.0000,  0.0000)
  66 O      3.830427    4.218231   19.549082    ( 0.0000,  0.0000,  0.0000)
  67 O      1.113876    8.760320   19.933072    ( 0.0000,  0.0000,  0.0000)
  68 O      4.794500    2.351082   20.873893    ( 0.0000,  0.0000,  0.0000)
  69 O      0.092569    6.784544   21.081140    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830857    8.864684   20.003019    ( 0.0000,  0.0000,  0.0000)
  71 O      1.148747    4.457952   19.957185    ( 0.0000,  0.0000,  0.0000)
  72 O      5.140193    6.523078   20.855883    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:53:14  -5.14   +inf  -266.738434    2             
iter:   2  03:54:17  -5.30  -3.63  -266.738274    2             
iter:   3  03:55:20  -6.15  -3.73  -266.737124    2             
iter:   4  03:56:23  -6.01  -4.36  -266.737092    2             
iter:   5  03:57:27  -7.25  -4.60  -266.737089    2             
iter:   6  03:58:30  -7.17  -4.67  -266.737068    2             
iter:   7  03:59:33  -7.33  -4.90  -266.737074    2             
iter:   8  04:00:36  -8.15  -5.04  -266.737070    2             

Converged after 8 iterations.

Dipole moment: (25.804408, 18.187774, 0.094923) |e|*Ang

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

Kinetic:       -620.572725
Potential:     +465.258326
External:        +0.000000
XC:            -122.101735
Entropy (-ST):   -0.552994
Local:          +10.955560
--------------------------
Free energy:   -267.013567
Extrapolated:  -266.737070

Fermi level: -2.24843

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.49593    0.23059
  0   295     -2.45549    0.22200
  0   296     -2.43382    0.21615
  0   297     -2.28514    0.14769

  1   294     -2.55019    0.23834
  1   295     -2.53673    0.23675
  1   296     -2.48491    0.22853
  1   297     -2.37897    0.19669



Forces in eV/Ang:
  0 Cu    0.00180   -0.00107    0.03981
  1 Cu    0.00228    0.00073    0.04680
  2 Cu   -0.00176   -0.00156    0.04088
  3 Cu    0.00069    0.00300    0.04598
  4 Cu    0.01150    0.00178   -0.01677
  5 Cu    0.00693   -0.00213   -0.02323
  6 Cu   -0.00178    0.00580   -0.00792
  7 Cu   -0.00131   -0.00542   -0.01276
  8 Cu    0.00153   -0.00108    0.00047
  9 Cu   -0.02650   -0.01302   -0.00036
 10 Cu    0.00439   -0.01228   -0.00571
 11 Cu    0.02682   -0.01347   -0.02516
 12 Cu    0.00089   -0.00241    0.03710
 13 Cu   -0.00471   -0.00485    0.03989
 14 Cu    0.01705    0.00819   -0.25729
 15 Cu   -0.00177   -0.00637    0.02338
 16 Cu   -0.00072    0.00009    0.04539
 17 Cu    0.00238    0.00362    0.03709
 18 Cu   -0.00029    0.00142    0.04482
 19 Cu   -0.00139    0.00329    0.04469
 20 Cu   -0.00180   -0.01068   -0.02060
 21 Cu    0.00406   -0.00388   -0.00030
 22 Cu   -0.00425    0.00281   -0.01618
 23 Cu   -0.00206    0.03217   -0.00770
 24 Cu    0.00614   -0.00321    0.00177
 25 Cu    0.00917    0.00073   -0.00413
 26 Cu    0.00298    0.00566    0.00765
 27 Cu   -0.00496   -0.00567    0.01341
 28 Cu   -0.00163    0.00375    0.01346
 29 Cu    0.01086    0.01575    0.02699
 30 Cu    0.00115    0.00096    0.04451
 31 Cu   -0.00207   -0.00054    0.04034
 32 Cu    0.00332    0.00151   -0.01306
 33 Cu    0.00156    0.00250   -0.02960
 34 Cu   -0.00148    0.00219    0.00713
 35 Cu   -0.00917   -0.00164   -0.00340
 36 Cu   -0.02913    0.00169    0.02472
 37 Cu   -0.00505   -0.00272    0.01496
 38 Cu    0.00228    0.00293    0.04576
 39 Cu    0.00006    0.00168    0.04663
 40 Cu   -0.00203   -0.00179   -0.02980
 41 Cu    0.00909   -0.00880   -0.01862
 42 Cu    0.00722   -0.00028   -0.01706
 43 Cu   -0.00339   -0.00052   -0.00189
 44 Cu   -0.00055    0.00072    0.00123
 45 Cu    0.00704    0.00399    0.02002
 46 Cu   -0.01780    0.01354    0.03179
 47 Cu    0.00036    0.00442    0.01539
 48 H    -0.09957    0.01847    0.04445
 49 H     0.05030    0.02054   -0.10611
 50 H    -0.05086    0.09378   -0.23274
 51 H    -0.08400   -0.04243   -0.13612
 52 H     0.22140   -0.14556    0.72768
 53 H     0.03520   -0.00078   -0.00930
 54 H    -0.02310    0.00460   -0.01528
 55 H    -0.10097    0.05910   -0.27074
 56 H     0.16966   -0.31730    0.11465
 57 H    -0.00873   -0.01065   -0.01017
 58 H    -0.01098   -0.03095   -0.01259
 59 H     0.01664    0.09977    0.00349
 60 H     0.02182    0.02237    0.00776
 61 H     0.02521    0.03393   -0.02610
 62 H     0.03281    0.03517    0.01577
 63 H     0.04759    0.10919   -0.08341
 64 H    -0.04123    0.05791   -0.01775
 65 O    -0.09054    0.00024    0.04320
 66 O    -0.03380   -0.07558   -0.05667
 67 O     0.00351    0.02478   -0.02021
 68 O    -0.10551    0.15719   -0.31998
 69 O     0.01952   -0.04044    0.02275
 70 O     0.00689    0.11205   -0.00347
 71 O     0.02894   -0.02197   -0.02558
 72 O    -0.04804   -0.10431   -0.02698

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.169496    1.481485   14.195100    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.457706    3.705411   14.197015    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737134    1.481696   14.197723    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018371    3.706050   14.207035    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.312330    4.438873   16.301913    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.026381    2.218599   16.308542    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735366    4.438208   16.342827    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.457715    2.220200   16.302918    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736745    5.921383   14.202591    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021926    8.153527   14.197648    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306063    5.927485   14.202170    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589102    8.154576   14.194468    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.600445    6.668499   16.297035    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.309461    8.896855   16.301053    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021510    6.664190   16.296080    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305332    1.479483   14.196495    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594479    3.704948   14.196781    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.176638    4.441735   16.294674    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.596659    2.216960   16.294704    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168298    5.929286   14.195280    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452510    8.151558   14.192417    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.737633    8.893858   16.285170    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456410    6.664630   16.300286    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.169593    8.894476   16.281424    ( 0.0000,  0.0000,  0.0000)
  48 H      0.252748    1.259035   20.064100    ( 0.0000,  0.0000,  0.0000)
  49 H      7.123428    2.125267   19.045913    ( 0.0000,  0.0000,  0.0000)
  50 H      5.802594    2.243194   20.739286    ( 0.0000,  0.0000,  0.0000)
  51 H      2.845550    4.297322   19.835755    ( 0.0000,  0.0000,  0.0000)
  52 H      3.782367    4.190528   18.507986    ( 0.0000,  0.0000,  0.0000)
  53 H      0.648286    3.579855   20.075693    ( 0.0000,  0.0000,  0.0000)
  54 H      0.974210    4.672320   18.997554    ( 0.0000,  0.0000,  0.0000)
  55 H      4.400312    1.425012   20.648982    ( 0.0000,  0.0000,  0.0000)
  56 H      4.346205    3.199110   20.167429    ( 0.0000,  0.0000,  0.0000)
  57 H      0.471143    5.917152   20.760574    ( 0.0000,  0.0000,  0.0000)
  58 H      6.796332    6.690742   20.972530    ( 0.0000,  0.0000,  0.0000)
  59 H      2.808993    8.775014   20.047832    ( 0.0000,  0.0000,  0.0000)
  60 H      4.005302    8.885817   19.022000    ( 0.0000,  0.0000,  0.0000)
  61 H      0.659780    7.911692   20.423359    ( 0.0000,  0.0000,  0.0000)
  62 H      0.987213    8.558027   18.965582    ( 0.0000,  0.0000,  0.0000)
  63 H      4.722901    5.748337   20.399113    ( 0.0000,  0.0000,  0.0000)
  64 H      4.632433    7.320830   20.536228    ( 0.0000,  0.0000,  0.0000)
  65 O      7.398664    2.125156   20.003408    ( 0.0000,  0.0000,  0.0000)
  66 O      3.829810    4.218266   19.549401    ( 0.0000,  0.0000,  0.0000)
  67 O      1.113831    8.759756   19.933050    ( 0.0000,  0.0000,  0.0000)
  68 O      4.794469    2.350762   20.873463    ( 0.0000,  0.0000,  0.0000)
  69 O      0.092111    6.784030   21.081356    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830967    8.863994   20.003079    ( 0.0000,  0.0000,  0.0000)
  71 O      1.148659    4.458097   19.957260    ( 0.0000,  0.0000,  0.0000)
  72 O      5.140087    6.522484   20.855391    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:02:36  -5.32   +inf  -266.738261    3             
iter:   2  04:03:39  -6.32  -4.08  -266.738048    2             
iter:   3  04:04:42  -6.88  -4.17  -266.738026    2             
iter:   4  04:05:45  -6.32  -4.37  -266.737982    2             
iter:   5  04:06:48  -6.96  -4.51  -266.737950    2             
iter:   6  04:07:51  -7.04  -4.71  -266.737941    2             
iter:   7  04:08:54  -6.88  -4.83  -266.737964    2             
iter:   8  04:09:57  -7.73  -4.91  -266.737977    2             

Converged after 8 iterations.

Dipole moment: (25.822249, 18.241091, 0.093102) |e|*Ang

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

Kinetic:       -620.655928
Potential:     +465.331178
External:        +0.000000
XC:            -122.092747
Entropy (-ST):   -0.552958
Local:          +10.955999
--------------------------
Free energy:   -267.014456
Extrapolated:  -266.737977

Fermi level: -2.24963

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.49705    0.23058
  0   295     -2.45665    0.22199
  0   296     -2.43501    0.21614
  0   297     -2.28640    0.14772

  1   294     -2.55141    0.23834
  1   295     -2.53796    0.23675
  1   296     -2.48613    0.22853
  1   297     -2.38022    0.19671



Forces in eV/Ang:
  0 Cu    0.00212   -0.00062    0.04002
  1 Cu    0.00177    0.00174    0.04630
  2 Cu   -0.00175   -0.00156    0.04228
  3 Cu    0.00137    0.00406    0.04542
  4 Cu    0.01155    0.00103   -0.01628
  5 Cu    0.00613   -0.00223   -0.02162
  6 Cu   -0.00171    0.00490   -0.00774
  7 Cu    0.00004   -0.00568   -0.01111
  8 Cu    0.00019   -0.00303    0.00112
  9 Cu   -0.02405   -0.01293    0.00106
 10 Cu    0.00424   -0.01105   -0.00265
 11 Cu    0.02466   -0.01359   -0.02236
 12 Cu   -0.00213   -0.00247    0.03766
 13 Cu   -0.00545   -0.00291    0.04013
 14 Cu    0.01635    0.00852   -0.24440
 15 Cu   -0.00103   -0.00460    0.02371
 16 Cu   -0.00089    0.00037    0.04438
 17 Cu    0.00197    0.00260    0.03792
 18 Cu   -0.00004    0.00085    0.04331
 19 Cu   -0.00081    0.00212    0.04446
 20 Cu   -0.00019   -0.01001   -0.01871
 21 Cu    0.00501   -0.00348   -0.00018
 22 Cu   -0.00452    0.00389   -0.01592
 23 Cu   -0.00148    0.03035   -0.00569
 24 Cu    0.00804   -0.00169    0.00264
 25 Cu    0.00870    0.00211   -0.00132
 26 Cu    0.00258    0.00556    0.00741
 27 Cu   -0.00503   -0.00489    0.01479
 28 Cu   -0.00123    0.00350    0.01479
 29 Cu    0.00863    0.01348    0.02755
 30 Cu    0.00084    0.00079    0.04591
 31 Cu   -0.00224    0.00066    0.04073
 32 Cu    0.00298    0.00043   -0.01027
 33 Cu    0.00139    0.00168   -0.02910
 34 Cu   -0.00053   -0.00033    0.00714
 35 Cu   -0.00892   -0.00218   -0.00212
 36 Cu   -0.02507    0.00139    0.02556
 37 Cu   -0.00495   -0.00262    0.01770
 38 Cu    0.00220    0.00309    0.04465
 39 Cu   -0.00013    0.00049    0.04628
 40 Cu   -0.00394   -0.00117   -0.02762
 41 Cu    0.00962   -0.00807   -0.01769
 42 Cu    0.00673   -0.00028   -0.01659
 43 Cu   -0.00398    0.00114    0.00036
 44 Cu   -0.00225    0.00229    0.00251
 45 Cu    0.00644    0.00407    0.02190
 46 Cu   -0.01527    0.01141    0.03201
 47 Cu    0.00003    0.00411    0.01650
 48 H    -0.09538    0.01564    0.04192
 49 H     0.05180    0.02031   -0.09921
 50 H    -0.04583    0.09953   -0.23416
 51 H    -0.07895   -0.04197   -0.13571
 52 H     0.22163   -0.14552    0.73065
 53 H     0.03428    0.00076   -0.01018
 54 H    -0.02385    0.00414   -0.01429
 55 H    -0.10676    0.05984   -0.27106
 56 H     0.16730   -0.32250    0.11039
 57 H    -0.00724   -0.01380   -0.01056
 58 H    -0.01197   -0.02997   -0.01256
 59 H     0.01823    0.09600    0.00269
 60 H     0.02099    0.02064    0.00610
 61 H     0.02537    0.03404   -0.02476
 62 H     0.03219    0.03560    0.01466
 63 H     0.04145    0.09759   -0.08813
 64 H    -0.03534    0.05076   -0.01496
 65 O    -0.09314    0.00159    0.03920
 66 O    -0.03325   -0.07902   -0.06172
 67 O     0.00352    0.02528   -0.01981
 68 O    -0.10702    0.15926   -0.31637
 69 O     0.01870   -0.03529    0.02247
 70 O     0.00558    0.11522   -0.00227
 71 O     0.03000   -0.02518   -0.02811
 72 O    -0.04811   -0.08527   -0.02258

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.169730    1.481508   14.195113    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.457349    3.705188   14.197116    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737263    1.481494   14.197571    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018771    3.705912   14.206780    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.312583    4.438863   16.302460    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.026408    2.218414   16.309027    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735593    4.438224   16.340109    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.457832    2.220014   16.303383    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736772    5.921810   14.202673    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022071    8.153281   14.197643    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306217    5.927442   14.202029    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589218    8.154686   14.194494    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.600434    6.668356   16.297024    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.309534    8.896845   16.300976    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021929    6.664477   16.296618    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305263    1.479589   14.196593    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594425    3.704956   14.196829    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.176230    4.441753   16.295207    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.596683    2.216821   16.294571    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168392    5.929181   14.195292    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452589    8.151349   14.192433    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.737886    8.893857   16.285163    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456132    6.664915   16.300967    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.169719    8.894504   16.281397    ( 0.0000,  0.0000,  0.0000)
  48 H      0.251871    1.259101   20.064717    ( 0.0000,  0.0000,  0.0000)
  49 H      7.123624    2.125089   19.045408    ( 0.0000,  0.0000,  0.0000)
  50 H      5.802397    2.242162   20.739640    ( 0.0000,  0.0000,  0.0000)
  51 H      2.844350    4.296853   19.835525    ( 0.0000,  0.0000,  0.0000)
  52 H      3.782389    4.189775   18.508232    ( 0.0000,  0.0000,  0.0000)
  53 H      0.648692    3.579683   20.075789    ( 0.0000,  0.0000,  0.0000)
  54 H      0.974110    4.672412   18.997603    ( 0.0000,  0.0000,  0.0000)
  55 H      4.400843    1.424490   20.648608    ( 0.0000,  0.0000,  0.0000)
  56 H      4.345713    3.201005   20.167226    ( 0.0000,  0.0000,  0.0000)
  57 H      0.470758    5.916836   20.760717    ( 0.0000,  0.0000,  0.0000)
  58 H      6.795818    6.690010   20.972436    ( 0.0000,  0.0000,  0.0000)
  59 H      2.808964    8.775762   20.047808    ( 0.0000,  0.0000,  0.0000)
  60 H      4.005711    8.886144   19.022243    ( 0.0000,  0.0000,  0.0000)
  61 H      0.659641    7.911140   20.423167    ( 0.0000,  0.0000,  0.0000)
  62 H      0.987468    8.557384   18.965648    ( 0.0000,  0.0000,  0.0000)
  63 H      4.723228    5.748576   20.397849    ( 0.0000,  0.0000,  0.0000)
  64 H      4.631815    7.320641   20.536387    ( 0.0000,  0.0000,  0.0000)
  65 O      7.398635    2.125322   20.003409    ( 0.0000,  0.0000,  0.0000)
  66 O      3.829112    4.218307   19.549734    ( 0.0000,  0.0000,  0.0000)
  67 O      1.113763    8.759127   19.932927    ( 0.0000,  0.0000,  0.0000)
  68 O      4.794401    2.350508   20.873015    ( 0.0000,  0.0000,  0.0000)
  69 O      0.091689    6.783467   21.081592    ( 0.0000,  0.0000,  0.0000)
  70 O      3.831039    8.863227   20.003090    ( 0.0000,  0.0000,  0.0000)
  71 O      1.148543    4.458206   19.957317    ( 0.0000,  0.0000,  0.0000)
  72 O      5.139924    6.521513   20.854793    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:11:38  -4.94   +inf  -266.740653    2             
iter:   2  04:12:41  -5.23  -3.59  -266.740313    2             
iter:   3  04:13:44  -6.06  -3.68  -266.738956    2             
iter:   4  04:14:47  -5.65  -4.30  -266.738886    2             
iter:   5  04:15:50  -7.04  -4.46  -266.738863    2             
iter:   6  04:16:53  -6.86  -4.57  -266.738823    2             
iter:   7  04:17:56  -7.09  -4.81  -266.738832    2             
iter:   8  04:18:59  -8.04  -4.93  -266.738828    2             

Converged after 8 iterations.

Dipole moment: (25.838860, 18.301450, 0.092733) |e|*Ang

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

Kinetic:       -620.590153
Potential:     +465.271700
External:        +0.000000
XC:            -122.099417
Entropy (-ST):   -0.552995
Local:          +10.955540
--------------------------
Free energy:   -267.015325
Extrapolated:  -266.738828

Fermi level: -2.25011

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.49766    0.23060
  0   295     -2.45715    0.22200
  0   296     -2.43558    0.21617
  0   297     -2.28695    0.14777

  1   294     -2.55189    0.23834
  1   295     -2.53836    0.23674
  1   296     -2.48665    0.22854
  1   297     -2.38065    0.19669



Forces in eV/Ang:
  0 Cu    0.00183   -0.00101    0.04011
  1 Cu    0.00255    0.00061    0.04706
  2 Cu   -0.00198   -0.00154    0.04104
  3 Cu    0.00051    0.00288    0.04629
  4 Cu    0.01103    0.00193   -0.01627
  5 Cu    0.00675   -0.00238   -0.02328
  6 Cu   -0.00130    0.00532   -0.00904
  7 Cu   -0.00068   -0.00568   -0.01279
  8 Cu   -0.00040   -0.00225    0.00060
  9 Cu   -0.02300   -0.01135   -0.00334
 10 Cu    0.00360   -0.01014   -0.00260
 11 Cu    0.02331   -0.01259   -0.02474
 12 Cu   -0.00233   -0.00318    0.03285
 13 Cu   -0.00444   -0.00237    0.03663
 14 Cu    0.01486    0.00858   -0.23497
 15 Cu   -0.00210   -0.00417    0.01986
 16 Cu   -0.00053   -0.00000    0.04558
 17 Cu    0.00233    0.00373    0.03713
 18 Cu   -0.00023    0.00145    0.04525
 19 Cu   -0.00120    0.00341    0.04492
 20 Cu   -0.00146   -0.01044   -0.02104
 21 Cu    0.00361   -0.00357   -0.00038
 22 Cu   -0.00384    0.00251   -0.01646
 23 Cu   -0.00182    0.02828   -0.00934
 24 Cu    0.00604   -0.00045    0.00187
 25 Cu    0.00753    0.00062   -0.00077
 26 Cu    0.00285    0.00453    0.00717
 27 Cu   -0.00429   -0.00360    0.01325
 28 Cu   -0.00073    0.00413    0.01429
 29 Cu    0.00663    0.01229    0.02202
 30 Cu    0.00133    0.00099    0.04464
 31 Cu   -0.00217   -0.00068    0.04047
 32 Cu    0.00327    0.00177   -0.01278
 33 Cu    0.00144    0.00240   -0.02979
 34 Cu    0.00001   -0.00012    0.00598
 35 Cu   -0.00805   -0.00184   -0.00323
 36 Cu   -0.02327    0.00077    0.02087
 37 Cu   -0.00465   -0.00194    0.01762
 38 Cu    0.00203    0.00286    0.04610
 39 Cu   -0.00008    0.00184    0.04689
 40 Cu   -0.00200   -0.00190   -0.02962
 41 Cu    0.00921   -0.00870   -0.01914
 42 Cu    0.00769   -0.00060   -0.01615
 43 Cu   -0.00307    0.00001   -0.00001
 44 Cu   -0.00092    0.00309    0.00200
 45 Cu    0.00522    0.00339    0.01943
 46 Cu   -0.01374    0.01000    0.02614
 47 Cu   -0.00004    0.00432    0.01486
 48 H    -0.09029    0.01086    0.04009
 49 H     0.05620    0.02025   -0.08311
 50 H    -0.04546    0.10572   -0.23487
 51 H    -0.07638   -0.04176   -0.13484
 52 H     0.22135   -0.14606    0.73312
 53 H     0.03244    0.00015   -0.01084
 54 H    -0.02528    0.00394   -0.01496
 55 H    -0.11036    0.06617   -0.27023
 56 H     0.16549   -0.32888    0.10731
 57 H    -0.00510   -0.01866   -0.01135
 58 H    -0.00780   -0.02912   -0.01181
 59 H     0.01721    0.09231    0.00180
 60 H     0.02089    0.01923    0.00061
 61 H     0.02584    0.03431   -0.02401
 62 H     0.03075    0.03410    0.00652
 63 H     0.02678    0.06958   -0.10355
 64 H    -0.02349    0.03274   -0.00778
 65 O    -0.09813    0.00310    0.02378
 66 O    -0.03293   -0.08264   -0.06565
 67 O     0.00407    0.02644   -0.01016
 68 O    -0.10773    0.15675   -0.31397
 69 O     0.01113   -0.02834    0.02309
 70 O     0.00666    0.11759    0.00485
 71 O     0.03415   -0.02739   -0.02803
 72 O    -0.04638   -0.03785   -0.01172

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.170009    1.481528   14.195127    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456922    3.704921   14.197199    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737421    1.481255   14.197396    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019256    3.705744   14.206437    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.312883    4.438844   16.303104    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.026452    2.218196   16.309602    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735864    4.438239   16.336875    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.457975    2.219798   16.303935    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736809    5.922322   14.202747    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022254    8.152993   14.197631    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306399    5.927386   14.201872    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589363    8.154815   14.194522    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.600425    6.668197   16.297000    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.309637    8.896838   16.300877    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.022430    6.664818   16.297245    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305189    1.479703   14.196703    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594365    3.704964   14.196884    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.175759    4.441770   16.295837    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.596718    2.216649   16.294410    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168512    5.929051   14.195314    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452686    8.151105   14.192452    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.738192    8.893853   16.285139    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.455812    6.665249   16.301769    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.169874    8.894541   16.281354    ( 0.0000,  0.0000,  0.0000)
  48 H      0.250846    1.259151   20.065439    ( 0.0000,  0.0000,  0.0000)
  49 H      7.123852    2.124861   19.044772    ( 0.0000,  0.0000,  0.0000)
  50 H      5.802227    2.240948   20.740086    ( 0.0000,  0.0000,  0.0000)
  51 H      2.842928    4.296274   19.835259    ( 0.0000,  0.0000,  0.0000)
  52 H      3.782377    4.188833   18.508517    ( 0.0000,  0.0000,  0.0000)
  53 H      0.649177    3.579500   20.075892    ( 0.0000,  0.0000,  0.0000)
  54 H      0.973980    4.672518   18.997695    ( 0.0000,  0.0000,  0.0000)
  55 H      4.401427    1.423830   20.648157    ( 0.0000,  0.0000,  0.0000)
  56 H      4.345055    3.203282   20.166918    ( 0.0000,  0.0000,  0.0000)
  57 H      0.470281    5.916427   20.760903    ( 0.0000,  0.0000,  0.0000)
  58 H      6.795121    6.689112   20.972312    ( 0.0000,  0.0000,  0.0000)
  59 H      2.808964    8.776633   20.047764    ( 0.0000,  0.0000,  0.0000)
  60 H      4.006201    8.886522   19.022559    ( 0.0000,  0.0000,  0.0000)
  61 H      0.659455    7.910441   20.422957    ( 0.0000,  0.0000,  0.0000)
  62 H      0.987783    8.556593   18.965765    ( 0.0000,  0.0000,  0.0000)
  63 H      4.723634    5.748868   20.396315    ( 0.0000,  0.0000,  0.0000)
  64 H      4.631053    7.320407   20.536581    ( 0.0000,  0.0000,  0.0000)
  65 O      7.398635    2.125519   20.003494    ( 0.0000,  0.0000,  0.0000)
  66 O      3.828241    4.218343   19.550103    ( 0.0000,  0.0000,  0.0000)
  67 O      1.113664    8.758352   19.932717    ( 0.0000,  0.0000,  0.0000)
  68 O      4.794280    2.350286   20.872509    ( 0.0000,  0.0000,  0.0000)
  69 O      0.091221    6.782816   21.081885    ( 0.0000,  0.0000,  0.0000)
  70 O      3.831078    8.862282   20.003078    ( 0.0000,  0.0000,  0.0000)
  71 O      1.148394    4.458272   19.957362    ( 0.0000,  0.0000,  0.0000)
  72 O      5.139682    6.520204   20.854052    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:20:40  -5.10   +inf  -266.740152    3             
iter:   2  04:21:43  -6.04  -3.93  -266.739824    3             
iter:   3  04:22:46  -6.63  -4.02  -266.739763    2             
iter:   4  04:23:49  -6.05  -4.23  -266.739696    3             
iter:   5  04:24:52  -6.78  -4.36  -266.739634    2             
iter:   6  04:25:55  -6.63  -4.56  -266.739622    2             
iter:   7  04:26:58  -6.61  -4.70  -266.739665    2             
iter:   8  04:28:01  -7.60  -4.78  -266.739668    2             

Converged after 8 iterations.

Dipole moment: (25.857424, 18.375618, 0.090596) |e|*Ang

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

Kinetic:       -620.687492
Potential:     +465.357841
External:        +0.000000
XC:            -122.089110
Entropy (-ST):   -0.552951
Local:          +10.955569
--------------------------
Free energy:   -267.016144
Extrapolated:  -266.739668

Fermi level: -2.25151

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.49897    0.23058
  0   295     -2.45854    0.22200
  0   296     -2.43697    0.21616
  0   297     -2.28841    0.14780

  1   294     -2.55332    0.23835
  1   295     -2.53979    0.23675
  1   296     -2.48806    0.22854
  1   297     -2.38212    0.19672



Forces in eV/Ang:
  0 Cu    0.00205   -0.00046    0.04004
  1 Cu    0.00112    0.00207    0.04632
  2 Cu   -0.00120   -0.00153    0.04290
  3 Cu    0.00193    0.00438    0.04537
  4 Cu    0.01106    0.00094   -0.01624
  5 Cu    0.00579   -0.00242   -0.02155
  6 Cu   -0.00128    0.00421   -0.00868
  7 Cu    0.00092   -0.00588   -0.01080
  8 Cu   -0.00256   -0.00485    0.00126
  9 Cu   -0.02008   -0.01142   -0.00165
 10 Cu    0.00356   -0.00856    0.00107
 11 Cu    0.02099   -0.01287   -0.02132
 12 Cu   -0.00621   -0.00245    0.03295
 13 Cu   -0.00542   -0.00014    0.03593
 14 Cu    0.01397    0.00945   -0.21808
 15 Cu   -0.00125   -0.00221    0.01990
 16 Cu   -0.00120    0.00042    0.04442
 17 Cu    0.00193    0.00228    0.03852
 18 Cu   -0.00009    0.00056    0.04313
 19 Cu   -0.00109    0.00178    0.04449
 20 Cu    0.00060   -0.00968   -0.01828
 21 Cu    0.00480   -0.00311   -0.00054
 22 Cu   -0.00417    0.00390   -0.01592
 23 Cu   -0.00084    0.02608   -0.00685
 24 Cu    0.00909    0.00145    0.00298
 25 Cu    0.00728    0.00270    0.00262
 26 Cu    0.00213    0.00444    0.00700
 27 Cu   -0.00436   -0.00234    0.01497
 28 Cu    0.00002    0.00309    0.01518
 29 Cu    0.00410    0.00961    0.02311
 30 Cu    0.00032    0.00078    0.04665
 31 Cu   -0.00217    0.00118    0.04119
 32 Cu    0.00287    0.00043   -0.00870
 33 Cu    0.00132    0.00138   -0.02922
 34 Cu    0.00153   -0.00342    0.00580
 35 Cu   -0.00790   -0.00262   -0.00191
 36 Cu   -0.01826    0.00098    0.02177
 37 Cu   -0.00425   -0.00217    0.01940
 38 Cu    0.00254    0.00305    0.04466
 39 Cu    0.00020    0.00010    0.04630
 40 Cu   -0.00443   -0.00117   -0.02671
 41 Cu    0.00989   -0.00778   -0.01843
 42 Cu    0.00708   -0.00068   -0.01606
 43 Cu   -0.00440    0.00240    0.00270
 44 Cu   -0.00359    0.00508    0.00367
 45 Cu    0.00432    0.00306    0.02209
 46 Cu   -0.01075    0.00752    0.02714
 47 Cu   -0.00057    0.00336    0.01619
 48 H    -0.08351    0.00544    0.03791
 49 H     0.06249    0.02045   -0.05822
 50 H    -0.04583    0.11442   -0.23587
 51 H    -0.07173   -0.04084   -0.13412
 52 H     0.22119   -0.14575    0.73685
 53 H     0.02898   -0.00231   -0.01131
 54 H    -0.02687    0.00394   -0.01671
 55 H    -0.11470    0.07543   -0.26853
 56 H     0.16286   -0.33467    0.10205
 57 H    -0.00200   -0.02388   -0.01252
 58 H     0.00098   -0.02745   -0.01067
 59 H     0.01366    0.08691    0.00039
 60 H     0.02032    0.01701   -0.00728
 61 H     0.02723    0.03569   -0.02410
 62 H     0.02841    0.03182   -0.00662
 63 H     0.00616    0.03110   -0.12409
 64 H    -0.00685    0.00776    0.00147
 65 O    -0.10796    0.00542   -0.00031
 66 O    -0.03074   -0.08605   -0.07242
 67 O     0.00466    0.02837    0.00437
 68 O    -0.10586    0.14855   -0.31253
 69 O    -0.00204   -0.02247    0.02197
 70 O     0.01097    0.12155    0.01363
 71 O     0.03893   -0.02581   -0.02735
 72 O    -0.04182    0.02711    0.00342

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.170334    1.481527   14.195145    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456419    3.704592   14.197264    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737617    1.480978   14.197216    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019839    3.705534   14.205992    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313224    4.438819   16.303875    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.026513    2.217947   16.310290    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736190    4.438251   16.333074    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.458160    2.219554   16.304601    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736868    5.922932   14.202823    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022511    8.152665   14.197616    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306618    5.927325   14.201718    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589545    8.154970   14.194549    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.600419    6.668026   16.296972    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.309786    8.896827   16.300755    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023024    6.665215   16.297992    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305122    1.479805   14.196827    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594297    3.704967   14.196954    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.175240    4.441785   16.296601    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.596768    2.216431   16.294224    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168658    5.928904   14.195367    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452790    8.150831   14.192486    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.738563    8.893841   16.285111    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.455457    6.665633   16.302732    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.170062    8.894585   16.281296    ( 0.0000,  0.0000,  0.0000)
  48 H      0.249681    1.259141   20.066280    ( 0.0000,  0.0000,  0.0000)
  49 H      7.124164    2.124567   19.044137    ( 0.0000,  0.0000,  0.0000)
  50 H      5.802097    2.239551   20.740656    ( 0.0000,  0.0000,  0.0000)
  51 H      2.841255    4.295558   19.834957    ( 0.0000,  0.0000,  0.0000)
  52 H      3.782299    4.187640   18.508858    ( 0.0000,  0.0000,  0.0000)
  53 H      0.649733    3.579285   20.076001    ( 0.0000,  0.0000,  0.0000)
  54 H      0.973803    4.672642   18.997834    ( 0.0000,  0.0000,  0.0000)
  55 H      4.402054    1.423044   20.647621    ( 0.0000,  0.0000,  0.0000)
  56 H      4.344160    3.206020   20.166434    ( 0.0000,  0.0000,  0.0000)
  57 H      0.469701    5.915860   20.761138    ( 0.0000,  0.0000,  0.0000)
  58 H      6.794242    6.688011   20.972155    ( 0.0000,  0.0000,  0.0000)
  59 H      2.808978    8.777625   20.047681    ( 0.0000,  0.0000,  0.0000)
  60 H      4.006793    8.886953   19.022921    ( 0.0000,  0.0000,  0.0000)
  61 H      0.659214    7.909553   20.422727    ( 0.0000,  0.0000,  0.0000)
  62 H      0.988162    8.555590   18.965866    ( 0.0000,  0.0000,  0.0000)
  63 H      4.724008    5.748982   20.394303    ( 0.0000,  0.0000,  0.0000)
  64 H      4.630209    7.319950   20.536875    ( 0.0000,  0.0000,  0.0000)
  65 O      7.398609    2.125769   20.003527    ( 0.0000,  0.0000,  0.0000)
  66 O      3.827168    4.218351   19.550471    ( 0.0000,  0.0000,  0.0000)
  67 O      1.113528    8.757395   19.932487    ( 0.0000,  0.0000,  0.0000)
  68 O      4.794111    2.350055   20.871937    ( 0.0000,  0.0000,  0.0000)
  69 O      0.090609    6.782088   21.082249    ( 0.0000,  0.0000,  0.0000)
  70 O      3.831099    8.861114   20.003093    ( 0.0000,  0.0000,  0.0000)
  71 O      1.148226    4.458289   19.957404    ( 0.0000,  0.0000,  0.0000)
  72 O      5.139365    6.518859   20.853224    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:30:01  -4.68   +inf  -266.743043    2             
iter:   2  04:31:04  -5.10  -3.52  -266.742338    2             
iter:   3  04:32:07  -5.90  -3.61  -266.740536    2             
iter:   4  04:33:10  -5.27  -4.15  -266.740437    2             
iter:   5  04:34:14  -6.78  -4.30  -266.740327    2             
iter:   6  04:35:17  -6.42  -4.44  -266.740261    2             
iter:   7  04:36:20  -6.77  -4.65  -266.740282    2             
iter:   8  04:37:23  -7.75  -4.74  -266.740275    2             

Converged after 8 iterations.

Dipole moment: (25.880737, 18.469695, 0.090020) |e|*Ang

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

Kinetic:       -620.588331
Potential:     +465.267415
External:        +0.000000
XC:            -122.096665
Entropy (-ST):   -0.552999
Local:          +10.953806
--------------------------
Free energy:   -267.016775
Extrapolated:  -266.740275

Fermi level: -2.25224

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.49989    0.23062
  0   295     -2.45929    0.22200
  0   296     -2.43782    0.21620
  0   297     -2.28924    0.14786

  1   294     -2.55405    0.23835
  1   295     -2.54041    0.23673
  1   296     -2.48885    0.22855
  1   297     -2.38277    0.19668



Forces in eV/Ang:
  0 Cu    0.00188   -0.00103    0.04065
  1 Cu    0.00315    0.00042    0.04750
  2 Cu   -0.00249   -0.00154    0.04101
  3 Cu    0.00005    0.00267    0.04676
  4 Cu    0.01051    0.00210   -0.01579
  5 Cu    0.00676   -0.00280   -0.02350
  6 Cu   -0.00044    0.00483   -0.01080
  7 Cu   -0.00007   -0.00600   -0.01301
  8 Cu   -0.00279   -0.00310    0.00050
  9 Cu   -0.01831   -0.00891   -0.00725
 10 Cu    0.00255   -0.00737    0.00095
 11 Cu    0.01877   -0.01127   -0.02418
 12 Cu   -0.00571   -0.00387    0.02606
 13 Cu   -0.00385    0.00040    0.03058
 14 Cu    0.01207    0.00922   -0.20606
 15 Cu   -0.00284   -0.00181    0.01386
 16 Cu   -0.00023   -0.00016    0.04603
 17 Cu    0.00228    0.00398    0.03702
 18 Cu   -0.00016    0.00166    0.04588
 19 Cu   -0.00091    0.00368    0.04534
 20 Cu   -0.00135   -0.01041   -0.02190
 21 Cu    0.00311   -0.00305   -0.00056
 22 Cu   -0.00338    0.00182   -0.01676
 23 Cu   -0.00155    0.02313   -0.01221
 24 Cu    0.00489    0.00307    0.00170
 25 Cu    0.00524    0.00004    0.00296
 26 Cu    0.00260    0.00268    0.00643
 27 Cu   -0.00327   -0.00117    0.01368
 28 Cu    0.00005    0.00425    0.01513
 29 Cu    0.00138    0.00821    0.01515
 30 Cu    0.00180    0.00103    0.04460
 31 Cu   -0.00231   -0.00102    0.04051
 32 Cu    0.00323    0.00236   -0.01300
 33 Cu    0.00096    0.00237   -0.03030
 34 Cu    0.00169   -0.00237    0.00425
 35 Cu   -0.00662   -0.00196   -0.00323
 36 Cu   -0.01658   -0.00026    0.01447
 37 Cu   -0.00396   -0.00033    0.01937
 38 Cu    0.00164    0.00275    0.04666
 39 Cu   -0.00034    0.00214    0.04734
 40 Cu   -0.00153   -0.00225   -0.02964
 41 Cu    0.00936   -0.00857   -0.01977
 42 Cu    0.00835   -0.00080   -0.01497
 43 Cu   -0.00257    0.00035    0.00190
 44 Cu   -0.00063    0.00596    0.00254
 45 Cu    0.00272    0.00238    0.01886
 46 Cu   -0.00878    0.00587    0.01830
 47 Cu   -0.00029    0.00382    0.01464
 48 H    -0.07834    0.00137    0.03580
 49 H     0.06786    0.02065   -0.03723
 50 H    -0.05230    0.12362   -0.23612
 51 H    -0.07049   -0.04035   -0.13249
 52 H     0.22050   -0.14661    0.73765
 53 H     0.02414   -0.00745   -0.01159
 54 H    -0.02959    0.00423   -0.02035
 55 H    -0.11689    0.08955   -0.26566
 56 H     0.16114   -0.34282    0.09826
 57 H    -0.00087   -0.02551   -0.01165
 58 H     0.01151   -0.02550   -0.00900
 59 H     0.00818    0.08150   -0.00077
 60 H     0.02005    0.01508   -0.01494
 61 H     0.02802    0.03654   -0.02385
 62 H     0.02602    0.02874   -0.02055
 63 H    -0.00919    0.00168   -0.14076
 64 H     0.00483   -0.01055    0.00841
 65 O    -0.11281    0.00345   -0.01838
 66 O    -0.02491   -0.09315   -0.07358
 67 O     0.00556    0.02974    0.02040
 68 O    -0.10129    0.13587   -0.31006
 69 O    -0.01508   -0.02048    0.02041
 70 O     0.01676    0.12677    0.02257
 71 O     0.04674   -0.02432   -0.02419
 72 O    -0.03893    0.07503    0.01573

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.170706    1.481511   14.195161    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455846    3.704212   14.197256    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737851    1.480668   14.197027    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020520    3.705287   14.205400    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313616    4.438774   16.304732    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.026608    2.217670   16.311064    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736566    4.438253   16.328743    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.458382    2.219287   16.305350    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736947    5.923632   14.202855    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022821    8.152305   14.197587    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306862    5.927240   14.201570    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589771    8.155141   14.194570    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.600425    6.667852   16.296927    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.309990    8.896824   16.300606    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023701    6.665666   16.298811    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305064    1.479899   14.196954    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594232    3.704967   14.197032    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.174685    4.441790   16.297459    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.596840    2.216175   16.294010    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168847    5.928722   14.195447    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452923    8.150533   14.192525    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.738997    8.893819   16.285050    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.455079    6.666061   16.303807    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.170293    8.894642   16.281210    ( 0.0000,  0.0000,  0.0000)
  48 H      0.248413    1.259026   20.067232    ( 0.0000,  0.0000,  0.0000)
  49 H      7.124606    2.124199   19.043675    ( 0.0000,  0.0000,  0.0000)
  50 H      5.801969    2.238018   20.741366    ( 0.0000,  0.0000,  0.0000)
  51 H      2.839326    4.294692   19.834632    ( 0.0000,  0.0000,  0.0000)
  52 H      3.782119    4.186154   18.509254    ( 0.0000,  0.0000,  0.0000)
  53 H      0.650322    3.578996   20.076111    ( 0.0000,  0.0000,  0.0000)
  54 H      0.973556    4.672787   18.998005    ( 0.0000,  0.0000,  0.0000)
  55 H      4.402717    1.422218   20.647020    ( 0.0000,  0.0000,  0.0000)
  56 H      4.342985    3.209195   20.165723    ( 0.0000,  0.0000,  0.0000)
  57 H      0.469012    5.915107   20.761433    ( 0.0000,  0.0000,  0.0000)
  58 H      6.793236    6.686701   20.971971    ( 0.0000,  0.0000,  0.0000)
  59 H      2.808965    8.778702   20.047545    ( 0.0000,  0.0000,  0.0000)
  60 H      4.007493    8.887423   19.023272    ( 0.0000,  0.0000,  0.0000)
  61 H      0.658912    7.908461   20.422479    ( 0.0000,  0.0000,  0.0000)
  62 H      0.988590    8.554327   18.965844    ( 0.0000,  0.0000,  0.0000)
  63 H      4.724228    5.748676   20.391647    ( 0.0000,  0.0000,  0.0000)
  64 H      4.629357    7.319107   20.537329    ( 0.0000,  0.0000,  0.0000)
  65 O      7.398516    2.126059   20.003364    ( 0.0000,  0.0000,  0.0000)
  66 O      3.825921    4.218272   19.550824    ( 0.0000,  0.0000,  0.0000)
  67 O      1.113355    8.756242   19.932355    ( 0.0000,  0.0000,  0.0000)
  68 O      4.793929    2.349717   20.871308    ( 0.0000,  0.0000,  0.0000)
  69 O      0.089736    6.781294   21.082686    ( 0.0000,  0.0000,  0.0000)
  70 O      3.831137    8.859720   20.003202    ( 0.0000,  0.0000,  0.0000)
  71 O      1.148086    4.458259   19.957472    ( 0.0000,  0.0000,  0.0000)
  72 O      5.138984    6.517818   20.852391    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:39:23  -4.77   +inf  -266.742280    3             
iter:   2  04:40:26  -5.52  -3.69  -266.741403    3             
iter:   3  04:41:30  -6.19  -3.79  -266.741003    2             
iter:   4  04:42:33  -5.61  -4.11  -266.740869    3             
iter:   5  04:43:36  -6.51  -4.24  -266.740780    2             
iter:   6  04:44:39  -6.36  -4.42  -266.740748    2             
iter:   7  04:45:42  -6.28  -4.60  -266.740808    2             
iter:   8  04:46:45  -7.36  -4.62  -266.740823    2             
iter:   9  04:47:48  -6.92  -4.64  -266.740750    2             
iter:  10  04:48:51  -7.17  -4.83  -266.740749    2             
iter:  11  04:49:54  -8.02  -5.12  -266.740750    2             

Converged after 11 iterations.

Dipole moment: (25.914256, 18.582711, 0.087512) |e|*Ang

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

Kinetic:       -620.689914
Potential:     +465.350936
External:        +0.000000
XC:            -122.081181
Entropy (-ST):   -0.552987
Local:          +10.955902
--------------------------
Free energy:   -267.017244
Extrapolated:  -266.740750

Fermi level: -2.25419

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.50181    0.23061
  0   295     -2.46120    0.22199
  0   296     -2.43978    0.21620
  0   297     -2.29129    0.14792

  1   294     -2.55605    0.23835
  1   295     -2.54240    0.23674
  1   296     -2.49084    0.22856
  1   297     -2.38469    0.19667



Forces in eV/Ang:
  0 Cu    0.00189   -0.00086    0.03993
  1 Cu    0.00222    0.00075    0.04645
  2 Cu   -0.00183   -0.00161    0.04126
  3 Cu    0.00087    0.00301    0.04560
  4 Cu    0.01022    0.00138   -0.01603
  5 Cu    0.00634   -0.00320   -0.02317
  6 Cu   -0.00004    0.00380   -0.01149
  7 Cu    0.00085   -0.00645   -0.01251
  8 Cu   -0.00435   -0.00466    0.00167
  9 Cu   -0.01557   -0.00857   -0.00660
 10 Cu    0.00241   -0.00590    0.00453
 11 Cu    0.01647   -0.01135   -0.02127
 12 Cu   -0.00845   -0.00389    0.02516
 13 Cu   -0.00401    0.00217    0.02865
 14 Cu    0.01112    0.00962   -0.18808
 15 Cu   -0.00261   -0.00018    0.01320
 16 Cu   -0.00061    0.00014    0.04493
 17 Cu    0.00215    0.00367    0.03713
 18 Cu   -0.00019    0.00124    0.04433
 19 Cu   -0.00107    0.00326    0.04449
 20 Cu   -0.00014   -0.00987   -0.02095
 21 Cu    0.00346   -0.00234   -0.00103
 22 Cu   -0.00324    0.00266   -0.01675
 23 Cu   -0.00088    0.02072   -0.01112
 24 Cu    0.00649    0.00491    0.00294
 25 Cu    0.00486    0.00113    0.00622
 26 Cu    0.00230    0.00219    0.00672
 27 Cu   -0.00304    0.00019    0.01605
 28 Cu    0.00096    0.00386    0.01670
 29 Cu   -0.00087    0.00588    0.01510
 30 Cu    0.00111    0.00083    0.04490
 31 Cu   -0.00222   -0.00040    0.04032
 32 Cu    0.00315    0.00164   -0.01102
 33 Cu    0.00085    0.00156   -0.03047
 34 Cu    0.00296   -0.00463    0.00478
 35 Cu   -0.00609   -0.00265   -0.00140
 36 Cu   -0.01244   -0.00084    0.01459
 37 Cu   -0.00340   -0.00016    0.02086
 38 Cu    0.00204    0.00293    0.04542
 39 Cu   -0.00006    0.00165    0.04643
 40 Cu   -0.00251   -0.00183   -0.02838
 41 Cu    0.00966   -0.00781   -0.02026
 42 Cu    0.00825   -0.00068   -0.01486
 43 Cu   -0.00322    0.00178    0.00430
 44 Cu   -0.00195    0.00764    0.00398
 45 Cu    0.00199    0.00226    0.02134
 46 Cu   -0.00602    0.00369    0.01792
 47 Cu   -0.00080    0.00333    0.01685
 48 H    -0.07242    0.00101    0.03112
 49 H     0.06792    0.02131   -0.02988
 50 H    -0.05738    0.13653   -0.23824
 51 H    -0.06462   -0.03772   -0.13118
 52 H     0.22044   -0.14489    0.73672
 53 H     0.01854   -0.01174   -0.01234
 54 H    -0.03115    0.00389   -0.02287
 55 H    -0.12267    0.10139   -0.26240
 56 H     0.16124   -0.35531    0.09444
 57 H    -0.00025   -0.02065   -0.00944
 58 H     0.01890   -0.02049   -0.00781
 59 H     0.00429    0.07337   -0.00220
 60 H     0.01703    0.01129   -0.01706
 61 H     0.02901    0.03870   -0.02301
 62 H     0.02384    0.02981   -0.02584
 63 H    -0.00973    0.00287   -0.13432
 64 H     0.00652   -0.00779    0.00646
 65 O    -0.11350    0.00306   -0.02506
 66 O    -0.02937   -0.08387   -0.07624
 67 O     0.00300    0.03442    0.02782
 68 O    -0.10393    0.13769   -0.31850
 69 O    -0.02344   -0.02311    0.01302
 70 O     0.02101    0.13277    0.02416
 71 O     0.05261   -0.01993   -0.02325
 72 O    -0.04038    0.06900    0.02016

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.171121    1.481465   14.195184    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455216    3.703777   14.197161    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738126    1.480335   14.196860    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021294    3.704997   14.204652    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314043    4.438705   16.305674    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.026744    2.217374   16.311913    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736992    4.438236   16.323992    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.458649    2.219010   16.306187    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737055    5.924413   14.202840    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023210    8.151930   14.197548    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307132    5.927136   14.201457    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590048    8.155325   14.194584    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.600448    6.667691   16.296883    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310267    8.896826   16.300438    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.024454    6.666161   16.299704    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305031    1.479960   14.197087    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594175    3.704956   14.197129    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.174133    4.441779   16.298419    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.596943    2.215877   16.293776    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169081    5.928516   14.195577    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.453079    8.150225   14.192582    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.739495    8.893785   16.284972    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.454703    6.666519   16.304996    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.170568    8.894711   16.281110    ( 0.0000,  0.0000,  0.0000)
  48 H      0.247105    1.258784   20.068256    ( 0.0000,  0.0000,  0.0000)
  49 H      7.125190    2.123752   19.043488    ( 0.0000,  0.0000,  0.0000)
  50 H      5.801812    2.236442   20.742234    ( 0.0000,  0.0000,  0.0000)
  51 H      2.837182    4.293681   19.834309    ( 0.0000,  0.0000,  0.0000)
  52 H      3.781779    4.184347   18.509661    ( 0.0000,  0.0000,  0.0000)
  53 H      0.650878    3.578584   20.076215    ( 0.0000,  0.0000,  0.0000)
  54 H      0.973222    4.672954   18.998195    ( 0.0000,  0.0000,  0.0000)
  55 H      4.403378    1.421442   20.646392    ( 0.0000,  0.0000,  0.0000)
  56 H      4.341490    3.212743   20.164716    ( 0.0000,  0.0000,  0.0000)
  57 H      0.468202    5.914184   20.761813    ( 0.0000,  0.0000,  0.0000)
  58 H      6.792152    6.685204   20.971764    ( 0.0000,  0.0000,  0.0000)
  59 H      2.808883    8.779785   20.047329    ( 0.0000,  0.0000,  0.0000)
  60 H      4.008288    8.887899   19.023592    ( 0.0000,  0.0000,  0.0000)
  61 H      0.658543    7.907153   20.422224    ( 0.0000,  0.0000,  0.0000)
  62 H      0.989052    8.552775   18.965636    ( 0.0000,  0.0000,  0.0000)
  63 H      4.724257    5.747888   20.388334    ( 0.0000,  0.0000,  0.0000)
  64 H      4.628515    7.317839   20.537945    ( 0.0000,  0.0000,  0.0000)
  65 O      7.398345    2.126383   20.002920    ( 0.0000,  0.0000,  0.0000)
  66 O      3.824456    4.218174   19.551126    ( 0.0000,  0.0000,  0.0000)
  67 O      1.113119    8.754902   19.932401    ( 0.0000,  0.0000,  0.0000)
  68 O      4.793723    2.349263   20.870555    ( 0.0000,  0.0000,  0.0000)
  69 O      0.088496    6.780408   21.083146    ( 0.0000,  0.0000,  0.0000)
  70 O      3.831228    8.858096   20.003431    ( 0.0000,  0.0000,  0.0000)
  71 O      1.148014    4.458206   19.957591    ( 0.0000,  0.0000,  0.0000)
  72 O      5.138520    6.517073   20.851599    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:51:34  -4.86   +inf  -266.741234    2             
iter:   2  04:52:37  -6.03  -3.93  -266.741245    2             
iter:   3  04:53:40  -6.62  -3.99  -266.741096    2             
iter:   4  04:54:43  -5.71  -4.08  -266.741094    2             
iter:   5  04:55:46  -6.67  -4.28  -266.740991    2             
iter:   6  04:56:50  -6.57  -4.45  -266.740987    2             
iter:   7  04:57:53  -7.29  -4.64  -266.740988    2             
iter:   8  04:58:56  -7.59  -4.85  -266.740981    2             

Converged after 8 iterations.

Dipole moment: (25.961918, 18.716158, 0.085189) |e|*Ang

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

Kinetic:       -620.732144
Potential:     +465.382069
External:        +0.000000
XC:            -122.068237
Entropy (-ST):   -0.552991
Local:          +10.953827
--------------------------
Free energy:   -267.017476
Extrapolated:  -266.740981

Fermi level: -2.25605

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.50377    0.23063
  0   295     -2.46303    0.22198
  0   296     -2.44171    0.21622
  0   297     -2.29326    0.14799

  1   294     -2.55795    0.23836
  1   295     -2.54421    0.23673
  1   296     -2.49276    0.22857
  1   297     -2.38651    0.19665



Forces in eV/Ang:
  0 Cu    0.00166   -0.00097    0.03991
  1 Cu    0.00182    0.00130    0.04646
  2 Cu   -0.00133   -0.00178    0.04128
  3 Cu    0.00113    0.00346    0.04557
  4 Cu    0.00975    0.00192   -0.01661
  5 Cu    0.00650   -0.00315   -0.02363
  6 Cu    0.00052    0.00388   -0.01291
  7 Cu    0.00099   -0.00633   -0.01283
  8 Cu   -0.00624   -0.00459    0.00174
  9 Cu   -0.01266   -0.00687   -0.00871
 10 Cu    0.00175   -0.00376    0.00627
 11 Cu    0.01375   -0.01029   -0.01993
 12 Cu   -0.01064   -0.00429    0.02064
 13 Cu   -0.00330    0.00453    0.02470
 14 Cu    0.00984    0.01006   -0.16810
 15 Cu   -0.00342    0.00176    0.00956
 16 Cu   -0.00079    0.00023    0.04513
 17 Cu    0.00227    0.00314    0.03717
 18 Cu   -0.00030    0.00133    0.04449
 19 Cu   -0.00144    0.00278    0.04450
 20 Cu    0.00002   -0.01052   -0.02126
 21 Cu    0.00303   -0.00215   -0.00178
 22 Cu   -0.00288    0.00224   -0.01672
 23 Cu   -0.00055    0.01700   -0.01280
 24 Cu    0.00604    0.00676    0.00318
 25 Cu    0.00396    0.00084    0.00825
 26 Cu    0.00186    0.00039    0.00659
 27 Cu   -0.00267    0.00148    0.01583
 28 Cu    0.00166    0.00394    0.01697
 29 Cu   -0.00374    0.00252    0.01078
 30 Cu    0.00083    0.00068    0.04500
 31 Cu   -0.00208    0.00019    0.04049
 32 Cu    0.00329    0.00214   -0.01085
 33 Cu    0.00076    0.00190   -0.03111
 34 Cu    0.00428   -0.00536    0.00422
 35 Cu   -0.00530   -0.00255   -0.00112
 36 Cu   -0.00869   -0.00159    0.01041
 37 Cu   -0.00306    0.00118    0.02089
 38 Cu    0.00231    0.00296    0.04557
 39 Cu    0.00020    0.00124    0.04637
 40 Cu   -0.00211   -0.00265   -0.02833
 41 Cu    0.00970   -0.00815   -0.02136
 42 Cu    0.00881   -0.00107   -0.01483
 43 Cu   -0.00370    0.00206    0.00506
 44 Cu   -0.00210    0.00910    0.00417
 45 Cu    0.00077    0.00187    0.02157
 46 Cu   -0.00308    0.00043    0.01293
 47 Cu   -0.00180    0.00311    0.01738
 48 H    -0.07156    0.00457    0.02701
 49 H     0.06184    0.02145   -0.04598
 50 H    -0.06448    0.14637   -0.23985
 51 H    -0.06386   -0.03606   -0.12936
 52 H     0.21960   -0.14502    0.73323
 53 H     0.01520   -0.01368   -0.01307
 54 H    -0.03308    0.00380   -0.02342
 55 H    -0.12727    0.10864   -0.26040
 56 H     0.16074   -0.36551    0.09087
 57 H    -0.00353   -0.01154   -0.00429
 58 H     0.01613   -0.01736   -0.00753
 59 H     0.00406    0.06688   -0.00264
 60 H     0.01437    0.00819   -0.01168
 61 H     0.02824    0.03928   -0.02109
 62 H     0.02415    0.03197   -0.01678
 63 H     0.00847    0.03721   -0.11190
 64 H    -0.00693    0.01508   -0.00268
 65 O    -0.10056   -0.00653   -0.00125
 66 O    -0.02080   -0.08647   -0.07336
 67 O     0.00024    0.03494    0.01781
 68 O    -0.10070    0.13833   -0.31969
 69 O    -0.01677   -0.03213    0.00677
 70 O     0.02105    0.14194    0.01653
 71 O     0.05648   -0.02048   -0.02364
 72 O    -0.04738    0.00218    0.01011

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.171565    1.481377   14.195215    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454548    3.703291   14.196919    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738447    1.480000   14.196742    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022157    3.704662   14.203707    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314495    4.438603   16.306661    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.026946    2.217083   16.312806    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737469    4.438188   16.318969    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.458967    2.218749   16.307090    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737209    5.925254   14.202739    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023697    8.151561   14.197495    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307426    5.927006   14.201414    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590386    8.155505   14.194585    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.600500    6.667563   16.296835    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310647    8.896840   16.300247    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.025270    6.666676   16.300630    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305049    1.479965   14.197216    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594140    3.704929   14.197254    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.173638    4.441738   16.299455    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.597092    2.215540   16.293517    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169364    5.928281   14.195778    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.453260    8.149927   14.192658    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.740062    8.893734   16.284871    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.454369    6.666978   16.306263    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.170893    8.894797   16.280995    ( 0.0000,  0.0000,  0.0000)
  48 H      0.245785    1.258417   20.069308    ( 0.0000,  0.0000,  0.0000)
  49 H      7.125872    2.123205   19.043477    ( 0.0000,  0.0000,  0.0000)
  50 H      5.801558    2.234926   20.743281    ( 0.0000,  0.0000,  0.0000)
  51 H      2.834815    4.292513   19.834019    ( 0.0000,  0.0000,  0.0000)
  52 H      3.781181    4.182123   18.510024    ( 0.0000,  0.0000,  0.0000)
  53 H      0.651328    3.577995   20.076300    ( 0.0000,  0.0000,  0.0000)
  54 H      0.972767    4.673144   18.998417    ( 0.0000,  0.0000,  0.0000)
  55 H      4.403993    1.420805   20.645762    ( 0.0000,  0.0000,  0.0000)
  56 H      4.339606    3.216594   20.163299    ( 0.0000,  0.0000,  0.0000)
  57 H      0.467200    5.913155   20.762356    ( 0.0000,  0.0000,  0.0000)
  58 H      6.790943    6.683520   20.971529    ( 0.0000,  0.0000,  0.0000)
  59 H      2.808705    8.780783   20.047006    ( 0.0000,  0.0000,  0.0000)
  60 H      4.009161    8.888335   19.023928    ( 0.0000,  0.0000,  0.0000)
  61 H      0.658074    7.905582   20.421991    ( 0.0000,  0.0000,  0.0000)
  62 H      0.989554    8.550884   18.965292    ( 0.0000,  0.0000,  0.0000)
  63 H      4.724227    5.746850   20.384469    ( 0.0000,  0.0000,  0.0000)
  64 H      4.627546    7.316271   20.538658    ( 0.0000,  0.0000,  0.0000)
  65 O      7.398228    2.126628   20.002401    ( 0.0000,  0.0000,  0.0000)
  66 O      3.822828    4.218013   19.551379    ( 0.0000,  0.0000,  0.0000)
  67 O      1.112773    8.753335   19.932565    ( 0.0000,  0.0000,  0.0000)
  68 O      4.793529    2.348661   20.869629    ( 0.0000,  0.0000,  0.0000)
  69 O      0.086868    6.779315   21.083569    ( 0.0000,  0.0000,  0.0000)
  70 O      3.831382    8.856261   20.003722    ( 0.0000,  0.0000,  0.0000)
  71 O      1.148058    4.458116   19.957778    ( 0.0000,  0.0000,  0.0000)
  72 O      5.137875    6.515982   20.850763    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:00:56  -4.79   +inf  -266.741048    3             
iter:   2  05:01:59  -6.12  -3.95  -266.740890    2             
iter:   3  05:03:02  -6.14  -4.02  -266.740982    2             
iter:   4  05:04:05  -5.94  -3.96  -266.740825    2             
iter:   5  05:05:09  -6.41  -4.14  -266.740701    2             
iter:   6  05:06:12  -6.56  -4.41  -266.740705    2             
iter:   7  05:07:15  -6.85  -4.55  -266.740718    2             
iter:   8  05:08:18  -7.64  -4.78  -266.740709    2             

Converged after 8 iterations.

Dipole moment: (26.026897, 18.871818, 0.081984) |e|*Ang

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

Kinetic:       -620.817759
Potential:     +465.451416
External:        +0.000000
XC:            -122.051164
Entropy (-ST):   -0.552975
Local:          +10.953286
--------------------------
Free energy:   -267.017196
Extrapolated:  -266.740709

Fermi level: -2.25831

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.50612    0.23065
  0   295     -2.46524    0.22197
  0   296     -2.44399    0.21623
  0   297     -2.29563    0.14805

  1   294     -2.56025    0.23836
  1   295     -2.54645    0.23673
  1   296     -2.49508    0.22858
  1   297     -2.38878    0.19666



Forces in eV/Ang:
  0 Cu    0.00235   -0.00066    0.04035
  1 Cu    0.00264    0.00165    0.04684
  2 Cu   -0.00236   -0.00148    0.04199
  3 Cu    0.00094    0.00403    0.04596
  4 Cu    0.00980    0.00116   -0.01733
  5 Cu    0.00607   -0.00325   -0.02255
  6 Cu    0.00178    0.00267   -0.01446
  7 Cu    0.00268   -0.00645   -0.01191
  8 Cu   -0.00864   -0.00597    0.00232
  9 Cu   -0.00919   -0.00541   -0.00814
 10 Cu    0.00164   -0.00257    0.00940
 11 Cu    0.01065   -0.00997   -0.01590
 12 Cu   -0.01468   -0.00489    0.01773
 13 Cu   -0.00324    0.00635    0.02195
 14 Cu    0.00861    0.01060   -0.14532
 15 Cu   -0.00311    0.00358    0.00734
 16 Cu   -0.00074    0.00011    0.04521
 17 Cu    0.00170    0.00278    0.03781
 18 Cu    0.00021    0.00120    0.04470
 19 Cu   -0.00074    0.00215    0.04490
 20 Cu    0.00119   -0.01026   -0.02024
 21 Cu    0.00388   -0.00130   -0.00293
 22 Cu   -0.00283    0.00249   -0.01612
 23 Cu   -0.00024    0.01372   -0.01207
 24 Cu    0.00650    0.00947    0.00413
 25 Cu    0.00353    0.00212    0.01038
 26 Cu    0.00094   -0.00058    0.00644
 27 Cu   -0.00220    0.00313    0.01663
 28 Cu    0.00186    0.00438    0.01789
 29 Cu   -0.00786   -0.00063    0.00803
 30 Cu    0.00116    0.00097    0.04583
 31 Cu   -0.00271    0.00046    0.04095
 32 Cu    0.00258    0.00213   -0.00955
 33 Cu   -0.00054    0.00125   -0.03171
 34 Cu    0.00553   -0.00767    0.00409
 35 Cu   -0.00463   -0.00334   -0.00085
 36 Cu   -0.00307   -0.00239    0.00819
 37 Cu   -0.00303    0.00137    0.02250
 38 Cu    0.00174    0.00286    0.04585
 39 Cu    0.00005    0.00053    0.04676
 40 Cu   -0.00326   -0.00292   -0.02661
 41 Cu    0.01048   -0.00757   -0.02146
 42 Cu    0.00847   -0.00093   -0.01486
 43 Cu   -0.00464    0.00373    0.00616
 44 Cu   -0.00270    0.01102    0.00506
 45 Cu   -0.00002    0.00220    0.02304
 46 Cu    0.00118   -0.00273    0.00940
 47 Cu   -0.00273    0.00297    0.01872
 48 H    -0.07023    0.00869    0.02219
 49 H     0.05284    0.02148   -0.07151
 50 H    -0.06887    0.15517   -0.24239
 51 H    -0.06305   -0.03392   -0.12776
 52 H     0.21888   -0.14466    0.72843
 53 H     0.01542   -0.01011   -0.01449
 54 H    -0.03371    0.00304   -0.02068
 55 H    -0.13276    0.10957   -0.25890
 56 H     0.16105   -0.37576    0.08726
 57 H    -0.00607   -0.00462   -0.00001
 58 H     0.00504   -0.01475   -0.00839
 59 H     0.00875    0.05966   -0.00266
 60 H     0.01137    0.00435   -0.00408
 61 H     0.02717    0.04062   -0.01905
 62 H     0.02528    0.03668    0.00212
 63 H     0.02828    0.07579   -0.08576
 64 H    -0.02070    0.03964   -0.01258
 65 O    -0.08335   -0.01603    0.03075
 66 O    -0.01315   -0.09201   -0.07190
 67 O    -0.00181    0.03240   -0.00243
 68 O    -0.10138    0.14888   -0.31680
 69 O    -0.00181   -0.03711    0.00326
 70 O     0.01488    0.15010    0.00535
 71 O     0.05597   -0.02769   -0.02768
 72 O    -0.05547   -0.06544   -0.00218

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.172011    1.481221   14.195262    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453889    3.702766   14.196499    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738820    1.479682   14.196722    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023083    3.704280   14.202570    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314925    4.438452   16.307647    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.027232    2.216824   16.313705    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737992    4.438097   16.313985    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.459352    2.218540   16.308037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737420    5.926116   14.202539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.024308    8.151242   14.197433    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307739    5.926864   14.201481    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590785    8.155666   14.194565    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.600593    6.667503   16.296793    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.311154    8.896877   16.300044    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026101    6.667175   16.301541    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305148    1.479870   14.197336    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594140    3.704871   14.197409    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.173298    4.441652   16.300539    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.597298    2.215163   16.293253    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169693    5.928039   14.196072    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.453464    8.149674   14.192764    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.740698    8.893673   16.284760    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.454150    6.667393   16.307553    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.171266    8.894905   16.280881    ( 0.0000,  0.0000,  0.0000)
  48 H      0.244502    1.257958   20.070304    ( 0.0000,  0.0000,  0.0000)
  49 H      7.126528    2.122543   19.043334    ( 0.0000,  0.0000,  0.0000)
  50 H      5.801157    2.233607   20.744492    ( 0.0000,  0.0000,  0.0000)
  51 H      2.832252    4.291202   19.833806    ( 0.0000,  0.0000,  0.0000)
  52 H      3.780215    4.179404   18.510262    ( 0.0000,  0.0000,  0.0000)
  53 H      0.651617    3.577242   20.076341    ( 0.0000,  0.0000,  0.0000)
  54 H      0.972172    4.673350   18.998727    ( 0.0000,  0.0000,  0.0000)
  55 H      4.404487    1.420337   20.645153    ( 0.0000,  0.0000,  0.0000)
  56 H      4.337308    3.220576   20.161368    ( 0.0000,  0.0000,  0.0000)
  57 H      0.465942    5.912108   20.763140    ( 0.0000,  0.0000,  0.0000)
  58 H      6.789454    6.681672   20.971247    ( 0.0000,  0.0000,  0.0000)
  59 H      2.808466    8.781552   20.046551    ( 0.0000,  0.0000,  0.0000)
  60 H      4.010076    8.888660   19.024383    ( 0.0000,  0.0000,  0.0000)
  61 H      0.657467    7.903728   20.421819    ( 0.0000,  0.0000,  0.0000)
  62 H      0.990111    8.548670   18.965042    ( 0.0000,  0.0000,  0.0000)
  63 H      4.724367    5.745999   20.380350    ( 0.0000,  0.0000,  0.0000)
  64 H      4.626264    7.314659   20.539346    ( 0.0000,  0.0000,  0.0000)
  65 O      7.398415    2.126630   20.002243    ( 0.0000,  0.0000,  0.0000)
  66 O      3.821130    4.217689   19.551568    ( 0.0000,  0.0000,  0.0000)
  67 O      1.112271    8.751479   19.932602    ( 0.0000,  0.0000,  0.0000)
  68 O      4.793349    2.348010   20.868534    ( 0.0000,  0.0000,  0.0000)
  69 O      0.084997    6.777926   21.083907    ( 0.0000,  0.0000,  0.0000)
  70 O      3.831523    8.854263   20.003924    ( 0.0000,  0.0000,  0.0000)
  71 O      1.148214    4.457882   19.958003    ( 0.0000,  0.0000,  0.0000)
  72 O      5.136916    6.513634   20.849735    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:10:18  -4.63   +inf  -266.740709    3             
iter:   2  05:11:21  -5.70  -3.77  -266.740574    2             
iter:   3  05:12:24  -6.34  -3.84  -266.740207    2             
iter:   4  05:13:27  -5.32  -4.01  -266.740276    3             
iter:   5  05:14:30  -6.40  -4.13  -266.740022    2             
iter:   6  05:15:33  -6.17  -4.34  -266.739968    2             
iter:   7  05:16:36  -6.29  -4.50  -266.740058    2             
iter:   8  05:17:40  -7.35  -4.63  -266.740012    2             
iter:   9  05:18:43  -7.23  -4.74  -266.740000    2             
iter:  10  05:19:46  -7.07  -4.77  -266.739970    2             
iter:  11  05:20:49  -7.84  -5.04  -266.739971    2             

Converged after 11 iterations.

Dipole moment: (26.108396, 19.049944, 0.079430) |e|*Ang

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

Kinetic:       -620.803855
Potential:     +465.433840
External:        +0.000000
XC:            -122.049341
Entropy (-ST):   -0.552998
Local:          +10.955884
--------------------------
Free energy:   -267.016470
Extrapolated:  -266.739971

Fermi level: -2.26059

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.50852    0.23067
  0   295     -2.46749    0.22196
  0   296     -2.44633    0.21625
  0   297     -2.29804    0.14813

  1   294     -2.56260    0.23837
  1   295     -2.54871    0.23673
  1   296     -2.49742    0.22859
  1   297     -2.39095    0.19661



Forces in eV/Ang:
  0 Cu    0.00197   -0.00064    0.03946
  1 Cu    0.00223    0.00090    0.04564
  2 Cu   -0.00197   -0.00161    0.04104
  3 Cu    0.00097    0.00319    0.04487
  4 Cu    0.00893    0.00015   -0.01804
  5 Cu    0.00630   -0.00376   -0.02314
  6 Cu    0.00284    0.00153   -0.01651
  7 Cu    0.00239   -0.00689   -0.01285
  8 Cu   -0.00836   -0.00524    0.00221
  9 Cu   -0.00536   -0.00363   -0.00690
 10 Cu    0.00017   -0.00043    0.01119
 11 Cu    0.00634   -0.00872   -0.01176
 12 Cu   -0.01606   -0.00482    0.01361
 13 Cu   -0.00448    0.00879    0.01744
 14 Cu    0.00671    0.01099   -0.12754
 15 Cu   -0.00271    0.00539    0.00305
 16 Cu   -0.00063    0.00010    0.04410
 17 Cu    0.00202    0.00363    0.03682
 18 Cu   -0.00016    0.00115    0.04354
 19 Cu   -0.00096    0.00308    0.04377
 20 Cu    0.00152   -0.01008   -0.02141
 21 Cu    0.00360   -0.00026   -0.00365
 22 Cu   -0.00201    0.00265   -0.01598
 23 Cu   -0.00082    0.00980   -0.01155
 24 Cu    0.00394    0.01059    0.00429
 25 Cu    0.00225    0.00152    0.01192
 26 Cu    0.00153   -0.00261    0.00541
 27 Cu   -0.00053    0.00252    0.01817
 28 Cu    0.00072    0.00378    0.01919
 29 Cu   -0.01168   -0.00376    0.00397
 30 Cu    0.00114    0.00084    0.04465
 31 Cu   -0.00234   -0.00030    0.03982
 32 Cu    0.00333    0.00191   -0.01058
 33 Cu   -0.00059    0.00042   -0.03268
 34 Cu    0.00586   -0.00731    0.00311
 35 Cu   -0.00299   -0.00319    0.00007
 36 Cu    0.00070   -0.00262    0.00444
 37 Cu   -0.00165    0.00422    0.02420
 38 Cu    0.00199    0.00284    0.04489
 39 Cu   -0.00003    0.00143    0.04580
 40 Cu   -0.00234   -0.00283   -0.02694
 41 Cu    0.01013   -0.00654   -0.02253
 42 Cu    0.00858   -0.00042   -0.01454
 43 Cu   -0.00347    0.00365    0.00719
 44 Cu   -0.00166    0.01184    0.00522
 45 Cu   -0.00200    0.00172    0.02316
 46 Cu    0.00412   -0.00553    0.00438
 47 Cu   -0.00072    0.00197    0.01924
 48 H    -0.06337    0.00626    0.01811
 49 H     0.04970    0.02189   -0.07544
 50 H    -0.06857    0.16206   -0.24605
 51 H    -0.05884   -0.03149   -0.12694
 52 H     0.21903   -0.14320    0.72507
 53 H     0.01854   -0.00323   -0.01597
 54 H    -0.03312    0.00202   -0.01706
 55 H    -0.13710    0.10675   -0.25688
 56 H     0.16250   -0.38472    0.08397
 57 H    -0.00342   -0.00895   -0.00065
 58 H    -0.00479   -0.01291   -0.00944
 59 H     0.01506    0.05171   -0.00230
 60 H     0.00955    0.00021   -0.00438
 61 H     0.02718    0.04447   -0.01880
 62 H     0.02427    0.04047    0.01238
 63 H     0.02515    0.07225   -0.08265
 64 H    -0.01548    0.03618   -0.01194
 65 O    -0.07807   -0.01559    0.03530
 66 O    -0.01524   -0.09438   -0.07399
 67 O    -0.00178    0.03004   -0.01016
 68 O    -0.11071    0.16773   -0.31375
 69 O     0.00496   -0.02638    0.00435
 70 O     0.00622    0.15424    0.00480
 71 O     0.05277   -0.03863   -0.03211
 72 O    -0.05737   -0.05263    0.00284

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.172460    1.480997   14.195325    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453309    3.702230   14.195881    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739233    1.479425   14.196845    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024011    3.703862   14.201265    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.315313    4.438246   16.308546    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.027605    2.216643   16.314525    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.738543    4.437944   16.309402    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.459825    2.218429   16.308962    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737693    5.926933   14.202229    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025025    8.151010   14.197359    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308058    5.926702   14.201701    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591266    8.155771   14.194502    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.600766    6.667517   16.296781    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.311795    8.896936   16.299847    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026885    6.667607   16.302350    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305351    1.479660   14.197425    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594213    3.704776   14.197611    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.173220    4.441513   16.301608    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.597596    2.214788   16.293012    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170092    5.927790   14.196487    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.453712    8.149495   14.192903    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.741380    8.893598   16.284636    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.454122    6.667710   16.308769    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.171729    8.895029   16.280778    ( 0.0000,  0.0000,  0.0000)
  48 H      0.243415    1.257349   20.071143    ( 0.0000,  0.0000,  0.0000)
  49 H      7.127083    2.121752   19.042989    ( 0.0000,  0.0000,  0.0000)
  50 H      5.800618    2.232629   20.745813    ( 0.0000,  0.0000,  0.0000)
  51 H      2.829596    4.289780   19.833719    ( 0.0000,  0.0000,  0.0000)
  52 H      3.778741    4.176116   18.510284    ( 0.0000,  0.0000,  0.0000)
  53 H      0.651723    3.576407   20.076307    ( 0.0000,  0.0000,  0.0000)
  54 H      0.971441    4.673554   18.999210    ( 0.0000,  0.0000,  0.0000)
  55 H      4.404790    1.419997   20.644598    ( 0.0000,  0.0000,  0.0000)
  56 H      4.334613    3.224463   20.158807    ( 0.0000,  0.0000,  0.0000)
  57 H      0.464428    5.910990   20.764187    ( 0.0000,  0.0000,  0.0000)
  58 H      6.787497    6.679692   20.970894    ( 0.0000,  0.0000,  0.0000)
  59 H      2.808248    8.781891   20.045945    ( 0.0000,  0.0000,  0.0000)
  60 H      4.010995    8.888769   19.024968    ( 0.0000,  0.0000,  0.0000)
  61 H      0.656693    7.901615   20.421737    ( 0.0000,  0.0000,  0.0000)
  62 H      0.990706    8.546153   18.965066    ( 0.0000,  0.0000,  0.0000)
  63 H      4.724640    5.745298   20.376063    ( 0.0000,  0.0000,  0.0000)
  64 H      4.624710    7.312936   20.539997    ( 0.0000,  0.0000,  0.0000)
  65 O      7.399048    2.126332   20.002592    ( 0.0000,  0.0000,  0.0000)
  66 O      3.819344    4.217112   19.551619    ( 0.0000,  0.0000,  0.0000)
  67 O      1.111591    8.749265   19.932374    ( 0.0000,  0.0000,  0.0000)
  68 O      4.793060    2.347567   20.867296    ( 0.0000,  0.0000,  0.0000)
  69 O      0.082962    6.776374   21.084161    ( 0.0000,  0.0000,  0.0000)
  70 O      3.831506    8.852115   20.003999    ( 0.0000,  0.0000,  0.0000)
  71 O      1.148433    4.457307   19.958214    ( 0.0000,  0.0000,  0.0000)
  72 O      5.135572    6.510030   20.848582    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:22:29  -4.63   +inf  -266.739398    3             
iter:   2  05:23:32  -5.98  -3.88  -266.739179    2             
iter:   3  05:24:35  -6.03  -3.95  -266.739232    3             
iter:   4  05:25:38  -5.62  -3.90  -266.738983    3             
iter:   5  05:26:42  -6.31  -4.04  -266.738819    2             
iter:   6  05:27:45  -6.33  -4.27  -266.738839    2             
iter:   7  05:28:48  -6.75  -4.52  -266.738882    2             
iter:   8  05:29:51  -7.24  -4.55  -266.738863    2             
iter:   9  05:30:54  -7.05  -4.66  -266.738819    2             
iter:  10  05:31:57  -8.51  -4.96  -266.738821    2             

Converged after 10 iterations.

Dipole moment: (26.200373, 19.256280, 0.076449) |e|*Ang

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

Kinetic:       -620.778224
Potential:     +465.414666
External:        +0.000000
XC:            -122.054650
Entropy (-ST):   -0.552995
Local:          +10.955883
--------------------------
Free energy:   -267.015319
Extrapolated:  -266.738821

Fermi level: -2.26286

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.51088    0.23069
  0   295     -2.46975    0.22196
  0   296     -2.44863    0.21626
  0   297     -2.30042    0.14820

  1   294     -2.56494    0.23838
  1   295     -2.55092    0.23672
  1   296     -2.49975    0.22861
  1   297     -2.39320    0.19660



Forces in eV/Ang:
  0 Cu    0.00186   -0.00061    0.03949
  1 Cu    0.00216    0.00060    0.04549
  2 Cu   -0.00200   -0.00171    0.04112
  3 Cu    0.00089    0.00295    0.04481
  4 Cu    0.00835   -0.00088   -0.01885
  5 Cu    0.00651   -0.00405   -0.02268
  6 Cu    0.00424    0.00064   -0.01811
  7 Cu    0.00245   -0.00708   -0.01281
  8 Cu   -0.00861   -0.00417    0.00202
  9 Cu   -0.00170   -0.00128   -0.00422
 10 Cu   -0.00105    0.00143    0.01213
 11 Cu    0.00231   -0.00707   -0.00594
 12 Cu   -0.01753   -0.00437    0.00999
 13 Cu   -0.00548    0.01111    0.01380
 14 Cu    0.00513    0.01191   -0.10926
 15 Cu   -0.00250    0.00721   -0.00069
 16 Cu   -0.00049    0.00020    0.04407
 17 Cu    0.00214    0.00391    0.03701
 18 Cu   -0.00031    0.00122    0.04338
 19 Cu   -0.00093    0.00334    0.04373
 20 Cu    0.00222   -0.01049   -0.02130
 21 Cu    0.00404    0.00091   -0.00432
 22 Cu   -0.00135    0.00290   -0.01460
 23 Cu   -0.00138    0.00566   -0.01015
 24 Cu    0.00146    0.01133    0.00452
 25 Cu    0.00160    0.00117    0.01240
 26 Cu    0.00150   -0.00490    0.00467
 27 Cu    0.00091    0.00119    0.01921
 28 Cu   -0.00072    0.00315    0.02030
 29 Cu   -0.01535   -0.00720    0.00056
 30 Cu    0.00127    0.00073    0.04462
 31 Cu   -0.00224   -0.00058    0.03974
 32 Cu    0.00378    0.00169   -0.01083
 33 Cu   -0.00117   -0.00017   -0.03330
 34 Cu    0.00606   -0.00646    0.00233
 35 Cu   -0.00175   -0.00274    0.00039
 36 Cu    0.00399   -0.00244    0.00073
 37 Cu   -0.00075    0.00705    0.02657
 38 Cu    0.00198    0.00293    0.04500
 39 Cu   -0.00020    0.00168    0.04590
 40 Cu   -0.00186   -0.00337   -0.02611
 41 Cu    0.01009   -0.00577   -0.02287
 42 Cu    0.00825    0.00019   -0.01417
 43 Cu   -0.00329    0.00375    0.00724
 44 Cu   -0.00087    0.01211    0.00504
 45 Cu   -0.00373    0.00156    0.02394
 46 Cu    0.00687   -0.00856    0.00001
 47 Cu    0.00068    0.00094    0.01975
 48 H    -0.05284   -0.00361    0.01671
 49 H     0.05612    0.02221   -0.04732
 50 H    -0.06731    0.16583   -0.24887
 51 H    -0.05374   -0.03050   -0.12695
 52 H     0.21905   -0.14258    0.72421
 53 H     0.02090   -0.00137   -0.01633
 54 H    -0.03304    0.00172   -0.01559
 55 H    -0.13746    0.10627   -0.25387
 56 H     0.16249   -0.38677    0.07950
 57 H     0.00139   -0.02132   -0.00375
 58 H    -0.00548   -0.01320   -0.00967
 59 H     0.01634    0.04439   -0.00182
 60 H     0.00980   -0.00321   -0.01307
 61 H     0.02743    0.04837   -0.02088
 62 H     0.02036    0.03774    0.00142
 63 H     0.00007    0.02584   -0.10841
 64 H     0.00470    0.00492   -0.00094
 65 O    -0.08864   -0.00767    0.00309
 66 O    -0.01447   -0.10396   -0.07762
 67 O     0.00378    0.02866    0.00606
 68 O    -0.11800    0.17096   -0.30619
 69 O    -0.00393   -0.01068    0.00861
 70 O     0.00405    0.15662    0.01378
 71 O     0.05187   -0.04281   -0.03404
 72 O    -0.05237    0.03405    0.02385

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.172909    1.480714   14.195406    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.452911    3.701732   14.195067    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739668    1.479285   14.197161    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024856    3.703436   14.199872    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.315627    4.437982   16.309241    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.028078    2.216608   16.315163    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.739101    4.437720   16.305751    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460416    2.218488   16.309784    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738034    5.927598   14.201813    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025821    8.150912   14.197268    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308370    5.926509   14.202115    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591849    8.155759   14.194370    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601073    6.667606   16.296823    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312574    8.897014   16.299685    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027536    6.667890   16.302939    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305692    1.479322   14.197458    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594407    3.704641   14.197873    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.173553    4.441315   16.302571    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.598031    2.214477   16.292855    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170576    5.927538   14.197046    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.454032    8.149420   14.193073    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.742084    8.893510   16.284506    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.454398    6.667844   16.309778    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172336    8.895156   16.280701    ( 0.0000,  0.0000,  0.0000)
  48 H      0.242821    1.256354   20.071730    ( 0.0000,  0.0000,  0.0000)
  49 H      7.127622    2.120812   19.042973    ( 0.0000,  0.0000,  0.0000)
  50 H      5.799965    2.232147   20.747148    ( 0.0000,  0.0000,  0.0000)
  51 H      2.826998    4.288263   19.833813    ( 0.0000,  0.0000,  0.0000)
  52 H      3.776558    4.172102   18.510070    ( 0.0000,  0.0000,  0.0000)
  53 H      0.651600    3.575516   20.076172    ( 0.0000,  0.0000,  0.0000)
  54 H      0.970557    4.673752   18.999942    ( 0.0000,  0.0000,  0.0000)
  55 H      4.404856    1.419762   20.644124    ( 0.0000,  0.0000,  0.0000)
  56 H      4.331538    3.228016   20.155424    ( 0.0000,  0.0000,  0.0000)
  57 H      0.462700    5.909567   20.765478    ( 0.0000,  0.0000,  0.0000)
  58 H      6.784974    6.677582   20.970450    ( 0.0000,  0.0000,  0.0000)
  59 H      2.808074    8.781511   20.045159    ( 0.0000,  0.0000,  0.0000)
  60 H      4.011904    8.888521   19.025531    ( 0.0000,  0.0000,  0.0000)
  61 H      0.655715    7.899283   20.421737    ( 0.0000,  0.0000,  0.0000)
  62 H      0.991262    8.543235   18.965225    ( 0.0000,  0.0000,  0.0000)
  63 H      4.724597    5.743905   20.371193    ( 0.0000,  0.0000,  0.0000)
  64 H      4.623209    7.310497   20.540779    ( 0.0000,  0.0000,  0.0000)
  65 O      7.400010    2.125803   20.002933    ( 0.0000,  0.0000,  0.0000)
  66 O      3.817493    4.215998   19.551378    ( 0.0000,  0.0000,  0.0000)
  67 O      1.110804    8.746606   19.932132    ( 0.0000,  0.0000,  0.0000)
  68 O      4.792526    2.347419   20.866006    ( 0.0000,  0.0000,  0.0000)
  69 O      0.080575    6.774948   21.084390    ( 0.0000,  0.0000,  0.0000)
  70 O      3.831233    8.849810   20.004081    ( 0.0000,  0.0000,  0.0000)
  71 O      1.148691    4.456220   19.958391    ( 0.0000,  0.0000,  0.0000)
  72 O      5.133859    6.506506   20.847695    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:33:38  -4.58   +inf  -266.738047    3             
iter:   2  05:34:41  -5.94  -3.84  -266.737712    3             
iter:   3  05:35:45  -5.59  -3.93  -266.737655    3             
iter:   4  05:36:48  -5.82  -3.94  -266.737505    2             
iter:   5  05:37:51  -6.18  -3.93  -266.737266    2             
iter:   6  05:38:54  -6.26  -4.22  -266.737280    2             
iter:   7  05:39:57  -6.50  -4.47  -266.737360    2             
iter:   8  05:41:00  -7.19  -4.46  -266.737328    2             
iter:   9  05:42:03  -6.79  -4.56  -266.737271    2             
iter:  10  05:43:06  -8.27  -4.91  -266.737272    2             

Converged after 10 iterations.

Dipole moment: (26.306793, 19.498254, 0.073093) |e|*Ang

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

Kinetic:       -620.782567
Potential:     +465.424199
External:        +0.000000
XC:            -122.057549
Entropy (-ST):   -0.552979
Local:          +10.955134
--------------------------
Free energy:   -267.013761
Extrapolated:  -266.737272

Fermi level: -2.26536

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.51347    0.23070
  0   295     -2.47224    0.22196
  0   296     -2.45117    0.21627
  0   297     -2.30299    0.14824

  1   294     -2.56750    0.23838
  1   295     -2.55337    0.23671
  1   296     -2.50229    0.22861
  1   297     -2.39565    0.19658



Forces in eV/Ang:
  0 Cu    0.00174   -0.00070    0.03993
  1 Cu    0.00207    0.00052    0.04594
  2 Cu   -0.00196   -0.00185    0.04144
  3 Cu    0.00086    0.00285    0.04526
  4 Cu    0.00805   -0.00191   -0.02016
  5 Cu    0.00700   -0.00412   -0.02209
  6 Cu    0.00571   -0.00000   -0.01949
  7 Cu    0.00232   -0.00698   -0.01257
  8 Cu   -0.00895   -0.00282    0.00195
  9 Cu    0.00112    0.00078   -0.00106
 10 Cu   -0.00176    0.00223    0.01133
 11 Cu   -0.00031   -0.00548   -0.00027
 12 Cu   -0.01710   -0.00374    0.00749
 13 Cu   -0.00544    0.01183    0.01123
 14 Cu    0.00446    0.01275   -0.09528
 15 Cu   -0.00308    0.00747   -0.00330
 16 Cu   -0.00049    0.00033    0.04462
 17 Cu    0.00223    0.00406    0.03747
 18 Cu   -0.00043    0.00137    0.04382
 19 Cu   -0.00102    0.00344    0.04414
 20 Cu    0.00264   -0.01131   -0.02096
 21 Cu    0.00465    0.00198   -0.00514
 22 Cu   -0.00094    0.00302   -0.01270
 23 Cu   -0.00162    0.00246   -0.00891
 24 Cu   -0.00084    0.01125    0.00503
 25 Cu    0.00155    0.00107    0.01136
 26 Cu    0.00101   -0.00665    0.00511
 27 Cu    0.00185   -0.00006    0.02079
 28 Cu   -0.00195    0.00252    0.02176
 29 Cu   -0.01684   -0.00901   -0.00153
 30 Cu    0.00133    0.00060    0.04494
 31 Cu   -0.00214   -0.00073    0.04016
 32 Cu    0.00426    0.00166   -0.01112
 33 Cu   -0.00193   -0.00070   -0.03398
 34 Cu    0.00610   -0.00479    0.00224
 35 Cu   -0.00121   -0.00228    0.00030
 36 Cu    0.00437   -0.00209   -0.00204
 37 Cu   -0.00026    0.00901    0.02854
 38 Cu    0.00206    0.00304    0.04559
 39 Cu   -0.00022    0.00178    0.04632
 40 Cu   -0.00110   -0.00423   -0.02524
 41 Cu    0.01020   -0.00521   -0.02320
 42 Cu    0.00801    0.00087   -0.01420
 43 Cu   -0.00381    0.00398    0.00607
 44 Cu    0.00001    0.01173    0.00457
 45 Cu   -0.00450    0.00164    0.02552
 46 Cu    0.00787   -0.00990   -0.00314
 47 Cu    0.00099    0.00007    0.02096
 48 H    -0.04542   -0.00941    0.01575
 49 H     0.06027    0.02216   -0.02763
 50 H    -0.07042    0.16790   -0.25067
 51 H    -0.04816   -0.03021   -0.12699
 52 H     0.21993   -0.14100    0.72041
 53 H     0.01965   -0.00880   -0.01522
 54 H    -0.03338    0.00219   -0.01852
 55 H    -0.13457    0.10927   -0.24905
 56 H     0.16328   -0.38665    0.07818
 57 H     0.00147   -0.02163   -0.00276
 58 H     0.00136   -0.01216   -0.00900
 59 H     0.01059    0.03797   -0.00060
 60 H     0.00910   -0.00642   -0.01845
 61 H     0.02631    0.05061   -0.02282
 62 H     0.01524    0.03357   -0.01544
 63 H    -0.00699    0.01221   -0.11316
 64 H     0.00896   -0.00063    0.00023
 65 O    -0.09464   -0.00373   -0.01698
 66 O    -0.01796   -0.10346   -0.08022
 67 O     0.01078    0.03267    0.02506
 68 O    -0.12315    0.16742   -0.30236
 69 O    -0.01554   -0.01172    0.00669
 70 O     0.01131    0.16102    0.01780
 71 O     0.05523   -0.03495   -0.03104
 72 O    -0.04975    0.04925    0.03127

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.173349    1.480404   14.195507    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.452797    3.701335   14.194116    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740110    1.479304   14.197674    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025540    3.703045   14.198530    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.315881    4.437675   16.309625    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.028676    2.216757   16.315526    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.739659    4.437424   16.303532    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.461133    2.218755   16.310432    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738447    5.928003   14.201323    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026649    8.150972   14.197168    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308675    5.926285   14.202718    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592536    8.155574   14.194172    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601556    6.667755   16.296963    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313482    8.897106   16.299603    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027999    6.667964   16.303210    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.306192    1.478882   14.197423    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594756    3.704473   14.198197    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.174379    4.441066   16.303342    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.598636    2.214293   16.292847    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.171139    5.927295   14.197732    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.454457    8.149459   14.193266    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.742791    8.893418   16.284405    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.455051    6.667741   16.310458    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173116    8.895276   16.280688    ( 0.0000,  0.0000,  0.0000)
  48 H      0.242978    1.254791   20.071991    ( 0.0000,  0.0000,  0.0000)
  49 H      7.128218    2.119704   19.043790    ( 0.0000,  0.0000,  0.0000)
  50 H      5.799154    2.232254   20.748348    ( 0.0000,  0.0000,  0.0000)
  51 H      2.824659    4.286666   19.834134    ( 0.0000,  0.0000,  0.0000)
  52 H      3.773510    4.167258   18.509613    ( 0.0000,  0.0000,  0.0000)
  53 H      0.651159    3.574420   20.075951    ( 0.0000,  0.0000,  0.0000)
  54 H      0.969511    4.673955   19.000885    ( 0.0000,  0.0000,  0.0000)
  55 H      4.404734    1.419636   20.643749    ( 0.0000,  0.0000,  0.0000)
  56 H      4.328206    3.230977   20.151158    ( 0.0000,  0.0000,  0.0000)
  57 H      0.460753    5.907817   20.767038    ( 0.0000,  0.0000,  0.0000)
  58 H      6.781997    6.675392   20.969926    ( 0.0000,  0.0000,  0.0000)
  59 H      2.807816    8.780143   20.044199    ( 0.0000,  0.0000,  0.0000)
  60 H      4.012769    8.887774   19.025926    ( 0.0000,  0.0000,  0.0000)
  61 H      0.654490    7.896784   20.421799    ( 0.0000,  0.0000,  0.0000)
  62 H      0.991652    8.539813   18.965172    ( 0.0000,  0.0000,  0.0000)
  63 H      4.724047    5.741441   20.365699    ( 0.0000,  0.0000,  0.0000)
  64 H      4.621869    7.307152   20.541700    ( 0.0000,  0.0000,  0.0000)
  65 O      7.401179    2.125093   20.002808    ( 0.0000,  0.0000,  0.0000)
  66 O      3.815523    4.214242   19.550685    ( 0.0000,  0.0000,  0.0000)
  67 O      1.110057    8.743579   19.932295    ( 0.0000,  0.0000,  0.0000)
  68 O      4.791645    2.347472   20.864709    ( 0.0000,  0.0000,  0.0000)
  69 O      0.077569    6.773676   21.084542    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830820    8.847419   20.004250    ( 0.0000,  0.0000,  0.0000)
  71 O      1.149046    4.454724   19.958614    ( 0.0000,  0.0000,  0.0000)
  72 O      5.131810    6.503404   20.847288    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:45:11  -4.55   +inf  -266.736256    3             
iter:   2  05:46:14  -5.88  -3.80  -266.735983    3             
iter:   3  05:47:17  -5.51  -3.93  -266.735812    3             
iter:   4  05:48:20  -6.09  -3.99  -266.735680    2             
iter:   5  05:49:23  -6.38  -4.10  -266.735547    2             
iter:   6  05:50:26  -6.36  -4.13  -266.735565    2             
iter:   7  05:51:29  -6.47  -4.44  -266.735644    2             
iter:   8  05:52:32  -7.34  -4.43  -266.735603    2             
iter:   9  05:53:35  -6.95  -4.54  -266.735550    2             
iter:  10  05:54:39  -7.66  -4.80  -266.735546    2             

Converged after 10 iterations.

Dipole moment: (26.437716, 19.772598, 0.069794) |e|*Ang

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

Kinetic:       -620.737729
Potential:     +465.385484
External:        +0.000000
XC:            -122.060949
Entropy (-ST):   -0.552976
Local:          +10.954135
--------------------------
Free energy:   -267.012034
Extrapolated:  -266.735546

Fermi level: -2.26786

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.51609    0.23072
  0   295     -2.47472    0.22195
  0   296     -2.45370    0.21628
  0   297     -2.30555    0.14828

  1   294     -2.57007    0.23839
  1   295     -2.55580    0.23670
  1   296     -2.50484    0.22862
  1   297     -2.39812    0.19657



Forces in eV/Ang:
  0 Cu    0.00182   -0.00048    0.04014
  1 Cu    0.00201    0.00062    0.04613
  2 Cu   -0.00198   -0.00169    0.04166
  3 Cu    0.00096    0.00296    0.04540
  4 Cu    0.00818   -0.00343   -0.02219
  5 Cu    0.00768   -0.00391   -0.02121
  6 Cu    0.00714   -0.00082   -0.02079
  7 Cu    0.00223   -0.00655   -0.01220
  8 Cu   -0.00929   -0.00185    0.00205
  9 Cu    0.00292    0.00187    0.00288
 10 Cu   -0.00185    0.00167    0.00902
 11 Cu   -0.00147   -0.00453    0.00535
 12 Cu   -0.01513   -0.00331    0.00509
 13 Cu   -0.00469    0.01046    0.00850
 14 Cu    0.00490    0.01289   -0.08908
 15 Cu   -0.00384    0.00602   -0.00597
 16 Cu   -0.00062    0.00020    0.04472
 17 Cu    0.00217    0.00401    0.03770
 18 Cu   -0.00038    0.00120    0.04373
 19 Cu   -0.00107    0.00331    0.04419
 20 Cu    0.00295   -0.01195   -0.02037
 21 Cu    0.00572    0.00275   -0.00645
 22 Cu   -0.00074    0.00296   -0.01071
 23 Cu   -0.00161    0.00074   -0.00744
 24 Cu   -0.00260    0.01098    0.00578
 25 Cu    0.00207    0.00164    0.00872
 26 Cu    0.00000   -0.00684    0.00638
 27 Cu    0.00206   -0.00111    0.02099
 28 Cu   -0.00330    0.00239    0.02114
 29 Cu   -0.01607   -0.00866   -0.00367
 30 Cu    0.00127    0.00077    0.04515
 31 Cu   -0.00221   -0.00068    0.04030
 32 Cu    0.00460    0.00174   -0.01123
 33 Cu   -0.00285   -0.00152   -0.03490
 34 Cu    0.00584   -0.00298    0.00295
 35 Cu   -0.00143   -0.00236   -0.00051
 36 Cu    0.00196   -0.00200   -0.00494
 37 Cu   -0.00040    0.00963    0.02769
 38 Cu    0.00212    0.00286    0.04569
 39 Cu   -0.00010    0.00162    0.04633
 40 Cu   -0.00028   -0.00485   -0.02433
 41 Cu    0.01060   -0.00435   -0.02348
 42 Cu    0.00772    0.00143   -0.01504
 43 Cu   -0.00480    0.00456    0.00356
 44 Cu    0.00071    0.01123    0.00368
 45 Cu   -0.00393    0.00259    0.02572
 46 Cu    0.00725   -0.00921   -0.00637
 47 Cu    0.00026   -0.00027    0.02104
 48 H    -0.04793   -0.00123    0.01377
 49 H     0.05195    0.02144   -0.05390
 50 H    -0.07975    0.16760   -0.25071
 51 H    -0.04704   -0.03085   -0.12643
 52 H     0.22144   -0.13845    0.70915
 53 H     0.01934   -0.01733   -0.01401
 54 H    -0.03301    0.00258   -0.02188
 55 H    -0.13068    0.11062   -0.24379
 56 H     0.16384   -0.38502    0.08121
 57 H    -0.00546   -0.00580    0.00357
 58 H     0.00347   -0.01056   -0.00886
 59 H     0.00582    0.03396    0.00182
 60 H     0.00649   -0.00955   -0.01314
 61 H     0.02284    0.04959   -0.02174
 62 H     0.01345    0.03536   -0.00739
 63 H     0.01751    0.05775   -0.07992
 64 H    -0.01021    0.03282   -0.01263
 65 O    -0.07794   -0.01425    0.01670
 66 O    -0.01732   -0.09929   -0.07568
 67 O     0.01533    0.03516    0.01139
 68 O    -0.11909    0.16093   -0.29912
 69 O    -0.01280   -0.03222    0.00000
 70 O     0.01928    0.16540    0.00827
 71 O     0.05646   -0.02427   -0.02644
 72 O    -0.05600   -0.03917    0.01097

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.173774    1.480103   14.195648    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453119    3.701113   14.193139    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740554    1.479518   14.198368    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025967    3.702737   14.197468    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.316131    4.437338   16.309515    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029468    2.217106   16.315451    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.740235    4.437046   16.303368    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.461995    2.219256   16.310795    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738952    5.927998   14.200815    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027453    8.151235   14.197075    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308990    5.926044   14.203472    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.593324    8.155165   14.193933    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.602280    6.667954   16.297236    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.314512    8.897215   16.299621    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028247    6.667782   16.302993    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.306887    1.478378   14.197326    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595310    3.704263   14.198580    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.175793    4.440768   16.303786    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.599458    2.214305   16.293016    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.171767    5.927084   14.198499    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455042    8.149630   14.193457    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.743514    8.893359   16.284353    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456182    6.667359   16.310602    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.174097    8.895380   16.280773    ( 0.0000,  0.0000,  0.0000)
  48 H      0.244024    1.252741   20.071764    ( 0.0000,  0.0000,  0.0000)
  49 H      7.128624    2.118363   19.044898    ( 0.0000,  0.0000,  0.0000)
  50 H      5.797951    2.233061   20.749167    ( 0.0000,  0.0000,  0.0000)
  51 H      2.822752    4.284958   19.834777    ( 0.0000,  0.0000,  0.0000)
  52 H      3.769312    4.161329   18.508781    ( 0.0000,  0.0000,  0.0000)
  53 H      0.650288    3.572855   20.075660    ( 0.0000,  0.0000,  0.0000)
  54 H      0.968275    4.674178   19.001999    ( 0.0000,  0.0000,  0.0000)
  55 H      4.404501    1.419602   20.643455    ( 0.0000,  0.0000,  0.0000)
  56 H      4.324791    3.232908   20.145959    ( 0.0000,  0.0000,  0.0000)
  57 H      0.458363    5.906123   20.769072    ( 0.0000,  0.0000,  0.0000)
  58 H      6.778541    6.673193   20.969315    ( 0.0000,  0.0000,  0.0000)
  59 H      2.807300    8.777375   20.043091    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013479    8.886266   19.026230    ( 0.0000,  0.0000,  0.0000)
  61 H      0.652870    7.894098   20.421974    ( 0.0000,  0.0000,  0.0000)
  62 H      0.991774    8.535851   18.965074    ( 0.0000,  0.0000,  0.0000)
  63 H      4.723512    5.738817   20.360453    ( 0.0000,  0.0000,  0.0000)
  64 H      4.620241    7.303564   20.542413    ( 0.0000,  0.0000,  0.0000)
  65 O      7.403052    2.123844   20.003057    ( 0.0000,  0.0000,  0.0000)
  66 O      3.813435    4.211725   19.549446    ( 0.0000,  0.0000,  0.0000)
  67 O      1.109494    8.740218   19.932609    ( 0.0000,  0.0000,  0.0000)
  68 O      4.790459    2.347504   20.863408    ( 0.0000,  0.0000,  0.0000)
  69 O      0.073901    6.772064   21.084394    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830459    8.845058   20.004251    ( 0.0000,  0.0000,  0.0000)
  71 O      1.149545    4.453025   19.959020    ( 0.0000,  0.0000,  0.0000)
  72 O      5.129194    6.498513   20.846969    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:56:44  -4.44   +inf  -266.734639    3             
iter:   2  05:57:47  -5.62  -3.71  -266.734168    3             
iter:   3  05:58:50  -6.09  -3.80  -266.734179    3             
iter:   4  05:59:53  -5.79  -3.83  -266.733844    3             
iter:   5  06:00:56  -6.08  -3.96  -266.733633    2             
iter:   6  06:01:59  -6.31  -4.13  -266.733639    2             
iter:   7  06:03:03  -6.34  -4.42  -266.733755    2             
iter:   8  06:04:06  -7.13  -4.36  -266.733706    2             
iter:   9  06:05:09  -6.72  -4.49  -266.733635    2             
iter:  10  06:06:13  -8.00  -4.82  -266.733646    2             

Converged after 10 iterations.

Dipole moment: (26.604283, 20.077056, 0.066616) |e|*Ang

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

Kinetic:       -620.715202
Potential:     +465.370460
External:        +0.000000
XC:            -122.065759
Entropy (-ST):   -0.552960
Local:          +10.953336
--------------------------
Free energy:   -267.010125
Extrapolated:  -266.733646

Fermi level: -2.27024

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.51853    0.23073
  0   295     -2.47708    0.22195
  0   296     -2.45609    0.21628
  0   297     -2.30792    0.14827

  1   294     -2.57250    0.23840
  1   295     -2.55812    0.23670
  1   296     -2.50723    0.22863
  1   297     -2.40047    0.19656



Forces in eV/Ang:
  0 Cu    0.00181   -0.00041    0.04020
  1 Cu    0.00203    0.00053    0.04604
  2 Cu   -0.00208   -0.00168    0.04169
  3 Cu    0.00089    0.00291    0.04536
  4 Cu    0.00843   -0.00507   -0.02399
  5 Cu    0.00838   -0.00390   -0.02015
  6 Cu    0.00883   -0.00116   -0.02115
  7 Cu    0.00190   -0.00622   -0.01157
  8 Cu   -0.00903   -0.00077    0.00215
  9 Cu    0.00275    0.00300    0.00831
 10 Cu   -0.00176   -0.00025    0.00545
 11 Cu   -0.00076   -0.00315    0.01087
 12 Cu   -0.01220   -0.00126    0.00591
 13 Cu   -0.00455    0.00845    0.00885
 14 Cu    0.00634    0.01432   -0.09067
 15 Cu   -0.00409    0.00365   -0.00666
 16 Cu   -0.00054    0.00027    0.04474
 17 Cu    0.00220    0.00403    0.03797
 18 Cu   -0.00043    0.00121    0.04337
 19 Cu   -0.00098    0.00332    0.04411
 20 Cu    0.00342   -0.01298   -0.01936
 21 Cu    0.00739    0.00376   -0.00718
 22 Cu   -0.00042    0.00329   -0.00792
 23 Cu   -0.00187    0.00080   -0.00473
 24 Cu   -0.00410    0.00893    0.00675
 25 Cu    0.00349    0.00233    0.00512
 26 Cu   -0.00104   -0.00660    0.00846
 27 Cu    0.00174   -0.00333    0.02161
 28 Cu   -0.00500    0.00104    0.02117
 29 Cu   -0.01340   -0.00753   -0.00273
 30 Cu    0.00136    0.00078    0.04512
 31 Cu   -0.00217   -0.00076    0.04024
 32 Cu    0.00528    0.00146   -0.01138
 33 Cu   -0.00385   -0.00207   -0.03533
 34 Cu    0.00516   -0.00056    0.00425
 35 Cu   -0.00211   -0.00146   -0.00166
 36 Cu   -0.00274   -0.00013   -0.00517
 37 Cu   -0.00105    0.00978    0.02806
 38 Cu    0.00206    0.00290    0.04574
 39 Cu   -0.00026    0.00162    0.04632
 40 Cu    0.00061   -0.00582   -0.02312
 41 Cu    0.01088   -0.00371   -0.02325
 42 Cu    0.00671    0.00257   -0.01565
 43 Cu   -0.00619    0.00495    0.00041
 44 Cu    0.00092    0.00933    0.00280
 45 Cu   -0.00283    0.00299    0.02694
 46 Cu    0.00490   -0.00745   -0.00617
 47 Cu   -0.00040   -0.00161    0.02157
 48 H    -0.05024    0.00546    0.01371
 49 H     0.04846    0.02049   -0.06810
 50 H    -0.08641    0.16223   -0.24814
 51 H    -0.05286   -0.03291   -0.12584
 52 H     0.22261   -0.13570    0.69345
 53 H     0.02832   -0.01364   -0.01420
 54 H    -0.03066    0.00178   -0.01977
 55 H    -0.12708    0.10601   -0.23967
 56 H     0.16166   -0.37951    0.08790
 57 H    -0.00711   -0.00746    0.00288
 58 H    -0.00152   -0.01363   -0.01018
 59 H     0.01245    0.03390    0.00448
 60 H     0.00587   -0.01155   -0.01390
 61 H     0.02065    0.04936   -0.02044
 62 H     0.01375    0.03968    0.01067
 63 H     0.01493    0.05226   -0.08010
 64 H    -0.00675    0.02828   -0.01098
 65 O    -0.07042   -0.01873    0.03023
 66 O    -0.01085   -0.09107   -0.07073
 67 O     0.01706    0.03097   -0.01170
 68 O    -0.11365    0.16017   -0.29716
 69 O    -0.00996   -0.02520    0.00309
 70 O     0.01424    0.16262    0.00791
 71 O     0.04509   -0.02714   -0.02654
 72 O    -0.05767   -0.02321    0.01162

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.174196    1.479874   14.195851    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453947    3.701144   14.192368    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740997    1.479896   14.199144    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026114    3.702584   14.196990    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.316499    4.437057   16.308863    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030497    2.217614   16.314901    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.740886    4.436643   16.305484    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.463024    2.219949   16.310844    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.739550    5.927508   14.200429    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028163    8.151668   14.197027    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309366    5.925816   14.204260    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.594184    8.154521   14.193730    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603273    6.668140   16.297683    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.315617    8.897304   16.299773    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028347    6.667351   16.302248    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.307777    1.477905   14.197208    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.596090    3.704045   14.198993    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.177730    4.440495   16.303868    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.600510    2.214563   16.293419    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.172413    5.926928   14.199245    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455817    8.149885   14.193621    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.744288    8.893359   16.284408    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457779    6.666733   16.310143    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.175285    8.895432   16.281005    ( 0.0000,  0.0000,  0.0000)
  48 H      0.245948    1.250381   20.070995    ( 0.0000,  0.0000,  0.0000)
  49 H      7.128680    2.116728   19.045814    ( 0.0000,  0.0000,  0.0000)
  50 H      5.796181    2.234393   20.749348    ( 0.0000,  0.0000,  0.0000)
  51 H      2.821206    4.283045   19.835801    ( 0.0000,  0.0000,  0.0000)
  52 H      3.763764    4.154106   18.507393    ( 0.0000,  0.0000,  0.0000)
  53 H      0.649241    3.570914   20.075297    ( 0.0000,  0.0000,  0.0000)
  54 H      0.966893    4.674405   19.003355    ( 0.0000,  0.0000,  0.0000)
  55 H      4.404282    1.419403   20.643083    ( 0.0000,  0.0000,  0.0000)
  56 H      4.321468    3.233481   20.140054    ( 0.0000,  0.0000,  0.0000)
  57 H      0.455457    5.904480   20.771566    ( 0.0000,  0.0000,  0.0000)
  58 H      6.774440    6.670925   20.968579    ( 0.0000,  0.0000,  0.0000)
  59 H      2.806696    8.773020   20.041915    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013969    8.883789   19.026392    ( 0.0000,  0.0000,  0.0000)
  61 H      0.650764    7.891252   20.422314    ( 0.0000,  0.0000,  0.0000)
  62 H      0.991609    8.531478   18.965512    ( 0.0000,  0.0000,  0.0000)
  63 H      4.722929    5.735801   20.355615    ( 0.0000,  0.0000,  0.0000)
  64 H      4.618419    7.299564   20.542911    ( 0.0000,  0.0000,  0.0000)
  65 O      7.405914    2.121843   20.004185    ( 0.0000,  0.0000,  0.0000)
  66 O      3.811415    4.208587   19.547662    ( 0.0000,  0.0000,  0.0000)
  67 O      1.109203    8.736431   19.932362    ( 0.0000,  0.0000,  0.0000)
  68 O      4.789137    2.347353   20.862025    ( 0.0000,  0.0000,  0.0000)
  69 O      0.069651    6.770309   21.083982    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830001    8.842693   20.004014    ( 0.0000,  0.0000,  0.0000)
  71 O      1.149844    4.451065   19.959606    ( 0.0000,  0.0000,  0.0000)
  72 O      5.125932    6.492181   20.846797    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:09:22  -4.28   +inf  -266.733479    3             
iter:   2  06:10:25  -5.33  -3.55  -266.732339    3             
iter:   3  06:11:28  -5.89  -3.65  -266.732084    3             
iter:   4  06:12:31  -5.74  -3.77  -266.731690    3             
iter:   5  06:13:34  -5.89  -3.93  -266.731402    2             
iter:   6  06:14:38  -6.16  -4.03  -266.731386    3             
iter:   7  06:15:41  -6.17  -4.32  -266.731518    2             
iter:   8  06:16:44  -6.83  -4.32  -266.731489    2             
iter:   9  06:17:47  -6.47  -4.37  -266.731386    2             
iter:  10  06:18:50  -7.65  -4.61  -266.731409    2             

Converged after 10 iterations.

Dipole moment: (26.808081, 20.420281, 0.063577) |e|*Ang

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

Kinetic:       -620.694190
Potential:     +465.363971
External:        +0.000000
XC:            -122.077339
Entropy (-ST):   -0.552928
Local:          +10.952613
--------------------------
Free energy:   -267.007873
Extrapolated:  -266.731409

Fermi level: -2.27248

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.52068    0.23072
  0   295     -2.47930    0.22194
  0   296     -2.45833    0.21628
  0   297     -2.31007    0.14822

  1   294     -2.57478    0.23840
  1   295     -2.56037    0.23670
  1   296     -2.50944    0.22862
  1   297     -2.40267    0.19654



Forces in eV/Ang:
  0 Cu    0.00187   -0.00034    0.04026
  1 Cu    0.00205    0.00060    0.04619
  2 Cu   -0.00228   -0.00164    0.04170
  3 Cu    0.00082    0.00301    0.04547
  4 Cu    0.00918   -0.00628   -0.02526
  5 Cu    0.00902   -0.00358   -0.01883
  6 Cu    0.00991   -0.00111   -0.02037
  7 Cu    0.00177   -0.00562   -0.01066
  8 Cu   -0.00852   -0.00011    0.00248
  9 Cu    0.00086    0.00287    0.01368
 10 Cu   -0.00123   -0.00285    0.00104
 11 Cu    0.00170   -0.00248    0.01391
 12 Cu   -0.00827    0.00115    0.01090
 13 Cu   -0.00474    0.00469    0.01345
 14 Cu    0.00801    0.01579   -0.09943
 15 Cu   -0.00456   -0.00046   -0.00399
 16 Cu   -0.00055    0.00035    0.04486
 17 Cu    0.00220    0.00398    0.03814
 18 Cu   -0.00045    0.00120    0.04319
 19 Cu   -0.00090    0.00317    0.04421
 20 Cu    0.00369   -0.01379   -0.01816
 21 Cu    0.00897    0.00410   -0.00746
 22 Cu   -0.00026    0.00337   -0.00529
 23 Cu   -0.00209    0.00262   -0.00221
 24 Cu   -0.00449    0.00622    0.00758
 25 Cu    0.00482    0.00321    0.00065
 26 Cu   -0.00233   -0.00422    0.01144
 27 Cu    0.00109   -0.00496    0.02332
 28 Cu   -0.00602   -0.00036    0.02248
 29 Cu   -0.00883   -0.00423    0.00224
 30 Cu    0.00149    0.00083    0.04515
 31 Cu   -0.00216   -0.00080    0.04031
 32 Cu    0.00593    0.00113   -0.01110
 33 Cu   -0.00440   -0.00251   -0.03513
 34 Cu    0.00412    0.00171    0.00575
 35 Cu   -0.00343   -0.00097   -0.00353
 36 Cu   -0.00911    0.00212   -0.00169
 37 Cu   -0.00181    0.00791    0.03066
 38 Cu    0.00207    0.00295    0.04582
 39 Cu   -0.00037    0.00143    0.04637
 40 Cu    0.00158   -0.00657   -0.02211
 41 Cu    0.01142   -0.00358   -0.02266
 42 Cu    0.00607    0.00341   -0.01630
 43 Cu   -0.00722    0.00520   -0.00309
 44 Cu    0.00022    0.00723    0.00247
 45 Cu   -0.00184    0.00339    0.02973
 46 Cu    0.00049   -0.00353   -0.00164
 47 Cu   -0.00142   -0.00260    0.02214
 48 H    -0.04458   -0.00108    0.01727
 49 H     0.06219    0.01961   -0.02919
 50 H    -0.07784    0.15112   -0.24333
 51 H    -0.05697   -0.03583   -0.12693
 52 H     0.22465   -0.13157    0.67900
 53 H     0.03940   -0.00911   -0.01403
 54 H    -0.02758    0.00062   -0.01668
 55 H    -0.12410    0.09736   -0.23637
 56 H     0.15709   -0.36904    0.09769
 57 H    -0.00404   -0.02209   -0.00341
 58 H    -0.00531   -0.01954   -0.01168
 59 H     0.02087    0.03771    0.00635
 60 H     0.00662   -0.01237   -0.02108
 61 H     0.02335    0.05466   -0.02421
 62 H     0.01002    0.03545   -0.01081
 63 H    -0.00788    0.00919   -0.10634
 64 H     0.00953    0.00004   -0.00132
 65 O    -0.09359   -0.00352   -0.02296
 66 O    -0.00954   -0.08553   -0.06704
 67 O     0.01908    0.02419    0.01509
 68 O    -0.11923    0.16153   -0.29445
 69 O    -0.01136   -0.00178    0.01215
 70 O     0.00955    0.15414    0.01591
 71 O     0.03356   -0.02870   -0.02723
 72 O    -0.05037    0.05643    0.02854

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.174650    1.479784   14.196165    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455302    3.701476   14.192124    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741447    1.480367   14.199841    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026018    3.702659   14.197420    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.317193    4.436965   16.307780    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.031814    2.218164   16.314003    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.741696    4.436305   16.309875    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.464245    2.220711   16.310687    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740243    5.926503   14.200352    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028726    8.152195   14.197071    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309871    5.925650   14.204885    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.595070    8.153717   14.193704    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.604562    6.668247   16.298402    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.316763    8.897320   16.300152    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028478    6.666759   16.301092    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308841    1.477592   14.197139    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.597100    3.703854   14.199373    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.180044    4.440363   16.303706    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.601801    2.215056   16.294221    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.173031    5.926853   14.199824    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456783    8.150142   14.193743    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745159    8.893456   16.284708    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.459749    6.666000   16.309168    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.176667    8.895394   16.281453    ( 0.0000,  0.0000,  0.0000)
  48 H      0.249017    1.247431   20.069767    ( 0.0000,  0.0000,  0.0000)
  49 H      7.128869    2.114712   19.047971    ( 0.0000,  0.0000,  0.0000)
  50 H      5.794162    2.235739   20.748608    ( 0.0000,  0.0000,  0.0000)
  51 H      2.819957    4.280737   19.837212    ( 0.0000,  0.0000,  0.0000)
  52 H      3.756603    4.145306   18.505261    ( 0.0000,  0.0000,  0.0000)
  53 H      0.648495    3.568777   20.074872    ( 0.0000,  0.0000,  0.0000)
  54 H      0.965413    4.674617   19.005038    ( 0.0000,  0.0000,  0.0000)
  55 H      4.404227    1.418496   20.642318    ( 0.0000,  0.0000,  0.0000)
  56 H      4.318333    3.232488   20.133830    ( 0.0000,  0.0000,  0.0000)
  57 H      0.452120    5.902377   20.774281    ( 0.0000,  0.0000,  0.0000)
  58 H      6.769529    6.668384   20.967667    ( 0.0000,  0.0000,  0.0000)
  59 H      2.806318    8.766993   20.040742    ( 0.0000,  0.0000,  0.0000)
  60 H      4.014205    8.880098   19.026060    ( 0.0000,  0.0000,  0.0000)
  61 H      0.648234    7.888485   20.422693    ( 0.0000,  0.0000,  0.0000)
  62 H      0.990985    8.526539   18.965783    ( 0.0000,  0.0000,  0.0000)
  63 H      4.721538    5.730775   20.350454    ( 0.0000,  0.0000,  0.0000)
  64 H      4.616956    7.294098   20.543465    ( 0.0000,  0.0000,  0.0000)
  65 O      7.408928    2.119589   20.004244    ( 0.0000,  0.0000,  0.0000)
  66 O      3.809535    4.204946   19.545328    ( 0.0000,  0.0000,  0.0000)
  67 O      1.109310    8.731990   19.932459    ( 0.0000,  0.0000,  0.0000)
  68 O      4.787560    2.346871   20.860474    ( 0.0000,  0.0000,  0.0000)
  69 O      0.064736    6.769288   21.083584    ( 0.0000,  0.0000,  0.0000)
  70 O      3.829234    8.840065   20.003797    ( 0.0000,  0.0000,  0.0000)
  71 O      1.149477    4.448814   19.960368    ( 0.0000,  0.0000,  0.0000)
  72 O      5.122250    6.487045   20.847411    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:23:06  -4.15   +inf  -266.730535    3             
iter:   2  06:24:09  -5.37  -3.53  -266.729288    3             
iter:   3  06:25:12  -5.67  -3.66  -266.729209    3             
iter:   4  06:26:15  -5.74  -3.72  -266.728827    3             
iter:   5  06:27:18  -5.75  -3.84  -266.728497    2             
iter:   6  06:28:21  -6.18  -4.02  -266.728462    3             
iter:   7  06:29:24  -6.29  -4.29  -266.728536    2             
iter:   8  06:30:27  -7.01  -4.42  -266.728538    2             
iter:   9  06:31:30  -6.57  -4.41  -266.728466    2             
iter:  10  06:32:33  -7.55  -4.57  -266.728492    2             

Converged after 10 iterations.

Dipole moment: (27.036806, 20.824671, 0.060663) |e|*Ang

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

Kinetic:       -620.631360
Potential:     +465.313966
External:        +0.000000
XC:            -122.083820
Entropy (-ST):   -0.552908
Local:          +10.949177
--------------------------
Free energy:   -267.004946
Extrapolated:  -266.728492

Fermi level: -2.27467

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.52284    0.23071
  0   295     -2.48144    0.22193
  0   296     -2.46055    0.21629
  0   297     -2.31213    0.14814

  1   294     -2.57697    0.23840
  1   295     -2.56249    0.23669
  1   296     -2.51157    0.22861
  1   297     -2.40484    0.19653



Forces in eV/Ang:
  0 Cu    0.00201   -0.00033    0.04052
  1 Cu    0.00215    0.00061    0.04647
  2 Cu   -0.00256   -0.00163    0.04199
  3 Cu    0.00071    0.00309    0.04569
  4 Cu    0.01031   -0.00676   -0.02548
  5 Cu    0.00955   -0.00331   -0.01764
  6 Cu    0.01017   -0.00061   -0.01850
  7 Cu    0.00189   -0.00514   -0.00970
  8 Cu   -0.00751   -0.00022    0.00248
  9 Cu   -0.00301    0.00132    0.01655
 10 Cu   -0.00030   -0.00601   -0.00373
 11 Cu    0.00592   -0.00280    0.01239
 12 Cu   -0.00397    0.00144    0.01627
 13 Cu   -0.00488    0.00065    0.01844
 14 Cu    0.00962    0.01520   -0.11649
 15 Cu   -0.00554   -0.00426   -0.00042
 16 Cu   -0.00051    0.00046    0.04510
 17 Cu    0.00216    0.00390    0.03846
 18 Cu   -0.00045    0.00122    0.04330
 19 Cu   -0.00076    0.00309    0.04449
 20 Cu    0.00391   -0.01415   -0.01701
 21 Cu    0.01019    0.00381   -0.00711
 22 Cu   -0.00009    0.00344   -0.00355
 23 Cu   -0.00231    0.00690   -0.00166
 24 Cu   -0.00384    0.00327    0.00722
 25 Cu    0.00579    0.00430   -0.00438
 26 Cu   -0.00357   -0.00008    0.01322
 27 Cu   -0.00013   -0.00613    0.02213
 28 Cu   -0.00612    0.00024    0.02091
 29 Cu   -0.00308    0.00016    0.00681
 30 Cu    0.00161    0.00084    0.04548
 31 Cu   -0.00219   -0.00084    0.04053
 32 Cu    0.00664    0.00048   -0.01043
 33 Cu   -0.00411   -0.00269   -0.03427
 34 Cu    0.00255    0.00316    0.00731
 35 Cu   -0.00519   -0.00071   -0.00560
 36 Cu   -0.01645    0.00227    0.00119
 37 Cu   -0.00255    0.00511    0.02758
 38 Cu    0.00199    0.00304    0.04606
 39 Cu   -0.00051    0.00127    0.04662
 40 Cu    0.00249   -0.00692   -0.02143
 41 Cu    0.01213   -0.00397   -0.02171
 42 Cu    0.00587    0.00396   -0.01669
 43 Cu   -0.00751    0.00534   -0.00699
 44 Cu   -0.00122    0.00532    0.00171
 45 Cu   -0.00026    0.00481    0.02973
 46 Cu   -0.00523    0.00122    0.00212
 47 Cu   -0.00351   -0.00151    0.02107
 48 H    -0.05398    0.01178    0.01906
 49 H     0.05290    0.01736   -0.07444
 50 H    -0.06815    0.13944   -0.23580
 51 H    -0.05455   -0.03758   -0.12943
 52 H     0.22959   -0.12390    0.66946
 53 H     0.03960   -0.01928   -0.01215
 54 H    -0.02625    0.00069   -0.01940
 55 H    -0.12305    0.09095   -0.23258
 56 H     0.15257   -0.35714    0.11171
 57 H    -0.01480    0.00053    0.00312
 58 H    -0.00224   -0.02047   -0.01105
 59 H     0.01726    0.04485    0.00899
 60 H     0.00326   -0.01291   -0.00848
 61 H     0.02318    0.05269   -0.02363
 62 H     0.01036    0.03614   -0.00990
 63 H     0.02442    0.07129   -0.06454
 64 H    -0.01926    0.04396   -0.01861
 65 O    -0.07534   -0.01271    0.03007
 66 O    -0.01904   -0.08138   -0.06287
 67 O     0.01619    0.02508    0.00622
 68 O    -0.12029    0.15578   -0.29285
 69 O    -0.00085   -0.03251    0.00458
 70 O     0.02536    0.14887   -0.00077
 71 O     0.03766   -0.00977   -0.02027
 72 O    -0.05337   -0.07004   -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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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |    O   H   O  H       |  
 |   HH      H      O    |  
 |H   |  Cu  H Cu     Cu |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.175217    1.479894   14.196649    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.457110    3.702108   14.192746    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741942    1.480807   14.200213    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025829    3.703015   14.199006    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.318535    4.437163   16.306467    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.033482    2.218575   16.312985    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742769    4.436066   16.316126    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.465681    2.221388   16.310562    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741035    5.925076   14.200760    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.029124    8.152688   14.197218    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.310580    5.925631   14.205041    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.595907    8.152962   14.194002    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.606161    6.668213   16.299395    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.317949    8.897281   16.300754    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028963    6.666203   16.299695    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.310026    1.477587   14.197222    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.598330    3.703736   14.199623    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.182476    4.440449   16.303473    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.603352    2.215717   16.295386    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.173597    5.926887   14.200016    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457899    8.150296   14.193785    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.746227    8.893744   16.285321    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.461877    6.665422   16.307800    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.178169    8.895316   16.282132    ( 0.0000,  0.0000,  0.0000)
  48 H      0.252873    1.244418   20.068146    ( 0.0000,  0.0000,  0.0000)
  49 H      7.128794    2.112125   19.049433    ( 0.0000,  0.0000,  0.0000)
  50 H      5.792462    2.236248   20.746676    ( 0.0000,  0.0000,  0.0000)
  51 H      2.819185    4.277808   19.838937    ( 0.0000,  0.0000,  0.0000)
  52 H      3.747513    4.134608   18.502243    ( 0.0000,  0.0000,  0.0000)
  53 H      0.648297    3.566035   20.074481    ( 0.0000,  0.0000,  0.0000)
  54 H      0.963794    4.674851   19.006915    ( 0.0000,  0.0000,  0.0000)
  55 H      4.404496    1.416224   20.640719    ( 0.0000,  0.0000,  0.0000)
  56 H      4.315422    3.229824   20.127967    ( 0.0000,  0.0000,  0.0000)
  57 H      0.447851    5.900774   20.777457    ( 0.0000,  0.0000,  0.0000)
  58 H      6.763891    6.665476   20.966597    ( 0.0000,  0.0000,  0.0000)
  59 H      2.806019    8.759361   20.039714    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013944    8.874830   19.025638    ( 0.0000,  0.0000,  0.0000)
  61 H      0.645240    7.885793   20.423119    ( 0.0000,  0.0000,  0.0000)
  62 H      0.989851    8.521020   18.965875    ( 0.0000,  0.0000,  0.0000)
  63 H      4.720670    5.726006   20.346877    ( 0.0000,  0.0000,  0.0000)
  64 H      4.614682    7.288768   20.543311    ( 0.0000,  0.0000,  0.0000)
  65 O      7.412887    2.116649   20.005443    ( 0.0000,  0.0000,  0.0000)
  66 O      3.807383    4.200940   19.542516    ( 0.0000,  0.0000,  0.0000)
  67 O      1.109756    8.726911   19.932600    ( 0.0000,  0.0000,  0.0000)
  68 O      4.785738    2.345409   20.858593    ( 0.0000,  0.0000,  0.0000)
  69 O      0.059592    6.767783   21.082854    ( 0.0000,  0.0000,  0.0000)
  70 O      3.828863    8.836932   20.002830    ( 0.0000,  0.0000,  0.0000)
  71 O      1.148497    4.447212   19.961595    ( 0.0000,  0.0000,  0.0000)
  72 O      5.118034    6.477895   20.847496    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:35:19  -3.98   +inf  -266.727983    3             
iter:   2  06:36:22  -5.11  -3.42  -266.725669    3             
iter:   3  06:37:25  -5.60  -3.54  -266.725318    3             
iter:   4  06:38:28  -5.66  -3.65  -266.724780    3             
iter:   5  06:39:32  -5.59  -3.83  -266.724418    3             
iter:   6  06:40:35  -6.08  -3.94  -266.724350    3             
iter:   7  06:41:38  -6.18  -4.17  -266.724416    3             
iter:   8  06:42:41  -6.82  -4.37  -266.724436    2             
iter:   9  06:43:44  -6.57  -4.34  -266.724345    2             
iter:  10  06:44:47  -7.38  -4.50  -266.724379    2             
iter:  11  06:45:51  -7.41  -4.58  -266.724348    2             

Converged after 11 iterations.

Dipole moment: (27.284668, 21.300615, 0.059118) |e|*Ang

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

Kinetic:       -620.467401
Potential:     +465.161908
External:        +0.000000
XC:            -122.093785
Entropy (-ST):   -0.552955
Local:          +10.951407
--------------------------
Free energy:   -267.000826
Extrapolated:  -266.724348

Fermi level: -2.27643

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.52464    0.23072
  0   295     -2.48325    0.22194
  0   296     -2.46245    0.21633
  0   297     -2.31381    0.14810

  1   294     -2.57875    0.23840
  1   295     -2.56405    0.23666
  1   296     -2.51327    0.22860
  1   297     -2.40654    0.19651



Forces in eV/Ang:
  0 Cu    0.00187   -0.00036    0.03924
  1 Cu    0.00159    0.00097    0.04539
  2 Cu   -0.00197   -0.00160    0.04065
  3 Cu    0.00107    0.00348    0.04469
  4 Cu    0.01119   -0.00522   -0.02452
  5 Cu    0.01047   -0.00250   -0.01775
  6 Cu    0.00932    0.00112   -0.01596
  7 Cu    0.00139   -0.00426   -0.00986
  8 Cu   -0.00526    0.00044    0.00035
  9 Cu   -0.00791   -0.00115    0.01434
 10 Cu    0.00082   -0.00781   -0.00804
 11 Cu    0.01095   -0.00370    0.00486
 12 Cu   -0.00232    0.00292    0.01657
 13 Cu   -0.00746   -0.00090    0.02014
 14 Cu    0.01090    0.01482   -0.14310
 15 Cu   -0.00397   -0.00572   -0.00053
 16 Cu   -0.00082    0.00059    0.04400
 17 Cu    0.00231    0.00317    0.03719
 18 Cu   -0.00060    0.00127    0.04245
 19 Cu   -0.00128    0.00259    0.04330
 20 Cu    0.00382   -0.01467   -0.01709
 21 Cu    0.00988    0.00211   -0.00643
 22 Cu    0.00068    0.00285   -0.00364
 23 Cu   -0.00247    0.01200   -0.00348
 24 Cu   -0.00286    0.00058    0.00535
 25 Cu    0.00631    0.00376   -0.00774
 26 Cu   -0.00388    0.00356    0.01248
 27 Cu   -0.00111   -0.00673    0.01519
 28 Cu   -0.00594   -0.00072    0.01409
 29 Cu    0.00135    0.00365    0.00771
 30 Cu    0.00111    0.00086    0.04413
 31 Cu   -0.00201   -0.00033    0.03943
 32 Cu    0.00779    0.00057   -0.01006
 33 Cu   -0.00204   -0.00172   -0.03287
 34 Cu    0.00043    0.00471    0.00657
 35 Cu   -0.00656    0.00011   -0.00833
 36 Cu   -0.02044    0.00347   -0.00037
 37 Cu   -0.00288    0.00260    0.01847
 38 Cu    0.00241    0.00312    0.04517
 39 Cu   -0.00018    0.00082    0.04555
 40 Cu    0.00386   -0.00763   -0.02201
 41 Cu    0.01266   -0.00562   -0.02153
 42 Cu    0.00682    0.00314   -0.01693
 43 Cu   -0.00656    0.00403   -0.01012
 44 Cu   -0.00239    0.00389    0.00042
 45 Cu    0.00041    0.00342    0.02247
 46 Cu   -0.00921    0.00499    0.00499
 47 Cu   -0.00343   -0.00225    0.01448
 48 H    -0.05420    0.00707    0.02682
 49 H     0.06826    0.01891   -0.04173
 50 H    -0.07471    0.13077   -0.22316
 51 H    -0.06021   -0.03591   -0.13036
 52 H     0.23963   -0.10947    0.67867
 53 H     0.04617   -0.01120   -0.01172
 54 H    -0.02363    0.00012   -0.02011
 55 H    -0.12265    0.09281   -0.22775
 56 H     0.14557   -0.34092    0.12478
 57 H    -0.00168   -0.02213   -0.00905
 58 H     0.01910   -0.02207   -0.00731
 59 H     0.02355    0.05735    0.01147
 60 H     0.00785   -0.00974   -0.03188
 61 H     0.02601    0.04640   -0.02148
 62 H     0.01408    0.04122    0.00202
 63 H    -0.02543   -0.01828   -0.12537
 64 H     0.02126   -0.02361    0.00578
 65 O    -0.10154    0.00324   -0.02164
 66 O    -0.02352   -0.10071   -0.07289
 67 O     0.01509    0.02223   -0.01365
 68 O    -0.09814    0.14487   -0.29594
 69 O    -0.03508   -0.00521    0.01827
 70 O     0.01961    0.12176    0.03007
 71 O     0.03298   -0.01787   -0.01662
 72 O    -0.04118    0.11271    0.03613

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.176060    1.480291   14.197260    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.459125    3.702926   14.194280    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742542    1.481109   14.200011    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025836    3.703655   14.201561    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.320757    4.437817   16.304991    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.035417    2.218741   16.312036    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.744165    4.435927   16.322972    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.467494    2.221928   16.310656    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741923    5.923492   14.201686    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.029392    8.152998   14.197390    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.311550    5.925779   14.204468    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.596649    8.152527   14.194648    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.608063    6.668023   16.300314    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.319185    8.897146   16.301252    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.030150    6.665927   16.298148    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311211    1.478051   14.197460    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.599755    3.703777   14.199602    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.184842    4.440883   16.303223    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.605180    2.216439   16.296482    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.174158    5.926985   14.199632    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.459084    8.150247   14.193680    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.747564    8.894184   16.285920    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.463926    6.665318   16.306239    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.179789    8.895193   16.282736    ( 0.0000,  0.0000,  0.0000)
  48 H      0.257420    1.241128   20.066598    ( 0.0000,  0.0000,  0.0000)
  49 H      7.129253    2.108973   19.051743    ( 0.0000,  0.0000,  0.0000)
  50 H      5.791005    2.234895   20.743725    ( 0.0000,  0.0000,  0.0000)
  51 H      2.818626    4.274250   19.840926    ( 0.0000,  0.0000,  0.0000)
  52 H      3.736407    4.122076   18.498816    ( 0.0000,  0.0000,  0.0000)
  53 H      0.649258    3.563146   20.074183    ( 0.0000,  0.0000,  0.0000)
  54 H      0.962032    4.675143   19.008893    ( 0.0000,  0.0000,  0.0000)
  55 H      4.405274    1.412221   20.637907    ( 0.0000,  0.0000,  0.0000)
  56 H      4.312465    3.226030   20.123185    ( 0.0000,  0.0000,  0.0000)
  57 H      0.443305    5.898634   20.780416    ( 0.0000,  0.0000,  0.0000)
  58 H      6.758647    6.662075   20.965570    ( 0.0000,  0.0000,  0.0000)
  59 H      2.806135    8.750736   20.038986    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013295    8.867845   19.023866    ( 0.0000,  0.0000,  0.0000)
  61 H      0.641919    7.882894   20.423698    ( 0.0000,  0.0000,  0.0000)
  62 H      0.988393    8.515187   18.966408    ( 0.0000,  0.0000,  0.0000)
  63 H      4.718028    5.717037   20.342159    ( 0.0000,  0.0000,  0.0000)
  64 H      4.613519    7.280207   20.543587    ( 0.0000,  0.0000,  0.0000)
  65 O      7.416437    2.113855   20.005146    ( 0.0000,  0.0000,  0.0000)
  66 O      3.804695    4.195676   19.538740    ( 0.0000,  0.0000,  0.0000)
  67 O      1.110485    8.721066   19.931722    ( 0.0000,  0.0000,  0.0000)
  68 O      4.785042    2.341875   20.856111    ( 0.0000,  0.0000,  0.0000)
  69 O      0.052615    6.767103   21.082459    ( 0.0000,  0.0000,  0.0000)
  70 O      3.828623    8.831836   20.002530    ( 0.0000,  0.0000,  0.0000)
  71 O      1.146625    4.446109   19.963422    ( 0.0000,  0.0000,  0.0000)
  72 O      5.114000    6.473408   20.849043    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:50:08  -3.83   +inf  -266.732129    3             
iter:   2  06:51:11  -4.36  -3.10  -266.726310    3             
iter:   3  06:52:14  -5.15  -3.21  -266.719937    3             
iter:   4  06:53:17  -5.40  -3.57  -266.719206    3             
iter:   5  06:54:20  -5.36  -3.75  -266.718774    3             
iter:   6  06:55:23  -6.02  -3.75  -266.718517    2             
iter:   7  06:56:26  -5.75  -4.06  -266.718615    3             
iter:   8  06:57:29  -6.66  -4.31  -266.718682    2             
iter:   9  06:58:33  -6.27  -4.21  -266.718556    2             
iter:  10  06:59:36  -7.60  -4.52  -266.718563    2             

Converged after 10 iterations.

Dipole moment: (27.627533, 21.936659, 0.054575) |e|*Ang

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

Kinetic:       -620.635103
Potential:     +465.312714
External:        +0.000000
XC:            -122.064730
Entropy (-ST):   -0.552872
Local:          +10.944991
--------------------------
Free energy:   -266.994999
Extrapolated:  -266.718563

Fermi level: -2.27956

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.52756    0.23068
  0   295     -2.48615    0.22189
  0   296     -2.46567    0.21636
  0   297     -2.31668    0.14794

  1   294     -2.58187    0.23840
  1   295     -2.56717    0.23666
  1   296     -2.51634    0.22858
  1   297     -2.40964    0.19649



Forces in eV/Ang:
  0 Cu    0.00200   -0.00022    0.03998
  1 Cu    0.00146    0.00097    0.04617
  2 Cu   -0.00197   -0.00146    0.04119
  3 Cu    0.00117    0.00349    0.04540
  4 Cu    0.01282   -0.00377   -0.01989
  5 Cu    0.01051   -0.00258   -0.01594
  6 Cu    0.00816    0.00266   -0.01056
  7 Cu    0.00240   -0.00423   -0.00766
  8 Cu   -0.00513   -0.00215    0.00127
  9 Cu   -0.01405   -0.00546    0.01046
 10 Cu    0.00207   -0.01012   -0.00608
 11 Cu    0.01644   -0.00662   -0.00512
 12 Cu   -0.00260   -0.00004    0.02821
 13 Cu   -0.00749   -0.00310    0.03268
 14 Cu    0.01208    0.01468   -0.16313
 15 Cu   -0.00636   -0.00864    0.00948
 16 Cu   -0.00080    0.00073    0.04466
 17 Cu    0.00227    0.00288    0.03776
 18 Cu   -0.00059    0.00117    0.04285
 19 Cu   -0.00117    0.00250    0.04403
 20 Cu    0.00427   -0.01369   -0.01484
 21 Cu    0.01023    0.00042   -0.00317
 22 Cu    0.00100    0.00233   -0.00379
 23 Cu   -0.00242    0.02002   -0.00567
 24 Cu    0.00023   -0.00006    0.00570
 25 Cu    0.00624    0.00473   -0.00530
 26 Cu   -0.00421    0.00775    0.01334
 27 Cu   -0.00314   -0.00295    0.01632
 28 Cu   -0.00253    0.00170    0.01957
 29 Cu    0.00546    0.00785    0.01749
 30 Cu    0.00096    0.00096    0.04479
 31 Cu   -0.00204   -0.00019    0.04012
 32 Cu    0.00858    0.00032   -0.00609
 33 Cu   -0.00008   -0.00127   -0.02875
 34 Cu   -0.00104    0.00209    0.00885
 35 Cu   -0.00884   -0.00019   -0.00696
 36 Cu   -0.02471    0.00158    0.00967
 37 Cu   -0.00430   -0.00252    0.02238
 38 Cu    0.00234    0.00322    0.04583
 39 Cu   -0.00031    0.00067    0.04614
 40 Cu    0.00401   -0.00688   -0.02031
 41 Cu    0.01358   -0.00703   -0.01858
 42 Cu    0.00772    0.00262   -0.01456
 43 Cu   -0.00644    0.00459   -0.00765
 44 Cu   -0.00544    0.00474    0.00302
 45 Cu    0.00035    0.00379    0.02602
 46 Cu   -0.01432    0.00820    0.01503
 47 Cu   -0.00713    0.00059    0.01883
 48 H    -0.07101    0.02648    0.02705
 49 H     0.05616    0.01684   -0.10242
 50 H    -0.05241    0.12111   -0.21599
 51 H    -0.07354   -0.03083   -0.13015
 52 H     0.24777   -0.10274    0.67241
 53 H     0.03860   -0.01568   -0.01009
 54 H    -0.02251   -0.00184   -0.01120
 55 H    -0.12482    0.08726   -0.22470
 56 H     0.14724   -0.33755    0.13161
 57 H    -0.02018    0.02049    0.00538
 58 H    -0.03092   -0.02100   -0.01110
 59 H     0.02225    0.06508    0.01374
 60 H    -0.00056   -0.01268    0.02081
 61 H     0.02638    0.04555   -0.02565
 62 H     0.01055    0.02986   -0.04023
 63 H     0.07529    0.17882    0.00403
 64 H    -0.06662    0.11340   -0.04658
 65 O    -0.07056   -0.01509    0.04109
 66 O    -0.01886   -0.11256   -0.05573
 67 O     0.01053    0.03655    0.03282
 68 O    -0.11820    0.15312   -0.29519
 69 O     0.03824   -0.05249    0.01221
 70 O     0.03431    0.11592   -0.03701
 71 O     0.04122   -0.00812   -0.02912
 72 O    -0.06546   -0.26274   -0.06068

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.177227    1.480866   14.198113    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.460934    3.703660   14.196536    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743329    1.481129   14.199358    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026425    3.704437   14.204553    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.323953    4.438841   16.304105    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.037631    2.218534   16.312018    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.745900    4.435862   16.329215    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.469634    2.222231   16.311795    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.742914    5.922289   14.203063    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.029716    8.153087   14.197610    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312789    5.926191   14.203270    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.597245    8.152742   14.195714    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.610170    6.667934   16.301208    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.320661    8.897071   16.301948    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.032375    6.666272   16.297082    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.312290    1.478896   14.198013    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.601266    3.704000   14.199397    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.186900    4.441623   16.303696    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.607219    2.216945   16.297717    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.174726    5.927193   14.198826    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.460122    8.150048   14.193574    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.749198    8.894810   16.286724    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.465551    6.666041   16.305153    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.181311    8.895243   16.283513    ( 0.0000,  0.0000,  0.0000)
  48 H      0.261578    1.238657   20.065255    ( 0.0000,  0.0000,  0.0000)
  49 H      7.129684    2.105132   19.051475    ( 0.0000,  0.0000,  0.0000)
  50 H      5.791269    2.230583   20.739756    ( 0.0000,  0.0000,  0.0000)
  51 H      2.817472    4.270373   19.843067    ( 0.0000,  0.0000,  0.0000)
  52 H      3.723224    4.107282   18.494656    ( 0.0000,  0.0000,  0.0000)
  53 H      0.651264    3.560014   20.074087    ( 0.0000,  0.0000,  0.0000)
  54 H      0.959978    4.675510   19.011287    ( 0.0000,  0.0000,  0.0000)
  55 H      4.406569    1.405886   20.633433    ( 0.0000,  0.0000,  0.0000)
  56 H      4.309548    3.221205   20.119837    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437630    5.898196   20.783792    ( 0.0000,  0.0000,  0.0000)
  58 H      6.751289    6.658195   20.964405    ( 0.0000,  0.0000,  0.0000)
  59 H      2.806593    8.741730   20.038698    ( 0.0000,  0.0000,  0.0000)
  60 H      4.011714    8.858738   19.023357    ( 0.0000,  0.0000,  0.0000)
  61 H      0.638327    7.879745   20.424190    ( 0.0000,  0.0000,  0.0000)
  62 H      0.986455    8.508457   18.965003    ( 0.0000,  0.0000,  0.0000)
  63 H      4.718981    5.714087   20.343168    ( 0.0000,  0.0000,  0.0000)
  64 H      4.608889    7.275469   20.541589    ( 0.0000,  0.0000,  0.0000)
  65 O      7.421186    2.110267   20.006685    ( 0.0000,  0.0000,  0.0000)
  66 O      3.801689    4.188552   19.535012    ( 0.0000,  0.0000,  0.0000)
  67 O      1.111220    8.715338   19.932412    ( 0.0000,  0.0000,  0.0000)
  68 O      4.784639    2.336163   20.852978    ( 0.0000,  0.0000,  0.0000)
  69 O      0.047742    6.764818   21.082158    ( 0.0000,  0.0000,  0.0000)
  70 O      3.829316    8.824351   19.999337    ( 0.0000,  0.0000,  0.0000)
  71 O      1.144346    4.446159   19.965134    ( 0.0000,  0.0000,  0.0000)
  72 O      5.109039    6.454076   20.846959    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:04:28  -3.63   +inf  -266.720146    4             
iter:   2  07:05:31  -4.59  -3.16  -266.713885    3             
iter:   3  07:06:34  -5.19  -3.27  -266.711546    3             
iter:   4  07:07:37  -5.08  -3.42  -266.709694    3             
iter:   5  07:08:40  -5.03  -3.57  -266.708225    3             
iter:   6  07:09:43  -5.49  -3.71  -266.708001    3             
iter:   7  07:10:46  -5.50  -3.95  -266.708196    3             
iter:   8  07:11:49  -6.40  -4.04  -266.708171    2             
iter:   9  07:12:52  -5.74  -4.04  -266.707931    3             
iter:  10  07:13:56  -6.93  -4.26  -266.707953    2             
iter:  11  07:14:59  -6.84  -4.41  -266.707887    2             
iter:  12  07:16:02  -7.36  -4.58  -266.707897    2             
iter:  13  07:17:05  -7.38  -4.70  -266.707879    2             
iter:  14  07:18:08  -7.85  -4.71  -266.707898    2             

Converged after 14 iterations.

Dipole moment: (27.855711, 22.734751, 0.054391) |e|*Ang

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

Kinetic:       -620.716775
Potential:     +465.393059
External:        +0.000000
XC:            -122.061121
Entropy (-ST):   -0.552956
Local:          +10.953416
--------------------------
Free energy:   -266.984376
Extrapolated:  -266.707898

Fermi level: -2.28038

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.52850    0.23070
  0   295     -2.48714    0.22193
  0   296     -2.46685    0.21646
  0   297     -2.31753    0.14796

  1   294     -2.58277    0.23841
  1   295     -2.56754    0.23661
  1   296     -2.51721    0.22860
  1   297     -2.41041    0.19647



Forces in eV/Ang:
  0 Cu    0.00221    0.00015    0.04006
  1 Cu    0.00165    0.00044    0.04659
  2 Cu   -0.00231   -0.00104    0.04143
  3 Cu    0.00102    0.00303    0.04566
  4 Cu    0.01416   -0.00185   -0.01530
  5 Cu    0.01017   -0.00243   -0.01642
  6 Cu    0.00678    0.00298   -0.00764
  7 Cu    0.00411   -0.00409   -0.00809
  8 Cu   -0.00427   -0.00401   -0.00130
  9 Cu   -0.01600   -0.00953    0.00228
 10 Cu    0.00282   -0.00882   -0.00233
 11 Cu    0.01770   -0.01008   -0.01704
 12 Cu   -0.00751   -0.00209    0.02525
 13 Cu   -0.00973   -0.00146    0.02936
 14 Cu    0.01326    0.01624   -0.19056
 15 Cu   -0.00533   -0.00854    0.00350
 16 Cu   -0.00075    0.00042    0.04447
 17 Cu    0.00210    0.00330    0.03754
 18 Cu   -0.00047    0.00080    0.04311
 19 Cu   -0.00091    0.00293    0.04387
 20 Cu    0.00532   -0.01110   -0.01612
 21 Cu    0.00921   -0.00171   -0.00149
 22 Cu    0.00184    0.00178   -0.00820
 23 Cu   -0.00257    0.02428   -0.00998
 24 Cu    0.00277    0.00263    0.00299
 25 Cu    0.00524    0.00432   -0.00117
 26 Cu   -0.00262    0.01045    0.00753
 27 Cu   -0.00470   -0.00110    0.00681
 28 Cu   -0.00223    0.00371    0.01167
 29 Cu    0.00348    0.00726    0.01603
 30 Cu    0.00104    0.00132    0.04504
 31 Cu   -0.00215   -0.00080    0.04022
 32 Cu    0.00948    0.00070   -0.00386
 33 Cu    0.00279   -0.00179   -0.02637
 34 Cu   -0.00155   -0.00113    0.00633
 35 Cu   -0.00916   -0.00181   -0.00606
 36 Cu   -0.02251   -0.00047    0.00290
 37 Cu   -0.00444   -0.00373    0.01015
 38 Cu    0.00212    0.00286    0.04573
 39 Cu   -0.00044    0.00109    0.04618
 40 Cu    0.00350   -0.00472   -0.02123
 41 Cu    0.01442   -0.00791   -0.01780
 42 Cu    0.00993    0.00109   -0.01295
 43 Cu   -0.00410    0.00449   -0.00457
 44 Cu   -0.00688    0.00809    0.00267
 45 Cu    0.00017    0.00238    0.01510
 46 Cu   -0.01147    0.00709    0.01428
 47 Cu   -0.00523    0.00307    0.01023
 48 H    -0.05577   -0.00734    0.03834
 49 H     0.09639    0.02251    0.00852
 50 H    -0.07513    0.12466   -0.20135
 51 H    -0.06652   -0.02770   -0.13271
 52 H     0.27152   -0.08851    0.70631
 53 H     0.03890    0.00638   -0.01005
 54 H    -0.02439    0.00298   -0.03063
 55 H    -0.11932    0.10929   -0.21274
 56 H     0.14102   -0.32423    0.12037
 57 H     0.03142   -0.08118   -0.03371
 58 H     0.06201   -0.02603    0.00140
 59 H     0.02705    0.07243    0.01114
 60 H     0.02529   -0.00483   -0.10685
 61 H     0.03537    0.03884   -0.02208
 62 H     0.02861    0.05620    0.05832
 63 H    -0.20859   -0.36298   -0.37130
 64 H     0.14658   -0.24912    0.08301
 65 O    -0.13976    0.03062   -0.09326
 66 O    -0.05026   -0.14280   -0.06436
 67 O    -0.00046    0.01464   -0.07814
 68 O    -0.08510    0.13742   -0.29664
 69 O    -0.12725    0.05147    0.04248
 70 O     0.00797    0.06204    0.11605
 71 O     0.04543   -0.03957   -0.00665
 72 O     0.00832    0.69051    0.20107

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.177311    1.480884   14.198144    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.460847    3.703587   14.196567    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743378    1.481086   14.199327    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026574    3.704428   14.204478    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.324104    4.438901   16.304210    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.037661    2.218485   16.312207    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.745955    4.435870   16.328785    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.469729    2.222217   16.312012    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.742932    5.922443   14.203107    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.029764    8.153079   14.197584    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312831    5.926248   14.203200    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.597229    8.152921   14.195725    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.610191    6.667994   16.301082    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.320713    8.897119   16.301891    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.032575    6.666417   16.297176    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.312256    1.478939   14.198052    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.601280    3.704026   14.199380    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.186868    4.441669   16.303806    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.607260    2.216890   16.297596    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.174758    5.927218   14.198791    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.460064    8.150067   14.193569    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.749259    8.894838   16.286637    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.465483    6.666233   16.305259    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.181313    8.895331   16.283445    ( 0.0000,  0.0000,  0.0000)
  48 H      0.261654    1.238435   20.065443    ( 0.0000,  0.0000,  0.0000)
  49 H      7.130164    2.105062   19.052222    ( 0.0000,  0.0000,  0.0000)
  50 H      5.791406    2.229899   20.739711    ( 0.0000,  0.0000,  0.0000)
  51 H      2.817421    4.270389   19.843052    ( 0.0000,  0.0000,  0.0000)
  52 H      3.722937    4.106795   18.494687    ( 0.0000,  0.0000,  0.0000)
  53 H      0.651499    3.560227   20.074138    ( 0.0000,  0.0000,  0.0000)
  54 H      0.959858    4.675602   19.011169    ( 0.0000,  0.0000,  0.0000)
  55 H      4.406774    1.405596   20.633176    ( 0.0000,  0.0000,  0.0000)
  56 H      4.309441    3.221228   20.119960    ( 0.0000,  0.0000,  0.0000)
  57 H      0.438001    5.897449   20.783432    ( 0.0000,  0.0000,  0.0000)
  58 H      6.751922    6.658053   20.964524    ( 0.0000,  0.0000,  0.0000)
  59 H      2.806703    8.741792   20.038761    ( 0.0000,  0.0000,  0.0000)
  60 H      4.011784    8.858341   19.022187    ( 0.0000,  0.0000,  0.0000)
  61 H      0.638375    7.879610   20.424221    ( 0.0000,  0.0000,  0.0000)
  62 H      0.986582    8.508598   18.965780    ( 0.0000,  0.0000,  0.0000)
  63 H      4.716605    5.709326   20.340188    ( 0.0000,  0.0000,  0.0000)
  64 H      4.610530    7.272257   20.542573    ( 0.0000,  0.0000,  0.0000)
  65 O      7.420626    2.110643   20.005488    ( 0.0000,  0.0000,  0.0000)
  66 O      3.801273    4.187877   19.534970    ( 0.0000,  0.0000,  0.0000)
  67 O      1.111071    8.715119   19.931410    ( 0.0000,  0.0000,  0.0000)
  68 O      4.785172    2.335423   20.852888    ( 0.0000,  0.0000,  0.0000)
  69 O      0.046382    6.765612   21.082512    ( 0.0000,  0.0000,  0.0000)
  70 O      3.829207    8.823235   20.000405    ( 0.0000,  0.0000,  0.0000)
  71 O      1.144332    4.446089   19.965296    ( 0.0000,  0.0000,  0.0000)
  72 O      5.109727    6.461603   20.849134    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:20:53  -4.52   +inf  -266.714796    3             
iter:   2  07:21:57  -5.80  -3.71  -266.714408    3             
iter:   3  07:23:00  -5.66  -3.76  -266.714215    3             
iter:   4  07:24:03  -5.12  -3.64  -266.713312    3             
iter:   5  07:25:06  -5.96  -3.93  -266.712940    3             
iter:   6  07:26:09  -5.95  -4.24  -266.712901    2             
iter:   7  07:27:12  -6.63  -4.40  -266.712838    2             
iter:   8  07:28:15  -7.10  -4.47  -266.712819    2             
iter:   9  07:29:19  -6.72  -4.60  -266.712852    2             
iter:  10  07:30:22  -8.29  -4.85  -266.712841    2             

Converged after 10 iterations.

Dipole moment: (27.932528, 22.809407, 0.052744) |e|*Ang

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

Kinetic:       -620.818455
Potential:     +465.456052
External:        +0.000000
XC:            -122.024073
Entropy (-ST):   -0.552944
Local:          +10.950106
--------------------------
Free energy:   -266.989313
Extrapolated:  -266.712841

Fermi level: -2.28168

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.52987    0.23071
  0   295     -2.48834    0.22190
  0   296     -2.46815    0.21646
  0   297     -2.31882    0.14795

  1   294     -2.58410    0.23841
  1   295     -2.56887    0.23661
  1   296     -2.51854    0.22860
  1   297     -2.41162    0.19643



Forces in eV/Ang:
  0 Cu    0.00223    0.00018    0.04011
  1 Cu    0.00170    0.00023    0.04657
  2 Cu   -0.00238   -0.00111    0.04154
  3 Cu    0.00094    0.00285    0.04558
  4 Cu    0.01416   -0.00180   -0.01593
  5 Cu    0.01016   -0.00273   -0.01743
  6 Cu    0.00691    0.00292   -0.00883
  7 Cu    0.00427   -0.00438   -0.00907
  8 Cu   -0.00399   -0.00365   -0.00263
  9 Cu   -0.01474   -0.00831    0.00211
 10 Cu    0.00264   -0.00803   -0.00213
 11 Cu    0.01624   -0.00917   -0.01656
 12 Cu   -0.00865   -0.00259    0.02561
 13 Cu   -0.00980    0.00018    0.02908
 14 Cu    0.01283    0.01696   -0.18821
 15 Cu   -0.00609   -0.00739    0.00408
 16 Cu   -0.00055    0.00043    0.04455
 17 Cu    0.00212    0.00343    0.03769
 18 Cu   -0.00051    0.00076    0.04328
 19 Cu   -0.00076    0.00318    0.04411
 20 Cu    0.00544   -0.01097   -0.01700
 21 Cu    0.00918   -0.00138   -0.00196
 22 Cu    0.00186    0.00204   -0.00911
 23 Cu   -0.00256    0.02334   -0.00959
 24 Cu    0.00209    0.00186    0.00287
 25 Cu    0.00442    0.00403   -0.00059
 26 Cu   -0.00260    0.00857    0.00617
 27 Cu   -0.00423   -0.00167    0.00726
 28 Cu   -0.00204    0.00375    0.01281
 29 Cu    0.00209    0.00532    0.01590
 30 Cu    0.00108    0.00125    0.04518
 31 Cu   -0.00212   -0.00092    0.04016
 32 Cu    0.00943    0.00051   -0.00482
 33 Cu    0.00274   -0.00177   -0.02742
 34 Cu   -0.00207   -0.00103    0.00517
 35 Cu   -0.00928   -0.00086   -0.00618
 36 Cu   -0.02172   -0.00042    0.00350
 37 Cu   -0.00422   -0.00263    0.01154
 38 Cu    0.00196    0.00287    0.04581
 39 Cu   -0.00061    0.00130    0.04639
 40 Cu    0.00334   -0.00463   -0.02205
 41 Cu    0.01443   -0.00783   -0.01849
 42 Cu    0.00999    0.00131   -0.01327
 43 Cu   -0.00371    0.00431   -0.00410
 44 Cu   -0.00603    0.00723    0.00252
 45 Cu   -0.00036    0.00235    0.01666
 46 Cu   -0.01113    0.00473    0.01324
 47 Cu   -0.00531    0.00291    0.01081
 48 H    -0.07127    0.01492    0.03274
 49 H     0.07119    0.02133   -0.07234
 50 H    -0.06257    0.12247   -0.20414
 51 H    -0.07849   -0.02743   -0.12811
 52 H     0.27252   -0.08844    0.69553
 53 H     0.03070   -0.00552   -0.00856
 54 H    -0.02257    0.00055   -0.01980
 55 H    -0.12273    0.09595   -0.21429
 56 H     0.14592   -0.33475    0.12479
 57 H    -0.00302   -0.00423   -0.00628
 58 H    -0.00109   -0.02003   -0.00485
 59 H     0.02335    0.07132    0.01266
 60 H     0.00824   -0.00904   -0.01324
 61 H     0.03355    0.04647   -0.02788
 62 H     0.01887    0.04034   -0.01075
 63 H     0.02338    0.08226   -0.06606
 64 H    -0.01512    0.02897   -0.01535
 65 O    -0.09277    0.00367   -0.00283
 66 O    -0.03647   -0.13692   -0.05190
 67 O     0.00020    0.02973    0.00130
 68 O    -0.10046    0.15427   -0.29793
 69 O    -0.01169   -0.03180    0.01988
 70 O     0.02307    0.08194    0.00491
 71 O     0.04965   -0.02074   -0.02220
 72 O    -0.07059   -0.06700   -0.02224

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.177332    1.480890   14.198148    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.460829    3.703572   14.196574    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743390    1.481078   14.199320    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026607    3.704428   14.204460    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.324138    4.438914   16.304237    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.037667    2.218478   16.312253    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.745968    4.435874   16.328683    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.469751    2.222218   16.312067    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.742936    5.922478   14.203119    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.029774    8.153075   14.197577    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312840    5.926261   14.203184    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.597225    8.152959   14.195724    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.610198    6.668007   16.301053    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.320726    8.897131   16.301880    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.032619    6.666447   16.297199    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.312246    1.478950   14.198058    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.601283    3.704035   14.199375    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.186861    4.441680   16.303834    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.607271    2.216880   16.297570    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.174767    5.927223   14.198784    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.460052    8.150069   14.193567    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.749273    8.894845   16.286620    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.465467    6.666273   16.305282    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.181313    8.895353   16.283430    ( 0.0000,  0.0000,  0.0000)
  48 H      0.261627    1.238445   20.065474    ( 0.0000,  0.0000,  0.0000)
  49 H      7.130212    2.105042   19.052171    ( 0.0000,  0.0000,  0.0000)
  50 H      5.791476    2.229728   20.739688    ( 0.0000,  0.0000,  0.0000)
  51 H      2.817374    4.270393   19.843057    ( 0.0000,  0.0000,  0.0000)
  52 H      3.722877    4.106670   18.494678    ( 0.0000,  0.0000,  0.0000)
  53 H      0.651535    3.560248   20.074153    ( 0.0000,  0.0000,  0.0000)
  54 H      0.959832    4.675620   19.011163    ( 0.0000,  0.0000,  0.0000)
  55 H      4.406813    1.405492   20.633106    ( 0.0000,  0.0000,  0.0000)
  56 H      4.309430    3.221198   20.120005    ( 0.0000,  0.0000,  0.0000)
  57 H      0.438000    5.897472   20.783417    ( 0.0000,  0.0000,  0.0000)
  58 H      6.751904    6.658033   20.964536    ( 0.0000,  0.0000,  0.0000)
  59 H      2.806721    8.741805   20.038780    ( 0.0000,  0.0000,  0.0000)
  60 H      4.011755    8.858232   19.022152    ( 0.0000,  0.0000,  0.0000)
  61 H      0.638383    7.879600   20.424211    ( 0.0000,  0.0000,  0.0000)
  62 H      0.986584    8.508586   18.965766    ( 0.0000,  0.0000,  0.0000)
  63 H      4.716656    5.709377   20.340295    ( 0.0000,  0.0000,  0.0000)
  64 H      4.610493    7.272228   20.542546    ( 0.0000,  0.0000,  0.0000)
  65 O      7.420622    2.110658   20.005454    ( 0.0000,  0.0000,  0.0000)
  66 O      3.801209    4.187723   19.534991    ( 0.0000,  0.0000,  0.0000)
  67 O      1.111037    8.715110   19.931399    ( 0.0000,  0.0000,  0.0000)
  68 O      4.785253    2.335292   20.852857    ( 0.0000,  0.0000,  0.0000)
  69 O      0.046363    6.765584   21.082539    ( 0.0000,  0.0000,  0.0000)
  70 O      3.829220    8.823017   20.000367    ( 0.0000,  0.0000,  0.0000)
  71 O      1.144340    4.446118   19.965300    ( 0.0000,  0.0000,  0.0000)
  72 O      5.109677    6.461379   20.849051    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:34:11  -5.66   +inf  -266.713783    2             
iter:   2  07:35:14  -5.62  -3.85  -266.713246    2             
iter:   3  07:36:17  -6.56  -3.90  -266.712908    2             
iter:   4  07:37:20  -6.64  -4.79  -266.712875    2             
iter:   5  07:38:23  -7.74  -5.19  -266.712869    2             

Converged after 5 iterations.

Dipole moment: (27.932899, 22.823481, 0.052364) |e|*Ang

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

Kinetic:       -620.762833
Potential:     +465.403782
External:        +0.000000
XC:            -122.034338
Entropy (-ST):   -0.552940
Local:          +10.956990
--------------------------
Free energy:   -266.989338
Extrapolated:  -266.712869

Fermi level: -2.28200

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.53018    0.23071
  0   295     -2.48866    0.22190
  0   296     -2.46848    0.21646
  0   297     -2.31913    0.14794

  1   294     -2.58440    0.23841
  1   295     -2.56917    0.23661
  1   296     -2.51886    0.22860
  1   297     -2.41191    0.19642



Forces in eV/Ang:
  0 Cu    0.00215   -0.00032    0.03941
  1 Cu    0.00163    0.00024    0.04612
  2 Cu   -0.00233   -0.00153    0.04091
  3 Cu    0.00095    0.00285    0.04518
  4 Cu    0.01409   -0.00155   -0.01537
  5 Cu    0.00988   -0.00284   -0.01676
  6 Cu    0.00694    0.00306   -0.00811
  7 Cu    0.00443   -0.00445   -0.00849
  8 Cu   -0.00458   -0.00401   -0.00315
  9 Cu   -0.01486   -0.00837    0.00115
 10 Cu    0.00242   -0.00800   -0.00232
 11 Cu    0.01621   -0.00925   -0.01708
 12 Cu   -0.00938   -0.00117    0.02556
 13 Cu   -0.01006    0.00066    0.02818
 14 Cu    0.01354    0.01835   -0.18646
 15 Cu   -0.00532   -0.00735    0.00222
 16 Cu   -0.00066    0.00082    0.04411
 17 Cu    0.00217    0.00353    0.03697
 18 Cu   -0.00055    0.00118    0.04288
 19 Cu   -0.00089    0.00319    0.04344
 20 Cu    0.00551   -0.01105   -0.01666
 21 Cu    0.00904   -0.00129   -0.00180
 22 Cu    0.00194    0.00206   -0.00867
 23 Cu   -0.00264    0.02326   -0.01007
 24 Cu    0.00242    0.00216    0.00289
 25 Cu    0.00452    0.00412   -0.00048
 26 Cu   -0.00239    0.00879    0.00584
 27 Cu   -0.00491   -0.00253    0.00765
 28 Cu   -0.00336    0.00234    0.01169
 29 Cu    0.00152    0.00478    0.01535
 30 Cu    0.00111    0.00082    0.04453
 31 Cu   -0.00207   -0.00099    0.03972
 32 Cu    0.00958    0.00043   -0.00398
 33 Cu    0.00279   -0.00167   -0.02662
 34 Cu   -0.00136   -0.00138    0.00465
 35 Cu   -0.00915   -0.00130   -0.00677
 36 Cu   -0.02183    0.00097    0.00338
 37 Cu   -0.00481   -0.00166    0.01105
 38 Cu    0.00210    0.00325    0.04540
 39 Cu   -0.00053    0.00132    0.04576
 40 Cu    0.00341   -0.00468   -0.02165
 41 Cu    0.01427   -0.00814   -0.01831
 42 Cu    0.01005    0.00143   -0.01306
 43 Cu   -0.00382    0.00451   -0.00447
 44 Cu   -0.00646    0.00750    0.00220
 45 Cu   -0.00010    0.00087    0.01416
 46 Cu   -0.00993    0.00435    0.01361
 47 Cu   -0.00435    0.00153    0.01005
 48 H    -0.07139    0.01450    0.03187
 49 H     0.07136    0.02095   -0.07304
 50 H    -0.06269    0.12201   -0.20460
 51 H    -0.07855   -0.02891   -0.12905
 52 H     0.27205   -0.08964    0.69704
 53 H     0.03108   -0.00512   -0.00921
 54 H    -0.02235   -0.00009   -0.01922
 55 H    -0.12211    0.09539   -0.21421
 56 H     0.14539   -0.33561    0.12353
 57 H    -0.00259   -0.00411   -0.00621
 58 H    -0.00346   -0.01821   -0.00504
 59 H     0.02426    0.07092    0.01283
 60 H     0.00862   -0.00960   -0.01312
 61 H     0.03168    0.04527   -0.02749
 62 H     0.01814    0.04003   -0.01166
 63 H     0.02061    0.07477   -0.06994
 64 H    -0.01224    0.02571   -0.01373
 65 O    -0.09196    0.00199   -0.00308
 66 O    -0.03959   -0.14562   -0.05643
 67 O    -0.00088    0.02750    0.00010
 68 O    -0.10013    0.15112   -0.29757
 69 O    -0.01172   -0.03050    0.02004
 70 O     0.02397    0.07503    0.00979
 71 O     0.04985   -0.02276   -0.02201
 72 O    -0.06735   -0.06213   -0.01629

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.177373    1.480900   14.198154    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.460793    3.703543   14.196585    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743412    1.481062   14.199306    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026672    3.704428   14.204423    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.324202    4.438946   16.304291    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.037681    2.218466   16.312343    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.745995    4.435886   16.328483    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.469796    2.222219   16.312173    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.742945    5.922549   14.203141    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.029794    8.153068   14.197564    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312857    5.926287   14.203154    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.597218    8.153037   14.195721    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.610209    6.668031   16.300996    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.320749    8.897152   16.301855    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.032707    6.666506   16.297243    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.312229    1.478971   14.198069    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.601289    3.704052   14.199364    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.186848    4.441708   16.303891    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.607290    2.216864   16.297517    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.174785    5.927235   14.198768    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.460027    8.150076   14.193562    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.749300    8.894855   16.286579    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.465439    6.666354   16.305329    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.181317    8.895393   16.283398    ( 0.0000,  0.0000,  0.0000)
  48 H      0.261573    1.238464   20.065532    ( 0.0000,  0.0000,  0.0000)
  49 H      7.130308    2.105001   19.052066    ( 0.0000,  0.0000,  0.0000)
  50 H      5.791615    2.229386   20.739641    ( 0.0000,  0.0000,  0.0000)
  51 H      2.817279    4.270397   19.843065    ( 0.0000,  0.0000,  0.0000)
  52 H      3.722755    4.106413   18.494665    ( 0.0000,  0.0000,  0.0000)
  53 H      0.651608    3.560293   20.074183    ( 0.0000,  0.0000,  0.0000)
  54 H      0.959781    4.675653   19.011154    ( 0.0000,  0.0000,  0.0000)
  55 H      4.406891    1.405282   20.632965    ( 0.0000,  0.0000,  0.0000)
  56 H      4.309406    3.221135   20.120092    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437998    5.897519   20.783389    ( 0.0000,  0.0000,  0.0000)
  58 H      6.751861    6.658000   20.964560    ( 0.0000,  0.0000,  0.0000)
  59 H      2.806760    8.741831   20.038820    ( 0.0000,  0.0000,  0.0000)
  60 H      4.011698    8.858011   19.022082    ( 0.0000,  0.0000,  0.0000)
  61 H      0.638394    7.879575   20.424191    ( 0.0000,  0.0000,  0.0000)
  62 H      0.986587    8.508562   18.965736    ( 0.0000,  0.0000,  0.0000)
  63 H      4.716751    5.709458   20.340495    ( 0.0000,  0.0000,  0.0000)
  64 H      4.610425    7.272162   20.542495    ( 0.0000,  0.0000,  0.0000)
  65 O      7.420617    2.110683   20.005386    ( 0.0000,  0.0000,  0.0000)
  66 O      3.801071    4.187388   19.535019    ( 0.0000,  0.0000,  0.0000)
  67 O      1.110967    8.715085   19.931373    ( 0.0000,  0.0000,  0.0000)
  68 O      4.785416    2.335020   20.852794    ( 0.0000,  0.0000,  0.0000)
  69 O      0.046325    6.765532   21.082594    ( 0.0000,  0.0000,  0.0000)
  70 O      3.829250    8.822557   20.000305    ( 0.0000,  0.0000,  0.0000)
  71 O      1.144358    4.446169   19.965309    ( 0.0000,  0.0000,  0.0000)
  72 O      5.109585    6.460945   20.848903    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:41:08  -5.88   +inf  -266.713810    2             
iter:   2  07:42:11  -5.57  -3.79  -266.713313    2             
iter:   3  07:43:15  -6.50  -3.87  -266.712923    2             
iter:   4  07:44:18  -7.42  -4.93  -266.712918    2             

Converged after 4 iterations.

Dipole moment: (27.935019, 22.857163, 0.051588) |e|*Ang

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

Kinetic:       -620.737386
Potential:     +465.383232
External:        +0.000000
XC:            -122.040460
Entropy (-ST):   -0.552916
Local:          +10.958154
--------------------------
Free energy:   -266.989376
Extrapolated:  -266.712918

Fermi level: -2.28216

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.53033    0.23071
  0   295     -2.48881    0.22190
  0   296     -2.46865    0.21647
  0   297     -2.31930    0.14795

  1   294     -2.58457    0.23841
  1   295     -2.56933    0.23661
  1   296     -2.51903    0.22860
  1   297     -2.41219    0.19647



Forces in eV/Ang:
  0 Cu    0.00215   -0.00024    0.04065
  1 Cu    0.00164    0.00021    0.04734
  2 Cu   -0.00234   -0.00148    0.04210
  3 Cu    0.00094    0.00281    0.04637
  4 Cu    0.01413   -0.00156   -0.01453
  5 Cu    0.01000   -0.00290   -0.01613
  6 Cu    0.00684    0.00316   -0.00746
  7 Cu    0.00438   -0.00451   -0.00780
  8 Cu   -0.00484   -0.00398   -0.00204
  9 Cu   -0.01440   -0.00785    0.00192
 10 Cu    0.00230   -0.00769   -0.00143
 11 Cu    0.01567   -0.00905   -0.01619
 12 Cu   -0.00922   -0.00212    0.02510
 13 Cu   -0.00961    0.00020    0.02800
 14 Cu    0.01309    0.01775   -0.18578
 15 Cu   -0.00642   -0.00781    0.00222
 16 Cu   -0.00064    0.00080    0.04533
 17 Cu    0.00218    0.00357    0.03827
 18 Cu   -0.00056    0.00117    0.04412
 19 Cu   -0.00088    0.00326    0.04478
 20 Cu    0.00541   -0.01114   -0.01587
 21 Cu    0.00903   -0.00118   -0.00077
 22 Cu    0.00190    0.00207   -0.00785
 23 Cu   -0.00271    0.02270   -0.01003
 24 Cu    0.00222    0.00204    0.00336
 25 Cu    0.00434    0.00392    0.00013
 26 Cu   -0.00227    0.00795    0.00687
 27 Cu   -0.00450   -0.00175    0.00769
 28 Cu   -0.00267    0.00304    0.01235
 29 Cu    0.00124    0.00499    0.01509
 30 Cu    0.00112    0.00087    0.04575
 31 Cu   -0.00206   -0.00103    0.04084
 32 Cu    0.00955    0.00039   -0.00347
 33 Cu    0.00288   -0.00159   -0.02595
 34 Cu   -0.00122   -0.00143    0.00564
 35 Cu   -0.00917   -0.00112   -0.00576
 36 Cu   -0.02177    0.00004    0.00268
 37 Cu   -0.00446   -0.00208    0.01178
 38 Cu    0.00209    0.00323    0.04660
 39 Cu   -0.00056    0.00138    0.04705
 40 Cu    0.00346   -0.00478   -0.02087
 41 Cu    0.01429   -0.00816   -0.01733
 42 Cu    0.01014    0.00149   -0.01205
 43 Cu   -0.00380    0.00445   -0.00355
 44 Cu   -0.00618    0.00724    0.00286
 45 Cu   -0.00045    0.00162    0.01548
 46 Cu   -0.01030    0.00429    0.01302
 47 Cu   -0.00487    0.00210    0.01079
 48 H    -0.07141    0.01456    0.03173
 49 H     0.07185    0.02102   -0.07292
 50 H    -0.06149    0.12131   -0.20514
 51 H    -0.07916   -0.02960   -0.12830
 52 H     0.27185   -0.09107    0.69886
 53 H     0.03070   -0.00561   -0.00889
 54 H    -0.02250   -0.00003   -0.01836
 55 H    -0.12083    0.09592   -0.21403
 56 H     0.14496   -0.33558    0.12260
 57 H    -0.00219   -0.00586   -0.00670
 58 H    -0.00250   -0.01969   -0.00504
 59 H     0.02281    0.06974    0.01255
 60 H     0.00822   -0.01106   -0.01395
 61 H     0.03184    0.04545   -0.02769
 62 H     0.01816    0.03998   -0.01131
 63 H     0.00993    0.05315   -0.08351
 64 H    -0.00896    0.01650   -0.01209
 65 O    -0.09007    0.00145   -0.00116
 66 O    -0.03686   -0.14673   -0.05475
 67 O     0.00056    0.02756    0.00142
 68 O    -0.10200    0.14853   -0.29627
 69 O    -0.01206   -0.03173    0.02038
 70 O     0.02255    0.07150    0.00908
 71 O     0.04883   -0.02224   -0.02147
 72 O    -0.06596   -0.05259   -0.01057

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.177433    1.480916   14.198166    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.460740    3.703501   14.196602    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743446    1.481039   14.199287    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026768    3.704429   14.204368    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.324298    4.438992   16.304371    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.037701    2.218447   16.312477    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.746036    4.435903   16.328186    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.469861    2.222219   16.312330    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.742958    5.922654   14.203174    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.029825    8.153058   14.197544    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312882    5.926327   14.203111    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.597209    8.153152   14.195719    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.610226    6.668069   16.300910    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.320783    8.897183   16.301818    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.032836    6.666594   16.297306    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.312204    1.479002   14.198088    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.601298    3.704077   14.199349    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.186827    4.441748   16.303973    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.607320    2.216839   16.297439    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.174811    5.927253   14.198747    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.459990    8.150085   14.193557    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.749341    8.894870   16.286517    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.465398    6.666474   16.305398    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.181322    8.895453   16.283351    ( 0.0000,  0.0000,  0.0000)
  48 H      0.261491    1.238491   20.065617    ( 0.0000,  0.0000,  0.0000)
  49 H      7.130456    2.104938   19.051907    ( 0.0000,  0.0000,  0.0000)
  50 H      5.791829    2.228867   20.739567    ( 0.0000,  0.0000,  0.0000)
  51 H      2.817133    4.270398   19.843075    ( 0.0000,  0.0000,  0.0000)
  52 H      3.722573    4.106015   18.494654    ( 0.0000,  0.0000,  0.0000)
  53 H      0.651716    3.560358   20.074227    ( 0.0000,  0.0000,  0.0000)
  54 H      0.959703    4.675701   19.011145    ( 0.0000,  0.0000,  0.0000)
  55 H      4.407015    1.404966   20.632753    ( 0.0000,  0.0000,  0.0000)
  56 H      4.309368    3.221037   20.120219    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437997    5.897584   20.783345    ( 0.0000,  0.0000,  0.0000)
  58 H      6.751796    6.657947   20.964594    ( 0.0000,  0.0000,  0.0000)
  59 H      2.806815    8.741865   20.038879    ( 0.0000,  0.0000,  0.0000)
  60 H      4.011611    8.857670   19.021975    ( 0.0000,  0.0000,  0.0000)
  61 H      0.638408    7.879536   20.424162    ( 0.0000,  0.0000,  0.0000)
  62 H      0.986590    8.508526   18.965690    ( 0.0000,  0.0000,  0.0000)
  63 H      4.716853    5.709497   20.340746    ( 0.0000,  0.0000,  0.0000)
  64 H      4.610340    7.272027   20.542428    ( 0.0000,  0.0000,  0.0000)
  65 O      7.420616    2.110715   20.005289    ( 0.0000,  0.0000,  0.0000)
  66 O      3.800868    4.186864   19.535058    ( 0.0000,  0.0000,  0.0000)
  67 O      1.110865    8.715044   19.931336    ( 0.0000,  0.0000,  0.0000)
  68 O      4.785656    2.334597   20.852704    ( 0.0000,  0.0000,  0.0000)
  69 O      0.046266    6.765449   21.082677    ( 0.0000,  0.0000,  0.0000)
  70 O      3.829292    8.821842   20.000215    ( 0.0000,  0.0000,  0.0000)
  71 O      1.144381    4.446245   19.965323    ( 0.0000,  0.0000,  0.0000)
  72 O      5.109456    6.460328   20.848706    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:48:06  -6.07   +inf  -266.713028    3             
iter:   2  07:49:09  -6.26  -4.10  -266.713096    2             
iter:   3  07:50:12  -7.07  -4.19  -266.712937    2             
iter:   4  07:51:15  -7.54  -4.82  -266.712941    2             

Converged after 4 iterations.

Dipole moment: (27.937750, 22.908625, 0.051489) |e|*Ang

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

Kinetic:       -620.707643
Potential:     +465.361241
External:        +0.000000
XC:            -122.048713
Entropy (-ST):   -0.552915
Local:          +10.958632
--------------------------
Free energy:   -266.989398
Extrapolated:  -266.712941

Fermi level: -2.28246

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.53063    0.23071
  0   295     -2.48911    0.22190
  0   296     -2.46896    0.21647
  0   297     -2.31961    0.14795

  1   294     -2.58488    0.23841
  1   295     -2.56962    0.23661
  1   296     -2.51934    0.22860
  1   297     -2.41240    0.19643



Forces in eV/Ang:
  0 Cu    0.00212   -0.00035    0.03995
  1 Cu    0.00154    0.00039    0.04684
  2 Cu   -0.00224   -0.00155    0.04147
  3 Cu    0.00103    0.00298    0.04590
  4 Cu    0.01409   -0.00139   -0.01466
  5 Cu    0.00988   -0.00264   -0.01614
  6 Cu    0.00688    0.00329   -0.00747
  7 Cu    0.00450   -0.00423   -0.00788
  8 Cu   -0.00532   -0.00383   -0.00312
  9 Cu   -0.01393   -0.00759    0.00104
 10 Cu    0.00212   -0.00719   -0.00166
 11 Cu    0.01514   -0.00896   -0.01625
 12 Cu   -0.01006   -0.00165    0.02446
 13 Cu   -0.00966    0.00105    0.02684
 14 Cu    0.01338    0.01846   -0.18365
 15 Cu   -0.00629   -0.00727    0.00079
 16 Cu   -0.00078    0.00085    0.04484
 17 Cu    0.00219    0.00344    0.03756
 18 Cu   -0.00056    0.00123    0.04359
 19 Cu   -0.00101    0.00307    0.04407
 20 Cu    0.00543   -0.01120   -0.01613
 21 Cu    0.00895   -0.00137   -0.00107
 22 Cu    0.00191    0.00173   -0.00800
 23 Cu   -0.00260    0.02188   -0.01032
 24 Cu    0.00219    0.00229    0.00339
 25 Cu    0.00414    0.00352    0.00057
 26 Cu   -0.00220    0.00745    0.00623
 27 Cu   -0.00483   -0.00229    0.00822
 28 Cu   -0.00322    0.00231    0.01221
 29 Cu    0.00043    0.00404    0.01471
 30 Cu    0.00105    0.00080    0.04507
 31 Cu   -0.00205   -0.00089    0.04037
 32 Cu    0.00962    0.00074   -0.00327
 33 Cu    0.00290   -0.00148   -0.02586
 34 Cu   -0.00081   -0.00142    0.00468
 35 Cu   -0.00919   -0.00130   -0.00637
 36 Cu   -0.02145    0.00054    0.00221
 37 Cu   -0.00483   -0.00118    0.01146
 38 Cu    0.00223    0.00329    0.04613
 39 Cu   -0.00044    0.00121    0.04640
 40 Cu    0.00346   -0.00481   -0.02102
 41 Cu    0.01423   -0.00834   -0.01766
 42 Cu    0.01025    0.00123   -0.01224
 43 Cu   -0.00396    0.00423   -0.00366
 44 Cu   -0.00597    0.00745    0.00248
 45 Cu   -0.00035    0.00085    0.01505
 46 Cu   -0.00937    0.00322    0.01274
 47 Cu   -0.00461    0.00123    0.01047
 48 H    -0.07134    0.01412    0.03145
 49 H     0.07230    0.02096   -0.07286
 50 H    -0.06057    0.12025   -0.20579
 51 H    -0.07980   -0.03108   -0.12795
 52 H     0.27160   -0.09308    0.70111
 53 H     0.03055   -0.00571   -0.00878
 54 H    -0.02245   -0.00019   -0.01687
 55 H    -0.11928    0.09575   -0.21355
 56 H     0.14412   -0.33620    0.12075
 57 H    -0.00183   -0.00822   -0.00732
 58 H    -0.00230   -0.02076   -0.00491
 59 H     0.02184    0.06774    0.01249
 60 H     0.00799   -0.01315   -0.01377
 61 H     0.03100    0.04485   -0.02737
 62 H     0.01782    0.03954   -0.01187
 63 H    -0.00326    0.02755   -0.10040
 64 H    -0.00330    0.00462   -0.00875
 65 O    -0.08804   -0.00077   -0.00062
 66 O    -0.03530   -0.15152   -0.05730
 67 O    -0.00004    0.02698    0.00134
 68 O    -0.10374    0.14393   -0.29441
 69 O    -0.01375   -0.02819    0.02071
 70 O     0.02250    0.06693    0.01120
 71 O     0.04835   -0.02257   -0.02197
 72 O    -0.05801   -0.01946    0.00485

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.177510    1.480937   14.198180    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.460673    3.703446   14.196622    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743489    1.481011   14.199263    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026894    3.704432   14.204296    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.324422    4.439054   16.304474    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.037730    2.218425   16.312649    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.746091    4.435930   16.327800    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.469946    2.222222   16.312532    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.742975    5.922789   14.203217    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.029866    8.153046   14.197520    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312914    5.926378   14.203057    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.597197    8.153302   14.195716    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.610247    6.668119   16.300798    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.320827    8.897223   16.301769    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.033004    6.666708   16.297388    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.312174    1.479044   14.198113    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.601310    3.704110   14.199330    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.186801    4.441804   16.304078    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.607358    2.216809   16.297334    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.174846    5.927276   14.198721    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.459941    8.150099   14.193549    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.749395    8.894888   16.286433    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.465346    6.666630   16.305487    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.181330    8.895530   16.283288    ( 0.0000,  0.0000,  0.0000)
  48 H      0.261383    1.238525   20.065728    ( 0.0000,  0.0000,  0.0000)
  49 H      7.130659    2.104855   19.051694    ( 0.0000,  0.0000,  0.0000)
  50 H      5.792118    2.228172   20.739463    ( 0.0000,  0.0000,  0.0000)
  51 H      2.816936    4.270391   19.843089    ( 0.0000,  0.0000,  0.0000)
  52 H      3.722331    4.105464   18.494655    ( 0.0000,  0.0000,  0.0000)
  53 H      0.651859    3.560443   20.074286    ( 0.0000,  0.0000,  0.0000)
  54 H      0.959598    4.675765   19.011143    ( 0.0000,  0.0000,  0.0000)
  55 H      4.407187    1.404545   20.632473    ( 0.0000,  0.0000,  0.0000)
  56 H      4.309313    3.220900   20.120381    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437999    5.897658   20.783283    ( 0.0000,  0.0000,  0.0000)
  58 H      6.751708    6.657872   20.964641    ( 0.0000,  0.0000,  0.0000)
  59 H      2.806882    8.741901   20.038958    ( 0.0000,  0.0000,  0.0000)
  60 H      4.011493    8.857203   19.021831    ( 0.0000,  0.0000,  0.0000)
  61 H      0.638422    7.879482   20.424125    ( 0.0000,  0.0000,  0.0000)
  62 H      0.986592    8.508475   18.965627    ( 0.0000,  0.0000,  0.0000)
  63 H      4.716915    5.709402   20.340984    ( 0.0000,  0.0000,  0.0000)
  64 H      4.610256    7.271779   20.542356    ( 0.0000,  0.0000,  0.0000)
  65 O      7.420627    2.110746   20.005166    ( 0.0000,  0.0000,  0.0000)
  66 O      3.800606    4.186134   19.535098    ( 0.0000,  0.0000,  0.0000)
  67 O      1.110729    8.714985   19.931288    ( 0.0000,  0.0000,  0.0000)
  68 O      4.785963    2.334008   20.852592    ( 0.0000,  0.0000,  0.0000)
  69 O      0.046181    6.765351   21.082790    ( 0.0000,  0.0000,  0.0000)
  70 O      3.829346    8.820856   20.000104    ( 0.0000,  0.0000,  0.0000)
  71 O      1.144408    4.446344   19.965341    ( 0.0000,  0.0000,  0.0000)
  72 O      5.109315    6.459648   20.848518    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:55:16  -6.08   +inf  -266.713046    3             
iter:   2  07:56:19  -6.52  -4.22  -266.712935    2             
iter:   3  07:57:22  -7.34  -4.30  -266.712933    2             
iter:   4  07:58:25  -7.73  -4.79  -266.712935    2             

Converged after 4 iterations.

Dipole moment: (27.942644, 22.980659, 0.051549) |e|*Ang

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

Kinetic:       -620.670977
Potential:     +465.333278
External:        +0.000000
XC:            -122.056609
Entropy (-ST):   -0.552921
Local:          +10.957834
--------------------------
Free energy:   -266.989396
Extrapolated:  -266.712935

Fermi level: -2.28246

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.53065    0.23072
  0   295     -2.48910    0.22190
  0   296     -2.46897    0.21647
  0   297     -2.31962    0.14796

  1   294     -2.58489    0.23841
  1   295     -2.56960    0.23660
  1   296     -2.51936    0.22861
  1   297     -2.41238    0.19643



Forces in eV/Ang:
  0 Cu    0.00216   -0.00021    0.03997
  1 Cu    0.00162    0.00040    0.04668
  2 Cu   -0.00231   -0.00144    0.04139
  3 Cu    0.00097    0.00300    0.04570
  4 Cu    0.01412   -0.00151   -0.01501
  5 Cu    0.00997   -0.00275   -0.01652
  6 Cu    0.00696    0.00323   -0.00810
  7 Cu    0.00457   -0.00436   -0.00820
  8 Cu   -0.00580   -0.00389   -0.00237
  9 Cu   -0.01348   -0.00725    0.00111
 10 Cu    0.00196   -0.00683   -0.00104
 11 Cu    0.01452   -0.00907   -0.01586
 12 Cu   -0.01001   -0.00295    0.02309
 13 Cu   -0.00921    0.00060    0.02589
 14 Cu    0.01290    0.01779   -0.18304
 15 Cu   -0.00737   -0.00793    0.00004
 16 Cu   -0.00068    0.00075    0.04467
 17 Cu    0.00216    0.00335    0.03755
 18 Cu   -0.00054    0.00111    0.04341
 19 Cu   -0.00090    0.00305    0.04414
 20 Cu    0.00549   -0.01118   -0.01639
 21 Cu    0.00908   -0.00112   -0.00138
 22 Cu    0.00189    0.00187   -0.00837
 23 Cu   -0.00276    0.02129   -0.01118
 24 Cu    0.00209    0.00264    0.00314
 25 Cu    0.00427    0.00347    0.00049
 26 Cu   -0.00199    0.00666    0.00643
 27 Cu   -0.00427   -0.00146    0.00770
 28 Cu   -0.00264    0.00330    0.01226
 29 Cu   -0.00018    0.00425    0.01323
 30 Cu    0.00108    0.00091    0.04505
 31 Cu   -0.00207   -0.00083    0.04011
 32 Cu    0.00955    0.00071   -0.00368
 33 Cu    0.00283   -0.00147   -0.02644
 34 Cu   -0.00044   -0.00166    0.00514
 35 Cu   -0.00906   -0.00141   -0.00587
 36 Cu   -0.02125   -0.00058    0.00089
 37 Cu   -0.00449   -0.00156    0.01207
 38 Cu    0.00211    0.00318    0.04595
 39 Cu   -0.00052    0.00118    0.04640
 40 Cu    0.00332   -0.00484   -0.02122
 41 Cu    0.01428   -0.00820   -0.01781
 42 Cu    0.01019    0.00138   -0.01236
 43 Cu   -0.00416    0.00434   -0.00351
 44 Cu   -0.00579    0.00752    0.00243
 45 Cu   -0.00082    0.00184    0.01544
 46 Cu   -0.00953    0.00312    0.01142
 47 Cu   -0.00489    0.00197    0.01102
 48 H    -0.07080    0.01339    0.03095
 49 H     0.07314    0.02095   -0.07180
 50 H    -0.05972    0.11964   -0.20667
 51 H    -0.08059   -0.03313   -0.12730
 52 H     0.27154   -0.09554    0.70251
 53 H     0.02974   -0.00687   -0.00861
 54 H    -0.02249   -0.00032   -0.01591
 55 H    -0.11797    0.09518   -0.21299
 56 H     0.14329   -0.33758    0.11861
 57 H    -0.00160   -0.01054   -0.00778
 58 H    -0.00098   -0.02204   -0.00476
 59 H     0.01910    0.06527    0.01208
 60 H     0.00753   -0.01511   -0.01404
 61 H     0.03075    0.04534   -0.02762
 62 H     0.01770    0.03957   -0.01124
 63 H    -0.01679    0.00195   -0.11768
 64 H     0.00058   -0.00436   -0.00633
 65 O    -0.08638   -0.00055    0.00050
 66 O    -0.03213   -0.15259   -0.05696
 67 O     0.00203    0.02788    0.00262
 68 O    -0.10666    0.14153   -0.29287
 69 O    -0.01580   -0.02658    0.02164
 70 O     0.02293    0.06382    0.01064
 71 O     0.04779   -0.02194   -0.02298
 72 O    -0.05081    0.01986    0.02189

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.177601    1.480963   14.198200    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.460593    3.703383   14.196645    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743541    1.480981   14.199238    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027043    3.704435   14.204209    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.324572    4.439127   16.304592    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.037768    2.218399   16.312854    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.746157    4.435961   16.327331    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.470047    2.222226   16.312776    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.742996    5.922951   14.203265    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.029916    8.153034   14.197489    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312954    5.926439   14.202993    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.597185    8.153481   14.195712    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.610275    6.668182   16.300658    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.320882    8.897275   16.301707    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.033206    6.666847   16.297480    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.312140    1.479093   14.198143    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.601325    3.704150   14.199307    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.186770    4.441869   16.304200    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.607406    2.216775   16.297207    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.174887    5.927305   14.198689    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.459883    8.150117   14.193539    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.749459    8.894912   16.286330    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.465286    6.666820   16.305588    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.181340    8.895627   16.283211    ( 0.0000,  0.0000,  0.0000)
  48 H      0.261252    1.238563   20.065862    ( 0.0000,  0.0000,  0.0000)
  49 H      7.130918    2.104752   19.051434    ( 0.0000,  0.0000,  0.0000)
  50 H      5.792482    2.227310   20.739328    ( 0.0000,  0.0000,  0.0000)
  51 H      2.816687    4.270368   19.843108    ( 0.0000,  0.0000,  0.0000)
  52 H      3.722033    4.104753   18.494670    ( 0.0000,  0.0000,  0.0000)
  53 H      0.652029    3.560542   20.074359    ( 0.0000,  0.0000,  0.0000)
  54 H      0.959469    4.675843   19.011151    ( 0.0000,  0.0000,  0.0000)
  55 H      4.407408    1.404025   20.632131    ( 0.0000,  0.0000,  0.0000)
  56 H      4.309237    3.220721   20.120570    ( 0.0000,  0.0000,  0.0000)
  57 H      0.438003    5.897732   20.783205    ( 0.0000,  0.0000,  0.0000)
  58 H      6.751604    6.657769   20.964699    ( 0.0000,  0.0000,  0.0000)
  59 H      2.806950    8.741929   20.039053    ( 0.0000,  0.0000,  0.0000)
  60 H      4.011343    8.856606   19.021652    ( 0.0000,  0.0000,  0.0000)
  61 H      0.638434    7.879415   20.424078    ( 0.0000,  0.0000,  0.0000)
  62 H      0.986592    8.508411   18.965551    ( 0.0000,  0.0000,  0.0000)
  63 H      4.716888    5.709083   20.341143    ( 0.0000,  0.0000,  0.0000)
  64 H      4.610190    7.271392   20.542288    ( 0.0000,  0.0000,  0.0000)
  65 O      7.420656    2.110777   20.005023    ( 0.0000,  0.0000,  0.0000)
  66 O      3.800302    4.185208   19.535138    ( 0.0000,  0.0000,  0.0000)
  67 O      1.110568    8.714912   19.931234    ( 0.0000,  0.0000,  0.0000)
  68 O      4.786322    2.333257   20.852464    ( 0.0000,  0.0000,  0.0000)
  69 O      0.046064    6.765241   21.082935    ( 0.0000,  0.0000,  0.0000)
  70 O      3.829412    8.819605   19.999969    ( 0.0000,  0.0000,  0.0000)
  71 O      1.144437    4.446466   19.965357    ( 0.0000,  0.0000,  0.0000)
  72 O      5.109191    6.459059   20.848401    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:01:22  -5.98   +inf  -266.713100    3             
iter:   2  08:02:25  -6.37  -4.15  -266.712960    2             
iter:   3  08:03:29  -7.19  -4.25  -266.712942    2             
iter:   4  08:04:32  -7.67  -4.79  -266.712940    2             

Converged after 4 iterations.

Dipole moment: (27.949229, 23.070367, 0.051264) |e|*Ang

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

Kinetic:       -620.679077
Potential:     +465.346462
External:        +0.000000
XC:            -122.059317
Entropy (-ST):   -0.552912
Local:          +10.955448
--------------------------
Free energy:   -266.989396
Extrapolated:  -266.712940

Fermi level: -2.28255

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.53073    0.23071
  0   295     -2.48917    0.22190
  0   296     -2.46906    0.21647
  0   297     -2.31971    0.14796

  1   294     -2.58497    0.23841
  1   295     -2.56967    0.23660
  1   296     -2.51945    0.22861
  1   297     -2.41249    0.19643



Forces in eV/Ang:
  0 Cu    0.00210   -0.00030    0.04008
  1 Cu    0.00153    0.00044    0.04710
  2 Cu   -0.00227   -0.00153    0.04168
  3 Cu    0.00101    0.00304    0.04617
  4 Cu    0.01401   -0.00133   -0.01429
  5 Cu    0.00988   -0.00251   -0.01618
  6 Cu    0.00695    0.00327   -0.00768
  7 Cu    0.00462   -0.00409   -0.00792
  8 Cu   -0.00582   -0.00338   -0.00362
  9 Cu   -0.01230   -0.00640    0.00113
 10 Cu    0.00177   -0.00596   -0.00082
 11 Cu    0.01332   -0.00849   -0.01481
 12 Cu   -0.01169   -0.00209    0.02348
 13 Cu   -0.00981    0.00249    0.02522
 14 Cu    0.01329    0.01919   -0.17930
 15 Cu   -0.00662   -0.00636   -0.00099
 16 Cu   -0.00077    0.00083    0.04510
 17 Cu    0.00221    0.00342    0.03775
 18 Cu   -0.00058    0.00119    0.04390
 19 Cu   -0.00100    0.00303    0.04423
 20 Cu    0.00552   -0.01114   -0.01633
 21 Cu    0.00881   -0.00131   -0.00083
 22 Cu    0.00199    0.00159   -0.00807
 23 Cu   -0.00264    0.01993   -0.01037
 24 Cu    0.00151    0.00249    0.00362
 25 Cu    0.00362    0.00277    0.00173
 26 Cu   -0.00189    0.00547    0.00571
 27 Cu   -0.00462   -0.00277    0.00947
 28 Cu   -0.00385    0.00210    0.01307
 29 Cu   -0.00178    0.00233    0.01415
 30 Cu    0.00109    0.00083    0.04525
 31 Cu   -0.00203   -0.00085    0.04059
 32 Cu    0.00967    0.00105   -0.00334
 33 Cu    0.00299   -0.00144   -0.02589
 34 Cu   -0.00050   -0.00132    0.00417
 35 Cu   -0.00907   -0.00109   -0.00592
 36 Cu   -0.02012    0.00033    0.00143
 37 Cu   -0.00491    0.00031    0.01251
 38 Cu    0.00224    0.00325    0.04639
 39 Cu   -0.00047    0.00116    0.04659
 40 Cu    0.00339   -0.00478   -0.02103
 41 Cu    0.01414   -0.00834   -0.01751
 42 Cu    0.01043    0.00107   -0.01171
 43 Cu   -0.00388    0.00386   -0.00281
 44 Cu   -0.00498    0.00728    0.00242
 45 Cu   -0.00061    0.00067    0.01625
 46 Cu   -0.00778    0.00100    0.01220
 47 Cu   -0.00405    0.00058    0.01141
 48 H    -0.06984    0.01187    0.03053
 49 H     0.07372    0.02105   -0.07065
 50 H    -0.05989    0.11920   -0.20744
 51 H    -0.08093   -0.03557   -0.12686
 52 H     0.27176   -0.09798    0.70337
 53 H     0.02923   -0.00721   -0.00852
 54 H    -0.02237   -0.00033   -0.01477
 55 H    -0.11697    0.09316   -0.21226
 56 H     0.14229   -0.33952    0.11599
 57 H    -0.00185   -0.01255   -0.00803
 58 H    -0.00097   -0.02306   -0.00455
 59 H     0.01798    0.06211    0.01171
 60 H     0.00708   -0.01748   -0.01274
 61 H     0.02945    0.04455   -0.02710
 62 H     0.01729    0.03898   -0.01185
 63 H    -0.02368   -0.01021   -0.12646
 64 H     0.00291   -0.00901   -0.00462
 65 O    -0.08542   -0.00165    0.00003
 66 O    -0.02898   -0.15306   -0.05895
 67 O     0.00201    0.02769    0.00225
 68 O    -0.10813    0.13999   -0.29041
 69 O    -0.01661   -0.02235    0.02147
 70 O     0.02377    0.06267    0.01072
 71 O     0.04791   -0.02055   -0.02410
 72 O    -0.04023    0.05620    0.03936

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.177706    1.480997   14.198219    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.460506    3.703314   14.196670    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743601    1.480953   14.199212    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027210    3.704441   14.204111    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.324739    4.439213   16.304724    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.037811    2.218379   16.313086    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.746236    4.436001   16.326800    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.470166    2.222239   16.313054    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743020    5.923131   14.203323    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.029972    8.153022   14.197454    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312997    5.926507   14.202925    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.597172    8.153682   14.195704    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.610307    6.668254   16.300501    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.320943    8.897335   16.301637    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.033430    6.667001   16.297583    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.312102    1.479153   14.198175    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.601343    3.704197   14.199281    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.186738    4.441948   16.304337    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.607461    2.216743   16.297059    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.174937    5.927337   14.198657    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.459819    8.150139   14.193527    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.749534    8.894939   16.286210    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.465223    6.667032   16.305702    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.181356    8.895738   16.283123    ( 0.0000,  0.0000,  0.0000)
  48 H      0.261105    1.238598   20.066013    ( 0.0000,  0.0000,  0.0000)
  49 H      7.131232    2.104632   19.051133    ( 0.0000,  0.0000,  0.0000)
  50 H      5.792912    2.226294   20.739162    ( 0.0000,  0.0000,  0.0000)
  51 H      2.816389    4.270322   19.843130    ( 0.0000,  0.0000,  0.0000)
  52 H      3.721688    4.103877   18.494698    ( 0.0000,  0.0000,  0.0000)
  53 H      0.652221    3.560651   20.074446    ( 0.0000,  0.0000,  0.0000)
  54 H      0.959316    4.675933   19.011174    ( 0.0000,  0.0000,  0.0000)
  55 H      4.407679    1.403405   20.631736    ( 0.0000,  0.0000,  0.0000)
  56 H      4.309137    3.220493   20.120775    ( 0.0000,  0.0000,  0.0000)
  57 H      0.438009    5.897798   20.783111    ( 0.0000,  0.0000,  0.0000)
  58 H      6.751484    6.657639   20.964769    ( 0.0000,  0.0000,  0.0000)
  59 H      2.807013    8.741936   20.039163    ( 0.0000,  0.0000,  0.0000)
  60 H      4.011161    8.855879   19.021445    ( 0.0000,  0.0000,  0.0000)
  61 H      0.638441    7.879332   20.424024    ( 0.0000,  0.0000,  0.0000)
  62 H      0.986589    8.508332   18.965460    ( 0.0000,  0.0000,  0.0000)
  63 H      4.716750    5.708510   20.341193    ( 0.0000,  0.0000,  0.0000)
  64 H      4.610150    7.270857   20.542233    ( 0.0000,  0.0000,  0.0000)
  65 O      7.420705    2.110803   20.004858    ( 0.0000,  0.0000,  0.0000)
  66 O      3.799972    4.184097   19.535170    ( 0.0000,  0.0000,  0.0000)
  67 O      1.110386    8.714825   19.931172    ( 0.0000,  0.0000,  0.0000)
  68 O      4.786721    2.332351   20.852330    ( 0.0000,  0.0000,  0.0000)
  69 O      0.045914    6.765139   21.083108    ( 0.0000,  0.0000,  0.0000)
  70 O      3.829495    8.818106   19.999811    ( 0.0000,  0.0000,  0.0000)
  71 O      1.144467    4.446614   19.965368    ( 0.0000,  0.0000,  0.0000)
  72 O      5.109123    6.458698   20.848419    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:07:28  -5.88   +inf  -266.712954    2             
iter:   2  08:08:31  -6.91  -4.32  -266.712974    2             
iter:   3  08:09:34  -7.41  -4.52  -266.712948    2             

Converged after 3 iterations.

Dipole moment: (27.958299, 23.178384, 0.052222) |e|*Ang

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

Kinetic:       -620.647767
Potential:     +465.321566
External:        +0.000000
XC:            -122.061886
Entropy (-ST):   -0.552960
Local:          +10.951619
--------------------------
Free energy:   -266.989428
Extrapolated:  -266.712948

Fermi level: -2.28274

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.53096    0.23072
  0   295     -2.48938    0.22190
  0   296     -2.46928    0.21648
  0   297     -2.31992    0.14797

  1   294     -2.58521    0.23842
  1   295     -2.56989    0.23660
  1   296     -2.51968    0.22862
  1   297     -2.41242    0.19632



Forces in eV/Ang:
  0 Cu    0.00223   -0.00023    0.03769
  1 Cu    0.00170    0.00023    0.04430
  2 Cu   -0.00234   -0.00146    0.03926
  3 Cu    0.00096    0.00282    0.04327
  4 Cu    0.01421   -0.00204   -0.01706
  5 Cu    0.00979   -0.00302   -0.01806
  6 Cu    0.00734    0.00279   -0.01033
  7 Cu    0.00503   -0.00463   -0.00978
  8 Cu   -0.00737   -0.00481   -0.00242
  9 Cu   -0.01271   -0.00700   -0.00021
 10 Cu    0.00158   -0.00691   -0.00035
 11 Cu    0.01353   -0.00961   -0.01575
 12 Cu   -0.01049   -0.00430    0.02123
 13 Cu   -0.00830   -0.00028    0.02417
 14 Cu    0.01260    0.01751   -0.17821
 15 Cu   -0.00903   -0.00947   -0.00169
 16 Cu   -0.00063    0.00074    0.04220
 17 Cu    0.00206    0.00344    0.03531
 18 Cu   -0.00045    0.00111    0.04084
 19 Cu   -0.00081    0.00318    0.04182
 20 Cu    0.00575   -0.01065   -0.01805
 21 Cu    0.00943   -0.00052   -0.00361
 22 Cu    0.00179    0.00211   -0.01045
 23 Cu   -0.00274    0.02060   -0.01316
 24 Cu    0.00234    0.00404    0.00311
 25 Cu    0.00458    0.00398    0.00070
 26 Cu   -0.00172    0.00548    0.00616
 27 Cu   -0.00395    0.00042    0.00846
 28 Cu   -0.00210    0.00382    0.01318
 29 Cu   -0.00152    0.00484    0.01162
 30 Cu    0.00103    0.00087    0.04301
 31 Cu   -0.00215   -0.00092    0.03772
 32 Cu    0.00947    0.00071   -0.00478
 33 Cu    0.00246   -0.00190   -0.02841
 34 Cu    0.00085   -0.00305    0.00485
 35 Cu   -0.00896   -0.00225   -0.00612
 36 Cu   -0.02099   -0.00170   -0.00051
 37 Cu   -0.00445   -0.00226    0.01366
 38 Cu    0.00197    0.00316    0.04343
 39 Cu   -0.00052    0.00129    0.04406
 40 Cu    0.00291   -0.00434   -0.02271
 41 Cu    0.01435   -0.00760   -0.01965
 42 Cu    0.01007    0.00173   -0.01433
 43 Cu   -0.00512    0.00529   -0.00366
 44 Cu   -0.00556    0.00849    0.00220
 45 Cu   -0.00133    0.00237    0.01684
 46 Cu   -0.00903    0.00309    0.01018
 47 Cu   -0.00537    0.00203    0.01242
 48 H    -0.06867    0.01010    0.02986
 49 H     0.07515    0.02080   -0.06872
 50 H    -0.06047    0.11802   -0.20836
 51 H    -0.08081   -0.03894   -0.12625
 52 H     0.27182   -0.10199    0.70341
 53 H     0.02826   -0.00882   -0.00832
 54 H    -0.02280   -0.00008   -0.01515
 55 H    -0.11581    0.09019   -0.21166
 56 H     0.14119   -0.34248    0.11323
 57 H    -0.00269   -0.01271   -0.00753
 58 H    -0.00044   -0.02351   -0.00412
 59 H     0.01514    0.05837    0.01108
 60 H     0.00648   -0.02062   -0.01297
 61 H     0.02921    0.04592   -0.02761
 62 H     0.01719    0.03929   -0.01021
 63 H    -0.02269   -0.00694   -0.12438
 64 H    -0.00122   -0.00244   -0.00661
 65 O    -0.08366   -0.00019    0.00109
 66 O    -0.02566   -0.15615   -0.05463
 67 O     0.00481    0.02912    0.00414
 68 O    -0.10989    0.13709   -0.28830
 69 O    -0.01737   -0.02261    0.02279
 70 O     0.02353    0.05614    0.00896
 71 O     0.04789   -0.02008   -0.02383
 72 O    -0.03894    0.07136    0.04707

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.177818    1.481032   14.198243    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.460412    3.703237   14.196690    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743667    1.480922   14.199188    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027395    3.704446   14.203998    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.324926    4.439303   16.304861    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.037868    2.218352   16.313339    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.746323    4.436044   16.326212    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.470291    2.222247   16.313363    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743047    5.923332   14.203377    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.030037    8.153016   14.197413    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.313049    5.926586   14.202849    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.597161    8.153904   14.195694    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.610347    6.668349   16.300322    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.321018    8.897409   16.301558    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.033678    6.667180   16.297687    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.312066    1.479214   14.198213    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.601364    3.704247   14.199252    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.186702    4.442031   16.304481    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.607524    2.216704   16.296896    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.174989    5.927377   14.198619    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.459747    8.150172   14.193510    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.749616    8.894976   16.286078    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.465153    6.667276   16.305818    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.181371    8.895870   16.283028    ( 0.0000,  0.0000,  0.0000)
  48 H      0.260948    1.238622   20.066178    ( 0.0000,  0.0000,  0.0000)
  49 H      7.131609    2.104494   19.050800    ( 0.0000,  0.0000,  0.0000)
  50 H      5.793404    2.225127   20.738960    ( 0.0000,  0.0000,  0.0000)
  51 H      2.816045    4.270239   19.843155    ( 0.0000,  0.0000,  0.0000)
  52 H      3.721300    4.102811   18.494740    ( 0.0000,  0.0000,  0.0000)
  53 H      0.652429    3.560762   20.074546    ( 0.0000,  0.0000,  0.0000)
  54 H      0.959139    4.676037   19.011210    ( 0.0000,  0.0000,  0.0000)
  55 H      4.407999    1.402678   20.631292    ( 0.0000,  0.0000,  0.0000)
  56 H      4.309009    3.220203   20.120988    ( 0.0000,  0.0000,  0.0000)
  57 H      0.438013    5.897854   20.783005    ( 0.0000,  0.0000,  0.0000)
  58 H      6.751352    6.657478   20.964852    ( 0.0000,  0.0000,  0.0000)
  59 H      2.807061    8.741910   20.039284    ( 0.0000,  0.0000,  0.0000)
  60 H      4.010946    8.855009   19.021207    ( 0.0000,  0.0000,  0.0000)
  61 H      0.638440    7.879241   20.423962    ( 0.0000,  0.0000,  0.0000)
  62 H      0.986582    8.508241   18.965362    ( 0.0000,  0.0000,  0.0000)
  63 H      4.716507    5.707705   20.341145    ( 0.0000,  0.0000,  0.0000)
  64 H      4.610116    7.270207   20.542181    ( 0.0000,  0.0000,  0.0000)
  65 O      7.420780    2.110830   20.004678    ( 0.0000,  0.0000,  0.0000)
  66 O      3.799630    4.182794   19.535209    ( 0.0000,  0.0000,  0.0000)
  67 O      1.110195    8.714731   19.931111    ( 0.0000,  0.0000,  0.0000)
  68 O      4.787149    2.331286   20.852196    ( 0.0000,  0.0000,  0.0000)
  69 O      0.045728    6.765043   21.083314    ( 0.0000,  0.0000,  0.0000)
  70 O      3.829590    8.816337   19.999623    ( 0.0000,  0.0000,  0.0000)
  71 O      1.144498    4.446789   19.965374    ( 0.0000,  0.0000,  0.0000)
  72 O      5.109112    6.458621   20.848598    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:15:45  -5.10   +inf  -266.717465    3             
iter:   2  08:16:48  -4.84  -3.42  -266.715544    2             
iter:   3  08:17:51  -5.74  -3.50  -266.713027    2             
iter:   4  08:18:54  -6.92  -4.51  -266.712994    2             
iter:   5  08:19:57  -7.40  -4.66  -266.712968    2             
iter:   6  08:21:00  -7.75  -4.67  -266.712972    2             

Converged after 6 iterations.

Dipole moment: (27.969264, 23.305697, 0.051391) |e|*Ang

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

Kinetic:       -620.606213
Potential:     +465.281472
External:        +0.000000
XC:            -122.064931
Entropy (-ST):   -0.552948
Local:          +10.953174
--------------------------
Free energy:   -266.989446
Extrapolated:  -266.712972

Fermi level: -2.28261

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.53085    0.23073
  0   295     -2.48923    0.22189
  0   296     -2.46917    0.21649
  0   297     -2.31980    0.14798

  1   294     -2.58507    0.23842
  1   295     -2.56966    0.23659
  1   296     -2.51955    0.22862
  1   297     -2.41256    0.19644



Forces in eV/Ang:
  0 Cu    0.00224   -0.00024    0.03995
  1 Cu    0.00170    0.00052    0.04647
  2 Cu   -0.00237   -0.00147    0.04165
  3 Cu    0.00097    0.00313    0.04551
  4 Cu    0.01391   -0.00154   -0.01510
  5 Cu    0.00970   -0.00281   -0.01673
  6 Cu    0.00764    0.00252   -0.00924
  7 Cu    0.00513   -0.00447   -0.00854
  8 Cu   -0.00652   -0.00345   -0.00268
  9 Cu   -0.01172   -0.00662    0.00096
 10 Cu    0.00159   -0.00581    0.00064
 11 Cu    0.01258   -0.00930   -0.01387
 12 Cu   -0.01190   -0.00406    0.02178
 13 Cu   -0.00882    0.00170    0.02322
 14 Cu    0.01307    0.01906   -0.17745
 15 Cu   -0.00790   -0.00778   -0.00264
 16 Cu   -0.00061    0.00081    0.04425
 17 Cu    0.00206    0.00319    0.03758
 18 Cu   -0.00047    0.00113    0.04303
 19 Cu   -0.00079    0.00288    0.04388
 20 Cu    0.00615   -0.01060   -0.01707
 21 Cu    0.00884   -0.00071   -0.00220
 22 Cu    0.00218    0.00228   -0.00937
 23 Cu   -0.00285    0.01946   -0.01162
 24 Cu    0.00162    0.00408    0.00332
 25 Cu    0.00458    0.00342    0.00143
 26 Cu   -0.00146    0.00497    0.00510
 27 Cu   -0.00362   -0.00053    0.00919
 28 Cu   -0.00267    0.00398    0.01343
 29 Cu   -0.00286    0.00284    0.01288
 30 Cu    0.00104    0.00088    0.04538
 31 Cu   -0.00215   -0.00061    0.04019
 32 Cu    0.00951    0.00109   -0.00352
 33 Cu    0.00256   -0.00193   -0.02694
 34 Cu    0.00033   -0.00179    0.00464
 35 Cu   -0.00857   -0.00204   -0.00505
 36 Cu   -0.01928   -0.00124   -0.00033
 37 Cu   -0.00437   -0.00064    0.01344
 38 Cu    0.00196    0.00320    0.04563
 39 Cu   -0.00053    0.00099    0.04619
 40 Cu    0.00269   -0.00447   -0.02142
 41 Cu    0.01418   -0.00782   -0.01842
 42 Cu    0.01039    0.00133   -0.01243
 43 Cu   -0.00464    0.00476   -0.00301
 44 Cu   -0.00488    0.00838    0.00237
 45 Cu   -0.00130    0.00243    0.01668
 46 Cu   -0.00744    0.00143    0.01085
 47 Cu   -0.00427    0.00212    0.01260
 48 H    -0.06582    0.00741    0.02878
 49 H     0.07370    0.02181   -0.06525
 50 H    -0.06442    0.12444   -0.20829
 51 H    -0.07915   -0.04028   -0.12508
 52 H     0.27450   -0.09907    0.70098
 53 H     0.02665   -0.00932   -0.00854
 54 H    -0.02201   -0.00016   -0.01594
 55 H    -0.11882    0.08662   -0.20990
 56 H     0.14276   -0.34724    0.11288
 57 H    -0.00451   -0.01176   -0.00574
 58 H    -0.00109   -0.02388   -0.00493
 59 H     0.01381    0.05587    0.01005
 60 H     0.00667   -0.01719   -0.01065
 61 H     0.02738    0.04505   -0.02648
 62 H     0.01705    0.03953   -0.00934
 63 H    -0.00714    0.02071   -0.10708
 64 H    -0.00824    0.00976   -0.01112
 65 O    -0.09212    0.00769   -0.00562
 66 O    -0.02981   -0.12204   -0.05596
 67 O     0.00838    0.03439    0.00145
 68 O    -0.10703    0.16240   -0.28971
 69 O    -0.01325   -0.01977    0.01914
 70 O     0.02969    0.08893    0.00512
 71 O     0.05026   -0.01734   -0.02742
 72 O    -0.04037    0.01472    0.02662

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.177956    1.481082   14.198274    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.460304    3.703146   14.196713    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743748    1.480893   14.199169    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027616    3.704453   14.203864    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.325150    4.439409   16.305019    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.037943    2.218328   16.313642    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.746432    4.436101   16.325498    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.470445    2.222266   16.313742    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743081    5.923573   14.203443    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.030116    8.153019   14.197359    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.313117    5.926686   14.202760    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.597151    8.154175   14.195673    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.610401    6.668475   16.300099    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.321114    8.897512   16.301461    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.033975    6.667399   16.297807    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.312025    1.479293   14.198259    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.601393    3.704306   14.199221    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.186666    4.442132   16.304648    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.607606    2.216662   16.296694    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.175052    5.927431   14.198574    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.459663    8.150220   14.193488    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.749715    8.895030   16.285912    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.465076    6.667576   16.305953    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.181396    8.896044   16.282913    ( 0.0000,  0.0000,  0.0000)
  48 H      0.260780    1.238620   20.066370    ( 0.0000,  0.0000,  0.0000)
  49 H      7.132097    2.104325   19.050410    ( 0.0000,  0.0000,  0.0000)
  50 H      5.794003    2.223680   20.738704    ( 0.0000,  0.0000,  0.0000)
  51 H      2.815622    4.270097   19.843196    ( 0.0000,  0.0000,  0.0000)
  52 H      3.720823    4.101401   18.494749    ( 0.0000,  0.0000,  0.0000)
  53 H      0.652667    3.560885   20.074672    ( 0.0000,  0.0000,  0.0000)
  54 H      0.958915    4.676170   19.011263    ( 0.0000,  0.0000,  0.0000)
  55 H      4.408403    1.401718   20.630759    ( 0.0000,  0.0000,  0.0000)
  56 H      4.308833    3.219793   20.121233    ( 0.0000,  0.0000,  0.0000)
  57 H      0.438005    5.897911   20.782884    ( 0.0000,  0.0000,  0.0000)
  58 H      6.751187    6.657262   20.964956    ( 0.0000,  0.0000,  0.0000)
  59 H      2.807087    8.741824   20.039426    ( 0.0000,  0.0000,  0.0000)
  60 H      4.010667    8.853886   19.020915    ( 0.0000,  0.0000,  0.0000)
  61 H      0.638420    7.879123   20.423889    ( 0.0000,  0.0000,  0.0000)
  62 H      0.986567    8.508124   18.965247    ( 0.0000,  0.0000,  0.0000)
  63 H      4.716198    5.706682   20.341073    ( 0.0000,  0.0000,  0.0000)
  64 H      4.610050    7.269412   20.542103    ( 0.0000,  0.0000,  0.0000)
  65 O      7.420852    2.110904   20.004419    ( 0.0000,  0.0000,  0.0000)
  66 O      3.799213    4.181308   19.535253    ( 0.0000,  0.0000,  0.0000)
  67 O      1.109990    8.714645   19.931029    ( 0.0000,  0.0000,  0.0000)
  68 O      4.787681    2.330048   20.852050    ( 0.0000,  0.0000,  0.0000)
  69 O      0.045501    6.764958   21.083562    ( 0.0000,  0.0000,  0.0000)
  70 O      3.829745    8.814226   19.999353    ( 0.0000,  0.0000,  0.0000)
  71 O      1.144545    4.447029   19.965358    ( 0.0000,  0.0000,  0.0000)
  72 O      5.109161    6.458554   20.848872    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:23:45  -5.59   +inf  -266.713090    2             
iter:   2  08:24:48  -6.62  -4.18  -266.712974    2             
iter:   3  08:25:51  -7.16  -4.38  -266.712976    2             
iter:   4  08:26:54  -6.06  -4.39  -266.712922    2             
iter:   5  08:27:57  -7.11  -4.57  -266.712897    2             
iter:   6  08:29:01  -6.99  -4.67  -266.712904    2             
iter:   7  08:30:04  -7.89  -4.88  -266.712910    2             

Converged after 7 iterations.

Dipole moment: (27.981980, 23.453913, 0.050233) |e|*Ang

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

Kinetic:       -620.733390
Potential:     +465.390183
External:        +0.000000
XC:            -122.047556
Entropy (-ST):   -0.552928
Local:          +10.954317
--------------------------
Free energy:   -266.989374
Extrapolated:  -266.712910

Fermi level: -2.28366

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.53186    0.23072
  0   295     -2.49023    0.22188
  0   296     -2.47023    0.21649
  0   297     -2.32086    0.14798

  1   294     -2.58615    0.23842
  1   295     -2.57074    0.23660
  1   296     -2.52064    0.22862
  1   297     -2.41348    0.19638



Forces in eV/Ang:
  0 Cu    0.00217   -0.00040    0.03875
  1 Cu    0.00164    0.00007    0.04556
  2 Cu   -0.00236   -0.00161    0.04023
  3 Cu    0.00097    0.00268    0.04466
  4 Cu    0.01372   -0.00095   -0.01424
  5 Cu    0.00997   -0.00265   -0.01716
  6 Cu    0.00736    0.00257   -0.00929
  7 Cu    0.00487   -0.00431   -0.00904
  8 Cu   -0.00605   -0.00214   -0.00266
  9 Cu   -0.00997   -0.00521    0.00189
 10 Cu    0.00132   -0.00416    0.00152
 11 Cu    0.01073   -0.00824   -0.01203
 12 Cu   -0.01342   -0.00361    0.02245
 13 Cu   -0.00920    0.00389    0.02287
 14 Cu    0.01326    0.02038   -0.17342
 15 Cu   -0.00752   -0.00603   -0.00317
 16 Cu   -0.00073    0.00088    0.04343
 17 Cu    0.00213    0.00377    0.03628
 18 Cu   -0.00053    0.00131    0.04264
 19 Cu   -0.00094    0.00336    0.04287
 20 Cu    0.00589   -0.01069   -0.01775
 21 Cu    0.00784   -0.00070   -0.00149
 22 Cu    0.00243    0.00228   -0.00925
 23 Cu   -0.00299    0.01749   -0.01055
 24 Cu    0.00045    0.00351    0.00388
 25 Cu    0.00364    0.00227    0.00290
 26 Cu   -0.00102    0.00341    0.00502
 27 Cu   -0.00336   -0.00169    0.01170
 28 Cu   -0.00322    0.00348    0.01527
 29 Cu   -0.00465    0.00048    0.01402
 30 Cu    0.00111    0.00076    0.04386
 31 Cu   -0.00210   -0.00118    0.03913
 32 Cu    0.00964    0.00144   -0.00424
 33 Cu    0.00313   -0.00176   -0.02673
 34 Cu    0.00004   -0.00059    0.00468
 35 Cu   -0.00830   -0.00146   -0.00383
 36 Cu   -0.01781   -0.00063    0.00025
 37 Cu   -0.00430    0.00140    0.01505
 38 Cu    0.00215    0.00329    0.04488
 39 Cu   -0.00046    0.00149    0.04525
 40 Cu    0.00315   -0.00462   -0.02184
 41 Cu    0.01396   -0.00830   -0.01851
 42 Cu    0.01125    0.00119   -0.01139
 43 Cu   -0.00362    0.00387   -0.00167
 44 Cu   -0.00370    0.00760    0.00280
 45 Cu   -0.00152    0.00179    0.01828
 46 Cu   -0.00582   -0.00096    0.01158
 47 Cu   -0.00341    0.00139    0.01443
 48 H    -0.06449    0.00663    0.02790
 49 H     0.07261    0.02253   -0.06453
 50 H    -0.06798    0.12815   -0.20859
 51 H    -0.07740   -0.04284   -0.12435
 52 H     0.27606   -0.09900    0.70130
 53 H     0.02630   -0.00829   -0.00873
 54 H    -0.02189    0.00031   -0.01769
 55 H    -0.11897    0.08538   -0.20777
 56 H     0.14325   -0.35125    0.11121
 57 H    -0.00656   -0.00921   -0.00362
 58 H    -0.00260   -0.02385   -0.00524
 59 H     0.01531    0.05231    0.00916
 60 H     0.00688   -0.01713   -0.01057
 61 H     0.02581    0.04469   -0.02547
 62 H     0.01688    0.03959   -0.00848
 63 H     0.01295    0.05615   -0.08255
 64 H    -0.01652    0.02411   -0.01615
 65 O    -0.09277    0.00860   -0.00556
 66 O    -0.03244   -0.10795   -0.05890
 67 O     0.01009    0.03614    0.00013
 68 O    -0.10645    0.17102   -0.29041
 69 O    -0.00778   -0.02108    0.01594
 70 O     0.02758    0.10218    0.00585
 71 O     0.05077   -0.01863   -0.02668
 72 O    -0.05022   -0.04934    0.00306

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.178131    1.481159   14.198314    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.460191    3.703048   14.196744    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743845    1.480879   14.199164    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027868    3.704470   14.203715    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.325409    4.439539   16.305205    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.038039    2.218325   16.313999    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.746569    4.436182   16.324665    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.470638    2.222311   16.314206    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743121    5.923849   14.203532    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.030205    8.153029   14.197293    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.313197    5.926800   14.202665    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.597147    8.154492   14.195638    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.610476    6.668634   16.299841    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.321234    8.897646   16.301352    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.034315    6.667651   16.297952    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311977    1.479401   14.198316    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.601433    3.704382   14.199196    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.186641    4.442261   16.304845    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.607711    2.216631   16.296454    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.175138    5.927493   14.198531    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.459572    8.150284   14.193459    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.749833    8.895102   16.285714    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.465003    6.667930   16.306109    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.181439    8.896266   16.282786    ( 0.0000,  0.0000,  0.0000)
  48 H      0.260613    1.238581   20.066588    ( 0.0000,  0.0000,  0.0000)
  49 H      7.132713    2.104123   19.049956    ( 0.0000,  0.0000,  0.0000)
  50 H      5.794706    2.221921   20.738387    ( 0.0000,  0.0000,  0.0000)
  51 H      2.815117    4.269869   19.843258    ( 0.0000,  0.0000,  0.0000)
  52 H      3.720245    4.099553   18.494690    ( 0.0000,  0.0000,  0.0000)
  53 H      0.652935    3.561029   20.074827    ( 0.0000,  0.0000,  0.0000)
  54 H      0.958635    4.676342   19.011325    ( 0.0000,  0.0000,  0.0000)
  55 H      4.408906    1.400467   20.630142    ( 0.0000,  0.0000,  0.0000)
  56 H      4.308593    3.219218   20.121508    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437970    5.897983   20.782761    ( 0.0000,  0.0000,  0.0000)
  58 H      6.750970    6.656980   20.965083    ( 0.0000,  0.0000,  0.0000)
  59 H      2.807098    8.741639   20.039587    ( 0.0000,  0.0000,  0.0000)
  60 H      4.010308    8.852451   19.020555    ( 0.0000,  0.0000,  0.0000)
  61 H      0.638365    7.878966   20.423811    ( 0.0000,  0.0000,  0.0000)
  62 H      0.986540    8.507973   18.965119    ( 0.0000,  0.0000,  0.0000)
  63 H      4.715939    5.705634   20.341137    ( 0.0000,  0.0000,  0.0000)
  64 H      4.609887    7.268539   20.541959    ( 0.0000,  0.0000,  0.0000)
  65 O      7.420917    2.111041   20.004066    ( 0.0000,  0.0000,  0.0000)
  66 O      3.798691    4.179703   19.535279    ( 0.0000,  0.0000,  0.0000)
  67 O      1.109782    8.714579   19.930914    ( 0.0000,  0.0000,  0.0000)
  68 O      4.788343    2.328659   20.851892    ( 0.0000,  0.0000,  0.0000)
  69 O      0.045259    6.764880   21.083838    ( 0.0000,  0.0000,  0.0000)
  70 O      3.829956    8.811794   19.998991    ( 0.0000,  0.0000,  0.0000)
  71 O      1.144610    4.447337   19.965323    ( 0.0000,  0.0000,  0.0000)
  72 O      5.109220    6.458065   20.849100    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:31:46  -5.45   +inf  -266.712863    3             
iter:   2  08:32:49  -6.59  -4.17  -266.712812    2             
iter:   3  08:33:52  -7.07  -4.28  -266.712750    2             
iter:   4  08:34:56  -6.77  -4.40  -266.712741    2             
iter:   5  08:35:59  -7.20  -4.57  -266.712743    2             
iter:   6  08:37:02  -7.37  -4.80  -266.712741    2             
iter:   7  08:38:05  -7.29  -4.90  -266.712736    2             
iter:   8  08:39:09  -8.04  -5.02  -266.712731    2             

Converged after 8 iterations.

Dipole moment: (27.993854, 23.623623, 0.049785) |e|*Ang

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

Kinetic:       -620.763428
Potential:     +465.409892
External:        +0.000000
XC:            -122.038037
Entropy (-ST):   -0.552930
Local:          +10.955306
--------------------------
Free energy:   -266.989196
Extrapolated:  -266.712731

Fermi level: -2.28381

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.53205    0.23073
  0   295     -2.49039    0.22188
  0   296     -2.47039    0.21649
  0   297     -2.32101    0.14799

  1   294     -2.58629    0.23842
  1   295     -2.57079    0.23658
  1   296     -2.52079    0.22862
  1   297     -2.41364    0.19639



Forces in eV/Ang:
  0 Cu    0.00217   -0.00022    0.04043
  1 Cu    0.00149    0.00076    0.04690
  2 Cu   -0.00213   -0.00146    0.04222
  3 Cu    0.00111    0.00335    0.04592
  4 Cu    0.01379   -0.00137   -0.01536
  5 Cu    0.00983   -0.00265   -0.01723
  6 Cu    0.00796    0.00254   -0.01017
  7 Cu    0.00525   -0.00436   -0.00894
  8 Cu   -0.00698   -0.00276   -0.00437
  9 Cu   -0.00978   -0.00491    0.00055
 10 Cu    0.00140   -0.00450    0.00094
 11 Cu    0.01070   -0.00837   -0.01252
 12 Cu   -0.01376   -0.00391    0.02032
 13 Cu   -0.00914    0.00391    0.02134
 14 Cu    0.01305    0.02014   -0.16969
 15 Cu   -0.00764   -0.00599   -0.00439
 16 Cu   -0.00065    0.00083    0.04472
 17 Cu    0.00210    0.00287    0.03813
 18 Cu   -0.00052    0.00109    0.04336
 19 Cu   -0.00093    0.00258    0.04429
 20 Cu    0.00636   -0.01060   -0.01747
 21 Cu    0.00866   -0.00041   -0.00243
 22 Cu    0.00232    0.00230   -0.00981
 23 Cu   -0.00260    0.01753   -0.01211
 24 Cu    0.00101    0.00427    0.00306
 25 Cu    0.00432    0.00294    0.00232
 26 Cu   -0.00125    0.00231    0.00349
 27 Cu   -0.00335   -0.00104    0.01078
 28 Cu   -0.00361    0.00318    0.01454
 29 Cu   -0.00529    0.00103    0.01201
 30 Cu    0.00088    0.00086    0.04594
 31 Cu   -0.00209   -0.00025    0.04080
 32 Cu    0.00956    0.00164   -0.00368
 33 Cu    0.00259   -0.00179   -0.02758
 34 Cu    0.00064   -0.00166    0.00298
 35 Cu   -0.00837   -0.00130   -0.00517
 36 Cu   -0.01729   -0.00086   -0.00111
 37 Cu   -0.00442    0.00174    0.01516
 38 Cu    0.00205    0.00321    0.04608
 39 Cu   -0.00044    0.00072    0.04658
 40 Cu    0.00251   -0.00452   -0.02164
 41 Cu    0.01412   -0.00783   -0.01863
 42 Cu    0.01068    0.00122   -0.01230
 43 Cu   -0.00490    0.00460   -0.00256
 44 Cu   -0.00347    0.00812    0.00153
 45 Cu   -0.00115    0.00189    0.01813
 46 Cu   -0.00526   -0.00125    0.01017
 47 Cu   -0.00343    0.00086    0.01405
 48 H    -0.06469    0.00845    0.02646
 49 H     0.07112    0.02311   -0.06676
 50 H    -0.06992    0.13167   -0.20974
 51 H    -0.07529   -0.04602   -0.12465
 52 H     0.27685   -0.09969    0.70480
 53 H     0.02669   -0.00611   -0.00936
 54 H    -0.02192    0.00090   -0.02027
 55 H    -0.11733    0.08805   -0.20496
 56 H     0.14310   -0.35340    0.10781
 57 H    -0.00800   -0.00694   -0.00181
 58 H    -0.00297   -0.02336   -0.00534
 59 H     0.01847    0.04820    0.00797
 60 H     0.00759   -0.01819   -0.01323
 61 H     0.02477    0.04547   -0.02501
 62 H     0.01669    0.03987   -0.00825
 63 H     0.02505    0.07622   -0.06824
 64 H    -0.01895    0.02972   -0.01747
 65 O    -0.08895    0.00437   -0.00045
 66 O    -0.03201   -0.10556   -0.06057
 67 O     0.01046    0.03577    0.00074
 68 O    -0.10891    0.16669   -0.29104
 69 O    -0.00517   -0.02230    0.01299
 70 O     0.02263    0.10670    0.01024
 71 O     0.04978   -0.02213   -0.02339
 72 O    -0.06048   -0.07567   -0.01090

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.178341    1.481266   14.198352    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.460077    3.702946   14.196771    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743962    1.480882   14.199171    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028151    3.704498   14.203545    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.325701    4.439696   16.305403    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.038161    2.218350   16.314406    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.746735    4.436287   16.323730    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.470875    2.222396   16.314759    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743172    5.924162   14.203636    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.030309    8.153056   14.197206    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.313297    5.926938   14.202560    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.597149    8.154852   14.195573    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.610574    6.668835   16.299534    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.321376    8.897817   16.301223    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.034698    6.667942   16.298106    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311924    1.479534   14.198372    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.601486    3.704477   14.199167    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.186630    4.442421   16.305062    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.607842    2.216619   16.296169    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.175240    5.927571   14.198482    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.459476    8.150372   14.193412    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.749976    8.895196   16.285477    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.464938    6.668343   16.306275    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.181503    8.896543   16.282639    ( 0.0000,  0.0000,  0.0000)
  48 H      0.260451    1.238514   20.066818    ( 0.0000,  0.0000,  0.0000)
  49 H      7.133470    2.103889   19.049409    ( 0.0000,  0.0000,  0.0000)
  50 H      5.795510    2.219842   20.737998    ( 0.0000,  0.0000,  0.0000)
  51 H      2.814541    4.269518   19.843337    ( 0.0000,  0.0000,  0.0000)
  52 H      3.719561    4.097162   18.494549    ( 0.0000,  0.0000,  0.0000)
  53 H      0.653233    3.561213   20.075009    ( 0.0000,  0.0000,  0.0000)
  54 H      0.958291    4.676563   19.011379    ( 0.0000,  0.0000,  0.0000)
  55 H      4.409534    1.398909   20.629461    ( 0.0000,  0.0000,  0.0000)
  56 H      4.308271    3.218446   20.121796    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437891    5.898088   20.782655    ( 0.0000,  0.0000,  0.0000)
  58 H      6.750691    6.656625   20.965235    ( 0.0000,  0.0000,  0.0000)
  59 H      2.807117    8.741309   20.039760    ( 0.0000,  0.0000,  0.0000)
  60 H      4.009863    8.850644   19.020089    ( 0.0000,  0.0000,  0.0000)
  61 H      0.638260    7.878772   20.423732    ( 0.0000,  0.0000,  0.0000)
  62 H      0.986496    8.507786   18.964978    ( 0.0000,  0.0000,  0.0000)
  63 H      4.715829    5.704713   20.341465    ( 0.0000,  0.0000,  0.0000)
  64 H      4.609593    7.267623   20.541731    ( 0.0000,  0.0000,  0.0000)
  65 O      7.421008    2.111213   20.003645    ( 0.0000,  0.0000,  0.0000)
  66 O      3.798056    4.177984   19.535268    ( 0.0000,  0.0000,  0.0000)
  67 O      1.109574    8.714531   19.930765    ( 0.0000,  0.0000,  0.0000)
  68 O      4.789129    2.327068   20.851721    ( 0.0000,  0.0000,  0.0000)
  69 O      0.045021    6.764803   21.084123    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830187    8.809036   19.998557    ( 0.0000,  0.0000,  0.0000)
  71 O      1.144686    4.447690   19.965297    ( 0.0000,  0.0000,  0.0000)
  72 O      5.109210    6.456883   20.849164    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:41:08  -5.25   +inf  -266.713101    2             
iter:   2  08:42:11  -5.77  -3.87  -266.712729    2             
iter:   3  08:43:14  -6.68  -3.94  -266.712538    2             
iter:   4  08:44:18  -6.08  -4.43  -266.712544    2             
iter:   5  08:45:21  -7.35  -4.51  -266.712496    2             
iter:   6  08:46:24  -7.06  -4.74  -266.712490    2             
iter:   7  08:47:27  -7.35  -4.93  -266.712500    2             
iter:   8  08:48:30  -8.28  -5.06  -266.712504    2             

Converged after 8 iterations.

Dipole moment: (28.004501, 23.814267, 0.049104) |e|*Ang

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

Kinetic:       -620.844990
Potential:     +465.476584
External:        +0.000000
XC:            -122.024006
Entropy (-ST):   -0.552902
Local:          +10.956358
--------------------------
Free energy:   -266.988955
Extrapolated:  -266.712504

Fermi level: -2.28439

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.53260    0.23072
  0   295     -2.49091    0.22187
  0   296     -2.47100    0.21650
  0   297     -2.32160    0.14799

  1   294     -2.58689    0.23842
  1   295     -2.57134    0.23658
  1   296     -2.52140    0.22863
  1   297     -2.41417    0.19637



Forces in eV/Ang:
  0 Cu    0.00214   -0.00025    0.03908
  1 Cu    0.00184    0.00086    0.04610
  2 Cu   -0.00259   -0.00149    0.04035
  3 Cu    0.00076    0.00343    0.04507
  4 Cu    0.01376   -0.00010   -0.01340
  5 Cu    0.00996   -0.00192   -0.01673
  6 Cu    0.00778    0.00322   -0.00936
  7 Cu    0.00523   -0.00355   -0.00854
  8 Cu   -0.00726   -0.00116   -0.00338
  9 Cu   -0.00798   -0.00320    0.00109
 10 Cu    0.00100   -0.00224    0.00216
 11 Cu    0.00886   -0.00718   -0.01094
 12 Cu   -0.01460   -0.00409    0.01881
 13 Cu   -0.00875    0.00566    0.01952
 14 Cu    0.01305    0.02092   -0.16667
 15 Cu   -0.00845   -0.00482   -0.00651
 16 Cu   -0.00054    0.00071    0.04410
 17 Cu    0.00212    0.00304    0.03649
 18 Cu   -0.00053    0.00118    0.04327
 19 Cu   -0.00074    0.00262    0.04334
 20 Cu    0.00606   -0.01132   -0.01751
 21 Cu    0.00769   -0.00091   -0.00063
 22 Cu    0.00244    0.00164   -0.00894
 23 Cu   -0.00265    0.01483   -0.01187
 24 Cu   -0.00002    0.00362    0.00432
 25 Cu    0.00322    0.00116    0.00405
 26 Cu   -0.00068    0.00054    0.00482
 27 Cu   -0.00297   -0.00163    0.01238
 28 Cu   -0.00336    0.00310    0.01576
 29 Cu   -0.00678   -0.00083    0.01082
 30 Cu    0.00136    0.00085    0.04403
 31 Cu   -0.00209   -0.00047    0.03951
 32 Cu    0.00965    0.00270   -0.00367
 33 Cu    0.00295   -0.00105   -0.02648
 34 Cu    0.00101   -0.00007    0.00378
 35 Cu   -0.00821   -0.00093   -0.00380
 36 Cu   -0.01647   -0.00087   -0.00228
 37 Cu   -0.00423    0.00346    0.01638
 38 Cu    0.00194    0.00311    0.04541
 39 Cu   -0.00066    0.00079    0.04564
 40 Cu    0.00297   -0.00526   -0.02137
 41 Cu    0.01394   -0.00909   -0.01772
 42 Cu    0.01170    0.00060   -0.01018
 43 Cu   -0.00401    0.00328   -0.00098
 44 Cu   -0.00238    0.00724    0.00267
 45 Cu   -0.00159    0.00155    0.01918
 46 Cu   -0.00425   -0.00338    0.00906
 47 Cu   -0.00330    0.00041    0.01548
 48 H    -0.06533    0.01143    0.02486
 49 H     0.06940    0.02401   -0.06939
 50 H    -0.07184    0.13637   -0.21122
 51 H    -0.07428   -0.04866   -0.12528
 52 H     0.27712   -0.09940    0.71048
 53 H     0.02681   -0.00382   -0.01005
 54 H    -0.02173    0.00128   -0.02172
 55 H    -0.11458    0.09485   -0.20114
 56 H     0.14394   -0.35505    0.10483
 57 H    -0.00852   -0.00632   -0.00064
 58 H    -0.00098   -0.02315   -0.00522
 59 H     0.02122    0.04411    0.00691
 60 H     0.00844   -0.01917   -0.01573
 61 H     0.02438    0.04729   -0.02498
 62 H     0.01656    0.04032   -0.00812
 63 H     0.02201    0.06636   -0.07417
 64 H    -0.01085    0.01722   -0.01232
 65 O    -0.08438   -0.00098    0.00479
 66 O    -0.03010   -0.10183   -0.06647
 67 O     0.01066    0.03431    0.00268
 68 O    -0.11510    0.16063   -0.29306
 69 O    -0.00671   -0.02139    0.01029
 70 O     0.01767    0.11492    0.01447
 71 O     0.04831   -0.02546   -0.02217
 72 O    -0.06354   -0.05366   -0.00971

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.178591    1.481425   14.198396    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.459978    3.702859   14.196797    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744096    1.480931   14.199206    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028454    3.704553   14.203361    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.326021    4.439883   16.305596    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.038318    2.218429   16.314852    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.746933    4.436425   16.322715    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.471158    2.222546   16.315407    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743236    5.924491   14.203760    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.030420    8.153097   14.197103    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.313408    5.927085   14.202462    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.597166    8.155245   14.195483    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.610702    6.669084   16.299186    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.321550    8.898033   16.301079    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.035113    6.668263   16.298255    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311870    1.479715   14.198432    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.601555    3.704599   14.199146    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.186642    4.442621   16.305288    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.608004    2.216650   16.295842    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.175369    5.927655   14.198442    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.459387    8.150483   14.193352    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.750142    8.895318   16.285203    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.464894    6.668807   16.306433    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.181598    8.896884   16.282483    ( 0.0000,  0.0000,  0.0000)
  48 H      0.260294    1.238440   20.067045    ( 0.0000,  0.0000,  0.0000)
  49 H      7.134383    2.103627   19.048722    ( 0.0000,  0.0000,  0.0000)
  50 H      5.796406    2.217439   20.737524    ( 0.0000,  0.0000,  0.0000)
  51 H      2.813902    4.268999   19.843425    ( 0.0000,  0.0000,  0.0000)
  52 H      3.718751    4.094084   18.494300    ( 0.0000,  0.0000,  0.0000)
  53 H      0.653558    3.561463   20.075214    ( 0.0000,  0.0000,  0.0000)
  54 H      0.957869    4.676848   19.011412    ( 0.0000,  0.0000,  0.0000)
  55 H      4.410337    1.397058   20.628761    ( 0.0000,  0.0000,  0.0000)
  56 H      4.307843    3.217444   20.122075    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437755    5.898236   20.782587    ( 0.0000,  0.0000,  0.0000)
  58 H      6.750357    6.656187   20.965418    ( 0.0000,  0.0000,  0.0000)
  59 H      2.807171    8.740764   20.039936    ( 0.0000,  0.0000,  0.0000)
  60 H      4.009321    8.848377   19.019472    ( 0.0000,  0.0000,  0.0000)
  61 H      0.638091    7.878549   20.423651    ( 0.0000,  0.0000,  0.0000)
  62 H      0.986428    8.507556   18.964823    ( 0.0000,  0.0000,  0.0000)
  63 H      4.715863    5.703852   20.342047    ( 0.0000,  0.0000,  0.0000)
  64 H      4.609221    7.266540   20.541453    ( 0.0000,  0.0000,  0.0000)
  65 O      7.421177    2.111370   20.003195    ( 0.0000,  0.0000,  0.0000)
  66 O      3.797317    4.176177   19.535149    ( 0.0000,  0.0000,  0.0000)
  67 O      1.109369    8.714487   19.930595    ( 0.0000,  0.0000,  0.0000)
  68 O      4.790002    2.325183   20.851528    ( 0.0000,  0.0000,  0.0000)
  69 O      0.044772    6.764735   21.084389    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830392    8.805982   19.998075    ( 0.0000,  0.0000,  0.0000)
  71 O      1.144753    4.448060   19.965296    ( 0.0000,  0.0000,  0.0000)
  72 O      5.109093    6.455086   20.849040    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:50:30  -5.15   +inf  -266.712345    2             
iter:   2  08:51:34  -6.41  -4.12  -266.712208    2             
iter:   3  08:52:37  -6.33  -4.24  -266.712130    2             
iter:   4  08:53:40  -6.59  -4.29  -266.712167    2             
iter:   5  08:54:43  -6.84  -4.42  -266.712125    2             
iter:   6  08:55:46  -7.38  -4.68  -266.712122    2             
iter:   7  08:56:50  -6.88  -4.85  -266.712119    2             
iter:   8  08:57:53  -7.86  -4.96  -266.712115    2             

Converged after 8 iterations.

Dipole moment: (28.015138, 24.024502, 0.048551) |e|*Ang

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

Kinetic:       -620.816757
Potential:     +465.448295
External:        +0.000000
XC:            -122.023353
Entropy (-ST):   -0.552916
Local:          +10.956157
--------------------------
Free energy:   -266.988572
Extrapolated:  -266.712115

Fermi level: -2.28453

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.53273    0.23072
  0   295     -2.49106    0.22187
  0   296     -2.47114    0.21650
  0   297     -2.32175    0.14800

  1   294     -2.58705    0.23842
  1   295     -2.57143    0.23657
  1   296     -2.52156    0.22863
  1   297     -2.41433    0.19637



Forces in eV/Ang:
  0 Cu    0.00216   -0.00018    0.04129
  1 Cu    0.00112    0.00052    0.04754
  2 Cu   -0.00175   -0.00143    0.04334
  3 Cu    0.00146    0.00313    0.04667
  4 Cu    0.01353   -0.00175   -0.01527
  5 Cu    0.01006   -0.00255   -0.01752
  6 Cu    0.00835    0.00198   -0.01106
  7 Cu    0.00535   -0.00435   -0.00929
  8 Cu   -0.00771   -0.00242   -0.00524
  9 Cu   -0.00753   -0.00318    0.00125
 10 Cu    0.00071   -0.00307    0.00208
 11 Cu    0.00796   -0.00791   -0.00962
 12 Cu   -0.01622   -0.00430    0.01975
 13 Cu   -0.00988    0.00624    0.01981
 14 Cu    0.01271    0.02131   -0.15944
 15 Cu   -0.00784   -0.00445   -0.00685
 16 Cu   -0.00086    0.00093    0.04528
 17 Cu    0.00209    0.00298    0.03917
 18 Cu   -0.00054    0.00106    0.04386
 19 Cu   -0.00120    0.00267    0.04498
 20 Cu    0.00666   -0.01010   -0.01813
 21 Cu    0.00832    0.00031   -0.00272
 22 Cu    0.00270    0.00270   -0.01010
 23 Cu   -0.00271    0.01489   -0.01248
 24 Cu    0.00020    0.00507    0.00337
 25 Cu    0.00391    0.00227    0.00394
 26 Cu   -0.00073   -0.00061    0.00247
 27 Cu   -0.00283   -0.00205    0.01410
 28 Cu   -0.00479    0.00275    0.01696
 29 Cu   -0.00875   -0.00159    0.01158
 30 Cu    0.00050    0.00089    0.04703
 31 Cu   -0.00207   -0.00031    0.04181
 32 Cu    0.00968    0.00209   -0.00376
 33 Cu    0.00279   -0.00207   -0.02785
 34 Cu    0.00126   -0.00200    0.00187
 35 Cu   -0.00784   -0.00099   -0.00446
 36 Cu   -0.01471   -0.00098   -0.00127
 37 Cu   -0.00435    0.00445    0.01870
 38 Cu    0.00227    0.00328    0.04680
 39 Cu   -0.00017    0.00079    0.04736
 40 Cu    0.00234   -0.00423   -0.02191
 41 Cu    0.01395   -0.00742   -0.01905
 42 Cu    0.01102    0.00139   -0.01193
 43 Cu   -0.00512    0.00436   -0.00146
 44 Cu   -0.00190    0.00824    0.00128
 45 Cu   -0.00141    0.00223    0.02121
 46 Cu   -0.00276   -0.00509    0.01011
 47 Cu   -0.00233   -0.00041    0.01675
 48 H    -0.06522    0.01336    0.02327
 49 H     0.06907    0.02499   -0.06918
 50 H    -0.07385    0.14059   -0.21315
 51 H    -0.07382   -0.05127   -0.12689
 52 H     0.27623   -0.09980    0.71739
 53 H     0.02612   -0.00305   -0.01060
 54 H    -0.02116    0.00120   -0.02068
 55 H    -0.11181    0.10100   -0.19779
 56 H     0.14471   -0.35552    0.10119
 57 H    -0.00779   -0.00784   -0.00041
 58 H     0.00277   -0.02325   -0.00483
 59 H     0.02220    0.03941    0.00587
 60 H     0.00864   -0.02188   -0.01542
 61 H     0.02467    0.05013   -0.02563
 62 H     0.01654    0.04088   -0.00778
 63 H     0.00448    0.02859   -0.09869
 64 H     0.00216   -0.00541   -0.00425
 65 O    -0.08083   -0.00543    0.00680
 66 O    -0.02628   -0.10806   -0.07093
 67 O     0.00983    0.03134    0.00518
 68 O    -0.12081    0.15369   -0.29502
 69 O    -0.01197   -0.01855    0.00875
 70 O     0.01566    0.11589    0.01566
 71 O     0.04682   -0.02642   -0.02319
 72 O    -0.05742    0.00437    0.00916

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.178888    1.481637   14.198426    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.459907    3.702792   14.196818    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744249    1.481030   14.199276    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028764    3.704635   14.203174    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.326350    4.440108   16.305787    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.038505    2.218591   16.315347    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.747163    4.436604   16.321707    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.471507    2.222795   16.316175    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743313    5.924836   14.203903    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.030543    8.153178   14.196966    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.313543    5.927258   14.202371    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.597203    8.155661   14.195330    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.610869    6.669387   16.298810    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.321744    8.898303   16.300929    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.035537    6.668611   16.298398    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311818    1.479932   14.198476    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.601647    3.704754   14.199126    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.186702    4.442873   16.305527    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.608205    2.216750   16.295489    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.175519    5.927760   14.198405    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.459316    8.150639   14.193255    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.750339    8.895485   16.284904    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.464896    6.669315   16.306584    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.181744    8.897301   16.282329    ( 0.0000,  0.0000,  0.0000)
  48 H      0.260156    1.238382   20.067241    ( 0.0000,  0.0000,  0.0000)
  49 H      7.135493    2.103345   19.047862    ( 0.0000,  0.0000,  0.0000)
  50 H      5.797383    2.214708   20.736936    ( 0.0000,  0.0000,  0.0000)
  51 H      2.813202    4.268246   19.843488    ( 0.0000,  0.0000,  0.0000)
  52 H      3.717784    4.090076   18.493927    ( 0.0000,  0.0000,  0.0000)
  53 H      0.653895    3.561797   20.075439    ( 0.0000,  0.0000,  0.0000)
  54 H      0.957357    4.677210   19.011442    ( 0.0000,  0.0000,  0.0000)
  55 H      4.411382    1.394935   20.628101    ( 0.0000,  0.0000,  0.0000)
  56 H      4.307273    3.216173   20.122310    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437554    5.898420   20.782578    ( 0.0000,  0.0000,  0.0000)
  58 H      6.749998    6.655644   20.965642    ( 0.0000,  0.0000,  0.0000)
  59 H      2.807278    8.739896   20.040102    ( 0.0000,  0.0000,  0.0000)
  60 H      4.008655    8.845498   19.018669    ( 0.0000,  0.0000,  0.0000)
  61 H      0.637845    7.878322   20.423563    ( 0.0000,  0.0000,  0.0000)
  62 H      0.986329    8.507278   18.964657    ( 0.0000,  0.0000,  0.0000)
  63 H      4.715859    5.702622   20.342642    ( 0.0000,  0.0000,  0.0000)
  64 H      4.608909    7.264984   20.541213    ( 0.0000,  0.0000,  0.0000)
  65 O      7.421491    2.111449   20.002735    ( 0.0000,  0.0000,  0.0000)
  66 O      3.796509    4.174195   19.534834    ( 0.0000,  0.0000,  0.0000)
  67 O      1.109159    8.714407   19.930428    ( 0.0000,  0.0000,  0.0000)
  68 O      4.790903    2.322856   20.851305    ( 0.0000,  0.0000,  0.0000)
  69 O      0.044449    6.764712   21.084610    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830536    8.802596   19.997541    ( 0.0000,  0.0000,  0.0000)
  71 O      1.144783    4.448432   19.965316    ( 0.0000,  0.0000,  0.0000)
  72 O      5.108912    6.453220   20.848905    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:59:53  -5.00   +inf  -266.711910    3             
iter:   2  09:00:56  -6.38  -4.15  -266.711685    2             
iter:   3  09:02:00  -6.37  -4.20  -266.711620    2             
iter:   4  09:03:03  -5.63  -4.23  -266.711686    2             
iter:   5  09:04:06  -6.42  -4.36  -266.711514    2             
iter:   6  09:05:09  -6.70  -4.64  -266.711497    2             
iter:   7  09:06:13  -7.46  -4.76  -266.711515    2             

Converged after 7 iterations.

Dipole moment: (28.030404, 24.256391, 0.048543) |e|*Ang

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

Kinetic:       -620.862472
Potential:     +465.487126
External:        +0.000000
XC:            -122.016381
Entropy (-ST):   -0.552893
Local:          +10.956659
--------------------------
Free energy:   -266.987962
Extrapolated:  -266.711515

Fermi level: -2.28457

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.53276    0.23072
  0   295     -2.49109    0.22187
  0   296     -2.47124    0.21652
  0   297     -2.32178    0.14799

  1   294     -2.58709    0.23842
  1   295     -2.57136    0.23656
  1   296     -2.52164    0.22864
  1   297     -2.41433    0.19636



Forces in eV/Ang:
  0 Cu    0.00213   -0.00035    0.04089
  1 Cu    0.00157   -0.00033    0.04745
  2 Cu   -0.00237   -0.00163    0.04238
  3 Cu    0.00098    0.00230    0.04652
  4 Cu    0.01348   -0.00163   -0.01347
  5 Cu    0.01025   -0.00252   -0.01704
  6 Cu    0.00824    0.00155   -0.01069
  7 Cu    0.00533   -0.00430   -0.00890
  8 Cu   -0.00813   -0.00253   -0.00486
  9 Cu   -0.00574   -0.00198    0.00113
 10 Cu    0.00020   -0.00241    0.00235
 11 Cu    0.00596   -0.00735   -0.00869
 12 Cu   -0.01688   -0.00417    0.01733
 13 Cu   -0.00949    0.00623    0.01639
 14 Cu    0.01260    0.02241   -0.15762
 15 Cu   -0.00882   -0.00503   -0.01142
 16 Cu   -0.00058    0.00100    0.04499
 17 Cu    0.00214    0.00402    0.03814
 18 Cu   -0.00061    0.00135    0.04417
 19 Cu   -0.00086    0.00366    0.04469
 20 Cu    0.00641   -0.00975   -0.01847
 21 Cu    0.00734    0.00081   -0.00129
 22 Cu    0.00293    0.00302   -0.00978
 23 Cu   -0.00285    0.01366   -0.01325
 24 Cu   -0.00088    0.00502    0.00415
 25 Cu    0.00263    0.00203    0.00490
 26 Cu   -0.00015   -0.00174    0.00357
 27 Cu   -0.00250   -0.00149    0.01470
 28 Cu   -0.00462    0.00245    0.01656
 29 Cu   -0.01007   -0.00203    0.00877
 30 Cu    0.00113    0.00070    0.04607
 31 Cu   -0.00204   -0.00148    0.04105
 32 Cu    0.00979    0.00245   -0.00394
 33 Cu    0.00318   -0.00236   -0.02722
 34 Cu    0.00172   -0.00210    0.00197
 35 Cu   -0.00763   -0.00127   -0.00400
 36 Cu   -0.01404   -0.00067   -0.00370
 37 Cu   -0.00435    0.00467    0.01920
 38 Cu    0.00205    0.00336    0.04650
 39 Cu   -0.00056    0.00173    0.04706
 40 Cu    0.00280   -0.00399   -0.02196
 41 Cu    0.01377   -0.00766   -0.01824
 42 Cu    0.01200    0.00170   -0.01018
 43 Cu   -0.00408    0.00448   -0.00069
 44 Cu   -0.00074    0.00785    0.00191
 45 Cu   -0.00178    0.00192    0.02086
 46 Cu   -0.00203   -0.00608    0.00728
 47 Cu   -0.00238   -0.00133    0.01641
 48 H    -0.06250    0.01166    0.02190
 49 H     0.07004    0.02605   -0.06350
 50 H    -0.07727    0.14638   -0.21493
 51 H    -0.07266   -0.05297   -0.12956
 52 H     0.27509   -0.09794    0.72394
 53 H     0.02381   -0.00498   -0.01093
 54 H    -0.02009    0.00056   -0.01775
 55 H    -0.11313    0.10095   -0.19611
 56 H     0.14601   -0.35527    0.09758
 57 H    -0.00638   -0.00989   -0.00036
 58 H     0.00552   -0.02292   -0.00480
 59 H     0.02030    0.03505    0.00492
 60 H     0.00819   -0.02370   -0.01018
 61 H     0.02532    0.05356   -0.02679
 62 H     0.01667    0.04174   -0.00661
 63 H    -0.00978   -0.00253   -0.11946
 64 H     0.00737   -0.01561   -0.00102
 65 O    -0.08359   -0.00523    0.00242
 66 O    -0.02076   -0.11272   -0.07123
 67 O     0.00859    0.02737    0.00647
 68 O    -0.12213    0.15868   -0.29667
 69 O    -0.01698   -0.01631    0.00760
 70 O     0.01800    0.12263    0.01087
 71 O     0.04692   -0.02389   -0.02679
 72 O    -0.04637    0.04044    0.02699

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.179235    1.481913   14.198447    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.459893    3.702771   14.196830    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744413    1.481203   14.199393    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029049    3.704757   14.202992    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.326675    4.440382   16.305934    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.038732    2.218853   16.315846    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.747424    4.436837   16.320759    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.471916    2.223167   16.317028    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743404    5.925175   14.204060    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.030664    8.153306   14.196800    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.313684    5.927456   14.202303    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.597272    8.156085   14.195121    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.611083    6.669765   16.298416    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.321962    8.898634   16.300764    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.035943    6.668984   16.298486    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311774    1.480189   14.198500    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.601767    3.704941   14.199110    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.186818    4.443194   16.305736    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.608448    2.216938   16.295112    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.175708    5.927892   14.198382    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.459283    8.150847   14.193121    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.750564    8.895704   16.284569    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.464958    6.669862   16.306673    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.181952    8.897798   16.282169    ( 0.0000,  0.0000,  0.0000)
  48 H      0.260088    1.238314   20.067375    ( 0.0000,  0.0000,  0.0000)
  49 H      7.136850    2.103058   19.046882    ( 0.0000,  0.0000,  0.0000)
  50 H      5.798385    2.211718   20.736221    ( 0.0000,  0.0000,  0.0000)
  51 H      2.812475    4.267214   19.843466    ( 0.0000,  0.0000,  0.0000)
  52 H      3.716634    4.084946   18.493386    ( 0.0000,  0.0000,  0.0000)
  53 H      0.654194    3.562188   20.075676    ( 0.0000,  0.0000,  0.0000)
  54 H      0.956756    4.677648   19.011524    ( 0.0000,  0.0000,  0.0000)
  55 H      4.412674    1.392524   20.627539    ( 0.0000,  0.0000,  0.0000)
  56 H      4.306536    3.214645   20.122457    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437296    5.898610   20.782652    ( 0.0000,  0.0000,  0.0000)
  58 H      6.749647    6.654990   20.965910    ( 0.0000,  0.0000,  0.0000)
  59 H      2.807415    8.738607   20.040241    ( 0.0000,  0.0000,  0.0000)
  60 H      4.007840    8.841895   19.017731    ( 0.0000,  0.0000,  0.0000)
  61 H      0.637519    7.878134   20.423453    ( 0.0000,  0.0000,  0.0000)
  62 H      0.986190    8.506954   18.964499    ( 0.0000,  0.0000,  0.0000)
  63 H      4.715610    5.700562   20.342955    ( 0.0000,  0.0000,  0.0000)
  64 H      4.608739    7.262756   20.541067    ( 0.0000,  0.0000,  0.0000)
  65 O      7.421932    2.111436   20.002200    ( 0.0000,  0.0000,  0.0000)
  66 O      3.795719    4.171964   19.534288    ( 0.0000,  0.0000,  0.0000)
  67 O      1.108927    8.714222   19.930282    ( 0.0000,  0.0000,  0.0000)
  68 O      4.791809    2.320113   20.851060    ( 0.0000,  0.0000,  0.0000)
  69 O      0.043975    6.764769   21.084760    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830640    8.798964   19.996876    ( 0.0000,  0.0000,  0.0000)
  71 O      1.144761    4.448834   19.965315    ( 0.0000,  0.0000,  0.0000)
  72 O      5.108806    6.451775   20.848993    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:12:32  -4.98   +inf  -266.710907    3             
iter:   2  09:13:35  -6.29  -4.06  -266.710831    3             
iter:   3  09:14:38  -6.54  -4.21  -266.710849    3             
iter:   4  09:15:41  -6.64  -4.24  -266.710812    2             
iter:   5  09:16:44  -6.71  -4.16  -266.710746    2             
iter:   6  09:17:47  -7.37  -4.66  -266.710749    2             
iter:   7  09:18:51  -7.06  -4.74  -266.710772    2             
iter:   8  09:19:54  -8.05  -4.91  -266.710765    2             

Converged after 8 iterations.

Dipole moment: (28.054534, 24.506332, 0.047739) |e|*Ang

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

Kinetic:       -620.904630
Potential:     +465.520666
External:        +0.000000
XC:            -122.008644
Entropy (-ST):   -0.552877
Local:          +10.958282
--------------------------
Free energy:   -266.987203
Extrapolated:  -266.710765

Fermi level: -2.28534

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.53343    0.23070
  0   295     -2.49182    0.22186
  0   296     -2.47200    0.21652
  0   297     -2.32258    0.14801

  1   294     -2.58791    0.23843
  1   295     -2.57210    0.23656
  1   296     -2.52243    0.22865
  1   297     -2.41498    0.19631



Forces in eV/Ang:
  0 Cu    0.00220   -0.00008    0.03953
  1 Cu    0.00142    0.00064    0.04644
  2 Cu   -0.00198   -0.00128    0.04129
  3 Cu    0.00128    0.00313    0.04544
  4 Cu    0.01388   -0.00064   -0.01405
  5 Cu    0.01022   -0.00160   -0.01737
  6 Cu    0.00872    0.00318   -0.01074
  7 Cu    0.00570   -0.00324   -0.00908
  8 Cu   -0.00965   -0.00192   -0.00393
  9 Cu   -0.00600   -0.00111    0.00152
 10 Cu    0.00020   -0.00134    0.00349
 11 Cu    0.00665   -0.00688   -0.00809
 12 Cu   -0.01674   -0.00525    0.01737
 13 Cu   -0.00952    0.00674    0.01721
 14 Cu    0.01209    0.02103   -0.15099
 15 Cu   -0.00962   -0.00469   -0.01031
 16 Cu   -0.00084    0.00077    0.04477
 17 Cu    0.00197    0.00291    0.03769
 18 Cu   -0.00033    0.00104    0.04349
 19 Cu   -0.00105    0.00253    0.04377
 20 Cu    0.00663   -0.01095   -0.01835
 21 Cu    0.00817    0.00022   -0.00140
 22 Cu    0.00257    0.00200   -0.00913
 23 Cu   -0.00232    0.01228   -0.01443
 24 Cu    0.00006    0.00516    0.00531
 25 Cu    0.00325    0.00087    0.00477
 26 Cu   -0.00020   -0.00263    0.00476
 27 Cu   -0.00244   -0.00122    0.01624
 28 Cu   -0.00450    0.00302    0.01849
 29 Cu   -0.01059   -0.00142    0.00991
 30 Cu    0.00068    0.00103    0.04497
 31 Cu   -0.00221   -0.00031    0.04052
 32 Cu    0.00978    0.00378   -0.00342
 33 Cu    0.00256   -0.00098   -0.02724
 34 Cu    0.00299   -0.00154    0.00252
 35 Cu   -0.00790   -0.00071   -0.00434
 36 Cu   -0.01344   -0.00228   -0.00302
 37 Cu   -0.00392    0.00536    0.02225
 38 Cu    0.00202    0.00312    0.04617
 39 Cu   -0.00021    0.00078    0.04610
 40 Cu    0.00246   -0.00500   -0.02188
 41 Cu    0.01399   -0.00860   -0.01860
 42 Cu    0.01182    0.00102   -0.01024
 43 Cu   -0.00546    0.00367   -0.00078
 44 Cu   -0.00091    0.00781    0.00286
 45 Cu   -0.00175    0.00284    0.02449
 46 Cu   -0.00158   -0.00629    0.00882
 47 Cu   -0.00250   -0.00083    0.01886
 48 H    -0.05816    0.00796    0.02110
 49 H     0.07030    0.02716   -0.05657
 50 H    -0.08035    0.15407   -0.21600
 51 H    -0.06878   -0.05385   -0.13321
 52 H     0.27444   -0.09216    0.73079
 53 H     0.02121   -0.00786   -0.01106
 54 H    -0.01879   -0.00012   -0.01641
 55 H    -0.11909    0.09507   -0.19607
 56 H     0.14676   -0.35261    0.09310
 57 H    -0.00514   -0.01016    0.00064
 58 H     0.00312   -0.02179   -0.00536
 59 H     0.01748    0.03149    0.00434
 60 H     0.00855   -0.02317   -0.00552
 61 H     0.02551    0.05592   -0.02733
 62 H     0.01694    0.04259   -0.00535
 63 H    -0.00067    0.01220   -0.11004
 64 H    -0.00368    0.00206   -0.00741
 65 O    -0.08820   -0.00278   -0.00117
 66 O    -0.01690   -0.12282   -0.06883
 67 O     0.00867    0.02427    0.00599
 68 O    -0.11815    0.17038   -0.29590
 69 O    -0.01387   -0.01854    0.00714
 70 O     0.01919    0.12673    0.00670
 71 O     0.04846   -0.02170   -0.02707
 72 O    -0.04405   -0.00323    0.02236

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.179620    1.482284   14.198477    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.459947    3.702828   14.196830    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744587    1.481492   14.199588    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029311    3.704939   14.202822    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.326985    4.440704   16.306016    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.039009    2.219260   16.316359    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.747705    4.437103   16.320038    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.472386    2.223719   16.318027    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743521    5.925474   14.204213    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.030799    8.153501   14.196615    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.313842    5.927665   14.202260    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.597385    8.156497   14.194862    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.611352    6.670246   16.298029    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.322214    8.899055   16.300610    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.036309    6.669401   16.298514    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311762    1.480507   14.198509    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.601912    3.705178   14.199088    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.187000    4.443580   16.305904    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.608750    2.217254   16.294758    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.175918    5.928043   14.198372    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.459300    8.151123   14.192949    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.750820    8.896011   16.284250    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.465100    6.670458   16.306692    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.182235    8.898414   16.282043    ( 0.0000,  0.0000,  0.0000)
  48 H      0.260197    1.238166   20.067414    ( 0.0000,  0.0000,  0.0000)
  49 H      7.138535    2.102788   19.045869    ( 0.0000,  0.0000,  0.0000)
  50 H      5.799338    2.208594   20.735360    ( 0.0000,  0.0000,  0.0000)
  51 H      2.811812    4.265834   19.843235    ( 0.0000,  0.0000,  0.0000)
  52 H      3.715281    4.078392   18.492607    ( 0.0000,  0.0000,  0.0000)
  53 H      0.654376    3.562585   20.075924    ( 0.0000,  0.0000,  0.0000)
  54 H      0.956065    4.678166   19.011706    ( 0.0000,  0.0000,  0.0000)
  55 H      4.414144    1.389689   20.627135    ( 0.0000,  0.0000,  0.0000)
  56 H      4.305571    3.212900   20.122438    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436988    5.898793   20.782863    ( 0.0000,  0.0000,  0.0000)
  58 H      6.749266    6.654218   20.966220    ( 0.0000,  0.0000,  0.0000)
  59 H      2.807538    8.736749   20.040333    ( 0.0000,  0.0000,  0.0000)
  60 H      4.006840    8.837400   19.016701    ( 0.0000,  0.0000,  0.0000)
  61 H      0.637098    7.878033   20.423309    ( 0.0000,  0.0000,  0.0000)
  62 H      0.986005    8.506582   18.964375    ( 0.0000,  0.0000,  0.0000)
  63 H      4.715206    5.697753   20.343058    ( 0.0000,  0.0000,  0.0000)
  64 H      4.608558    7.260019   20.540934    ( 0.0000,  0.0000,  0.0000)
  65 O      7.422449    2.111343   20.001505    ( 0.0000,  0.0000,  0.0000)
  66 O      3.795044    4.169265   19.533500    ( 0.0000,  0.0000,  0.0000)
  67 O      1.108674    8.713849   19.930153    ( 0.0000,  0.0000,  0.0000)
  68 O      4.792776    2.317091   20.850851    ( 0.0000,  0.0000,  0.0000)
  69 O      0.043365    6.764886   21.084813    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830708    8.795153   19.995980    ( 0.0000,  0.0000,  0.0000)
  71 O      1.144688    4.449296   19.965292    ( 0.0000,  0.0000,  0.0000)
  72 O      5.108819    6.450108   20.849265    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:24:05  -4.82   +inf  -266.710046    2             
iter:   2  09:25:08  -5.95  -3.89  -266.710026    2             
iter:   3  09:26:11  -6.65  -3.98  -266.709832    2             
iter:   4  09:27:15  -5.69  -4.15  -266.709907    2             
iter:   5  09:28:18  -6.57  -4.25  -266.709770    2             
iter:   6  09:29:21  -6.87  -4.59  -266.709736    2             
iter:   7  09:30:24  -6.40  -4.71  -266.709741    2             
iter:   8  09:31:27  -7.71  -4.88  -266.709734    2             

Converged after 8 iterations.

Dipole moment: (28.083910, 24.767457, 0.047654) |e|*Ang

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

Kinetic:       -620.854418
Potential:     +465.472664
External:        +0.000000
XC:            -122.009462
Entropy (-ST):   -0.552893
Local:          +10.957929
--------------------------
Free energy:   -266.986181
Extrapolated:  -266.709734

Fermi level: -2.28570

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.53382    0.23070
  0   295     -2.49218    0.22186
  0   296     -2.47243    0.21654
  0   297     -2.32295    0.14802

  1   294     -2.58830    0.23843
  1   295     -2.57231    0.23654
  1   296     -2.52287    0.22866
  1   297     -2.41517    0.19624



Forces in eV/Ang:
  0 Cu    0.00207   -0.00030    0.04045
  1 Cu    0.00205    0.00073    0.04695
  2 Cu   -0.00335   -0.00187    0.04125
  3 Cu    0.00029    0.00355    0.04577
  4 Cu    0.01349   -0.00114   -0.01348
  5 Cu    0.01087   -0.00111   -0.01780
  6 Cu    0.00838    0.00207   -0.01241
  7 Cu    0.00523   -0.00294   -0.00954
  8 Cu   -0.00966   -0.00213   -0.00492
  9 Cu   -0.00411   -0.00035    0.00048
 10 Cu   -0.00023   -0.00121    0.00095
 11 Cu    0.00434   -0.00680   -0.00811
 12 Cu   -0.01607   -0.00449    0.01651
 13 Cu   -0.00867    0.00717    0.01317
 14 Cu    0.01235    0.02233   -0.14992
 15 Cu   -0.01117   -0.00505   -0.01612
 16 Cu    0.00007    0.00097    0.04369
 17 Cu    0.00229    0.00318    0.03632
 18 Cu   -0.00096    0.00134    0.04277
 19 Cu   -0.00015    0.00281    0.04379
 20 Cu    0.00632   -0.01016   -0.02084
 21 Cu    0.00678    0.00097   -0.00174
 22 Cu    0.00327    0.00284   -0.01177
 23 Cu   -0.00264    0.01183   -0.01647
 24 Cu   -0.00169    0.00509    0.00421
 25 Cu    0.00155    0.00106    0.00489
 26 Cu    0.00035   -0.00325    0.00485
 27 Cu   -0.00263   -0.00226    0.01804
 28 Cu   -0.00408    0.00274    0.01699
 29 Cu   -0.01063   -0.00271    0.00772
 30 Cu    0.00215    0.00043    0.04498
 31 Cu   -0.00186   -0.00079    0.03947
 32 Cu    0.00996    0.00412   -0.00555
 33 Cu    0.00360   -0.00165   -0.02879
 34 Cu    0.00296   -0.00147    0.00144
 35 Cu   -0.00758   -0.00139   -0.00426
 36 Cu   -0.01426   -0.00176   -0.00452
 37 Cu   -0.00399    0.00650    0.02297
 38 Cu    0.00174    0.00335    0.04499
 39 Cu   -0.00145    0.00072    0.04605
 40 Cu    0.00319   -0.00467   -0.02412
 41 Cu    0.01374   -0.00858   -0.01868
 42 Cu    0.01284    0.00147   -0.01039
 43 Cu   -0.00384    0.00413   -0.00104
 44 Cu    0.00083    0.00736    0.00166
 45 Cu   -0.00220    0.00238    0.02290
 46 Cu   -0.00161   -0.00791    0.00584
 47 Cu   -0.00285   -0.00182    0.01747
 48 H    -0.05501    0.00543    0.02036
 49 H     0.06893    0.02803   -0.05779
 50 H    -0.08152    0.15946   -0.21704
 51 H    -0.06478   -0.05466   -0.13681
 52 H     0.27398   -0.08725    0.73719
 53 H     0.01987   -0.00861   -0.01155
 54 H    -0.01891    0.00071   -0.01921
 55 H    -0.12329    0.09144   -0.19619
 56 H     0.14874   -0.35189    0.08970
 57 H    -0.00454   -0.00880    0.00189
 58 H    -0.00238   -0.02063   -0.00621
 59 H     0.01606    0.02872    0.00387
 60 H     0.01022   -0.02372   -0.00830
 61 H     0.02402    0.05528   -0.02679
 62 H     0.01674    0.04253   -0.00527
 63 H     0.02075    0.04867   -0.08511
 64 H    -0.01681    0.02404   -0.01505
 65 O    -0.08716   -0.00137    0.00433
 66 O    -0.01721   -0.13431   -0.06476
 67 O     0.01088    0.02684    0.00650
 68 O    -0.11914    0.17876   -0.29617
 69 O    -0.00783   -0.02235    0.00781
 70 O     0.01788    0.12637    0.01383
 71 O     0.05052   -0.02387   -0.02251
 72 O    -0.05480   -0.07116    0.00199

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.180053    1.482771   14.198503    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.460120    3.702999   14.196794    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744760    1.481931   14.199826    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029490    3.705198   14.202660    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.327281    4.441108   16.305990    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.039362    2.219858   16.316803    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.748007    4.437422   16.319655    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.472898    2.224508   16.319106    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743660    5.925708   14.204326    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.030915    8.153779   14.196378    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.313982    5.927894   14.202248    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.597565    8.156881   14.194547    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.611677    6.670834   16.297696    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.322510    8.899581   16.300431    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.036612    6.669848   16.298409    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311785    1.480900   14.198480    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.602088    3.705459   14.199052    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.187223    4.444066   16.305966    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.609116    2.217754   16.294443    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.176185    5.928231   14.198366    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.459415    8.151480   14.192699    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.751102    8.896424   16.283910    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.465329    6.671087   16.306540    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.182603    8.899165   16.281923    ( 0.0000,  0.0000,  0.0000)
  48 H      0.260589    1.237869   20.067320    ( 0.0000,  0.0000,  0.0000)
  49 H      7.140599    2.102564   19.044777    ( 0.0000,  0.0000,  0.0000)
  50 H      5.800173    2.205491   20.734344    ( 0.0000,  0.0000,  0.0000)
  51 H      2.811344    4.264047   19.842631    ( 0.0000,  0.0000,  0.0000)
  52 H      3.713744    4.070051   18.491471    ( 0.0000,  0.0000,  0.0000)
  53 H      0.654366    3.562955   20.076166    ( 0.0000,  0.0000,  0.0000)
  54 H      0.955253    4.678793   19.011958    ( 0.0000,  0.0000,  0.0000)
  55 H      4.415703    1.386327   20.626951    ( 0.0000,  0.0000,  0.0000)
  56 H      4.304339    3.210992   20.122179    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436634    5.898977   20.783281    ( 0.0000,  0.0000,  0.0000)
  58 H      6.748738    6.653332   20.966553    ( 0.0000,  0.0000,  0.0000)
  59 H      2.807613    8.734188   20.040360    ( 0.0000,  0.0000,  0.0000)
  60 H      4.005658    8.831846   19.015496    ( 0.0000,  0.0000,  0.0000)
  61 H      0.636534    7.878010   20.423139    ( 0.0000,  0.0000,  0.0000)
  62 H      0.985753    8.506146   18.964291    ( 0.0000,  0.0000,  0.0000)
  63 H      4.715039    5.694832   20.343390    ( 0.0000,  0.0000,  0.0000)
  64 H      4.608095    7.257161   20.540669    ( 0.0000,  0.0000,  0.0000)
  65 O      7.423070    2.111179   20.000738    ( 0.0000,  0.0000,  0.0000)
  66 O      3.794538    4.165799   19.532512    ( 0.0000,  0.0000,  0.0000)
  67 O      1.108449    8.713303   19.930058    ( 0.0000,  0.0000,  0.0000)
  68 O      4.793773    2.313950   20.850762    ( 0.0000,  0.0000,  0.0000)
  69 O      0.042709    6.764999   21.084764    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830698    8.791208   19.994975    ( 0.0000,  0.0000,  0.0000)
  71 O      1.144581    4.449760   19.965356    ( 0.0000,  0.0000,  0.0000)
  72 O      5.108745    6.446805   20.849324    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:34:34  -4.58   +inf  -266.710666    3             
iter:   2  09:35:37  -5.29  -3.59  -266.709572    2             
iter:   3  09:36:40  -6.09  -3.66  -266.708809    2             
iter:   4  09:37:43  -4.91  -4.10  -266.709227    3             
iter:   5  09:38:46  -6.01  -4.16  -266.708583    2             
iter:   6  09:39:49  -5.85  -4.32  -266.708473    2             
iter:   7  09:40:52  -6.83  -4.65  -266.708497    2             
iter:   8  09:41:56  -7.33  -4.81  -266.708518    2             
iter:   9  09:42:59  -8.12  -4.81  -266.708504    2             

Converged after 9 iterations.

Dipole moment: (28.113927, 25.036171, 0.045954) |e|*Ang

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

Kinetic:       -620.953414
Potential:     +465.558741
External:        +0.000000
XC:            -121.995568
Entropy (-ST):   -0.552844
Local:          +10.958159
--------------------------
Free energy:   -266.984926
Extrapolated:  -266.708504

Fermi level: -2.28689

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.53490    0.23068
  0   295     -2.49335    0.22185
  0   296     -2.47365    0.21654
  0   297     -2.32412    0.14801

  1   294     -2.58953    0.23844
  1   295     -2.57340    0.23652
  1   296     -2.52407    0.22866
  1   297     -2.41630    0.19621



Forces in eV/Ang:
  0 Cu    0.00190   -0.00007    0.03952
  1 Cu    0.00115   -0.00037    0.04627
  2 Cu   -0.00168   -0.00123    0.04108
  3 Cu    0.00125    0.00212    0.04541
  4 Cu    0.01368   -0.00131   -0.01417
  5 Cu    0.01081   -0.00128   -0.01794
  6 Cu    0.00895    0.00303   -0.01156
  7 Cu    0.00519   -0.00298   -0.00948
  8 Cu   -0.01080   -0.00385   -0.00415
  9 Cu   -0.00581    0.00019    0.00218
 10 Cu   -0.00040   -0.00247    0.00238
 11 Cu    0.00607   -0.00638   -0.00663
 12 Cu   -0.01711   -0.00423    0.01633
 13 Cu   -0.01050    0.00649    0.01432
 14 Cu    0.01153    0.02226   -0.14425
 15 Cu   -0.01046   -0.00593   -0.01551
 16 Cu   -0.00083    0.00093    0.04446
 17 Cu    0.00222    0.00374    0.03741
 18 Cu   -0.00058    0.00119    0.04371
 19 Cu   -0.00133    0.00324    0.04346
 20 Cu    0.00658   -0.01032   -0.01934
 21 Cu    0.00778    0.00142   -0.00153
 22 Cu    0.00314    0.00278   -0.00902
 23 Cu   -0.00235    0.01243   -0.01617
 24 Cu    0.00016    0.00521    0.00636
 25 Cu    0.00295    0.00152    0.00483
 26 Cu    0.00012   -0.00335    0.00671
 27 Cu   -0.00263   -0.00184    0.01707
 28 Cu   -0.00498    0.00182    0.01761
 29 Cu   -0.01153   -0.00115    0.00885
 30 Cu    0.00064    0.00107    0.04465
 31 Cu   -0.00193   -0.00125    0.04032
 32 Cu    0.01049    0.00440   -0.00391
 33 Cu    0.00321   -0.00105   -0.02788
 34 Cu    0.00392   -0.00321    0.00226
 35 Cu   -0.00775   -0.00010   -0.00516
 36 Cu   -0.01207   -0.00191   -0.00366
 37 Cu   -0.00398    0.00571    0.02401
 38 Cu    0.00223    0.00325    0.04601
 39 Cu   -0.00020    0.00151    0.04602
 40 Cu    0.00321   -0.00449   -0.02300
 41 Cu    0.01375   -0.00827   -0.01927
 42 Cu    0.01233    0.00185   -0.01025
 43 Cu   -0.00586    0.00467   -0.00110
 44 Cu   -0.00048    0.00719    0.00355
 45 Cu   -0.00190    0.00288    0.02544
 46 Cu   -0.00092   -0.00742    0.00811
 47 Cu   -0.00247   -0.00313    0.01796
 48 H    -0.05463    0.00714    0.01973
 49 H     0.06610    0.02862   -0.06074
 50 H    -0.07972    0.16431   -0.21735
 51 H    -0.06087   -0.05614   -0.13897
 52 H     0.27500   -0.08012    0.74991
 53 H     0.02028   -0.00743   -0.01219
 54 H    -0.01812    0.00072   -0.01917
 55 H    -0.12352    0.09937   -0.19435
 56 H     0.14981   -0.35011    0.08552
 57 H    -0.00234   -0.01089    0.00163
 58 H    -0.00411   -0.02039   -0.00691
 59 H     0.01406    0.02751    0.00397
 60 H     0.01282   -0.02237   -0.01091
 61 H     0.02181    0.05188   -0.02506
 62 H     0.01651    0.04229   -0.00588
 63 H     0.01701    0.03645   -0.09397
 64 H    -0.00518    0.00557   -0.00707
 65 O    -0.08188   -0.00436    0.01067
 66 O    -0.02267   -0.15072   -0.07493
 67 O     0.01423    0.03191    0.00489
 68 O    -0.12535    0.17168   -0.29809
 69 O    -0.00978   -0.02187    0.01023
 70 O     0.01933    0.11843    0.02047
 71 O     0.05110   -0.02789   -0.02251
 72 O    -0.06388   -0.03695    0.00377

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.180525    1.483365   14.198557    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.460388    3.703332   14.196760    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744921    1.482528   14.200158    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029606    3.705565   14.202543    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.327517    4.441636   16.305812    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.039757    2.220687   16.317196    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.748297    4.437781   16.319903    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473481    2.225610   16.320351    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743831    5.925866   14.204405    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031058    8.154168   14.196131    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.314136    5.928167   14.202264    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.597822    8.157229   14.194215    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.612060    6.671580   16.297406    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.322835    8.900220   16.300227    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.036801    6.670384   16.298150    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311872    1.481342   14.198429    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.602287    3.705825   14.198964    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.187516    4.444691   16.305884    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.609558    2.218468   16.294196    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.176465    5.928486   14.198353    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.459619    8.151942   14.192392    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.751418    8.896995   16.283602    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.465667    6.671785   16.306206    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.183086    8.900065   16.281814    ( 0.0000,  0.0000,  0.0000)
  48 H      0.261336    1.237435   20.067048    ( 0.0000,  0.0000,  0.0000)
  49 H      7.143078    2.102415   19.043479    ( 0.0000,  0.0000,  0.0000)
  50 H      5.800865    2.202620   20.733190    ( 0.0000,  0.0000,  0.0000)
  51 H      2.811249    4.261747   19.841444    ( 0.0000,  0.0000,  0.0000)
  52 H      3.712122    4.059405   18.489904    ( 0.0000,  0.0000,  0.0000)
  53 H      0.654108    3.563296   20.076384    ( 0.0000,  0.0000,  0.0000)
  54 H      0.954301    4.679545   19.012315    ( 0.0000,  0.0000,  0.0000)
  55 H      4.417326    1.382605   20.627135    ( 0.0000,  0.0000,  0.0000)
  56 H      4.302755    3.209050   20.121560    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436274    5.899088   20.783980    ( 0.0000,  0.0000,  0.0000)
  58 H      6.747979    6.652313   20.966887    ( 0.0000,  0.0000,  0.0000)
  59 H      2.807576    8.730789   20.040309    ( 0.0000,  0.0000,  0.0000)
  60 H      4.004318    8.825048   19.014010    ( 0.0000,  0.0000,  0.0000)
  61 H      0.635743    7.877982   20.422988    ( 0.0000,  0.0000,  0.0000)
  62 H      0.985410    8.505613   18.964242    ( 0.0000,  0.0000,  0.0000)
  63 H      4.715035    5.691497   20.343713    ( 0.0000,  0.0000,  0.0000)
  64 H      4.607572    7.253740   20.540457    ( 0.0000,  0.0000,  0.0000)
  65 O      7.423947    2.110841   20.000045    ( 0.0000,  0.0000,  0.0000)
  66 O      3.794157    4.161028   19.531037    ( 0.0000,  0.0000,  0.0000)
  67 O      1.108349    8.712671   19.929960    ( 0.0000,  0.0000,  0.0000)
  68 O      4.794622    2.310510   20.850907    ( 0.0000,  0.0000,  0.0000)
  69 O      0.041945    6.765108   21.084651    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830623    8.787017   19.994018    ( 0.0000,  0.0000,  0.0000)
  71 O      1.144423    4.450095   19.965543    ( 0.0000,  0.0000,  0.0000)
  72 O      5.108327    6.442411   20.849166    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:46:07  -4.45   +inf  -266.707872    3             
iter:   2  09:47:10  -5.72  -3.82  -266.707415    2             
iter:   3  09:48:13  -6.30  -3.86  -266.707312    2             
iter:   4  09:49:16  -5.14  -3.98  -266.707484    3             
iter:   5  09:50:19  -6.18  -4.08  -266.707064    2             
iter:   6  09:51:23  -6.06  -4.33  -266.706964    2             
iter:   7  09:52:26  -6.08  -4.53  -266.707028    2             
iter:   8  09:53:29  -7.40  -4.62  -266.707018    2             

Converged after 8 iterations.

Dipole moment: (28.148387, 25.316069, 0.043528) |e|*Ang

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

Kinetic:       -620.882432
Potential:     +465.494846
External:        +0.000000
XC:            -122.000092
Entropy (-ST):   -0.552823
Local:          +10.957073
--------------------------
Free energy:   -266.983429
Extrapolated:  -266.707018

Fermi level: -2.28812

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.53610    0.23068
  0   295     -2.49455    0.22185
  0   296     -2.47493    0.21656
  0   297     -2.32537    0.14801

  1   294     -2.59081    0.23844
  1   295     -2.57442    0.23650
  1   296     -2.52541    0.22868
  1   297     -2.41758    0.19623



Forces in eV/Ang:
  0 Cu    0.00237   -0.00044    0.04241
  1 Cu    0.00213    0.00014    0.04905
  2 Cu   -0.00373   -0.00210    0.04350
  3 Cu    0.00046    0.00298    0.04769
  4 Cu    0.01395   -0.00168   -0.01171
  5 Cu    0.01166   -0.00052   -0.01657
  6 Cu    0.00866    0.00205   -0.01174
  7 Cu    0.00528   -0.00254   -0.00827
  8 Cu   -0.01142   -0.00399   -0.00255
  9 Cu   -0.00457   -0.00018    0.00392
 10 Cu   -0.00043   -0.00304    0.00108
 11 Cu    0.00440   -0.00705   -0.00487
 12 Cu   -0.01528   -0.00356    0.01853
 13 Cu   -0.00941    0.00563    0.01242
 14 Cu    0.01229    0.02430   -0.14548
 15 Cu   -0.01264   -0.00812   -0.02104
 16 Cu    0.00001    0.00119    0.04609
 17 Cu    0.00201    0.00384    0.03892
 18 Cu   -0.00077    0.00140    0.04410
 19 Cu    0.00015    0.00354    0.04623
 20 Cu    0.00654   -0.00993   -0.02052
 21 Cu    0.00720    0.00260   -0.00044
 22 Cu    0.00328    0.00441   -0.01071
 23 Cu   -0.00256    0.01290   -0.01627
 24 Cu   -0.00149    0.00479    0.00631
 25 Cu    0.00158    0.00222    0.00493
 26 Cu    0.00028   -0.00304    0.00835
 27 Cu   -0.00346   -0.00349    0.02137
 28 Cu   -0.00418    0.00255    0.01783
 29 Cu   -0.00999   -0.00259    0.00889
 30 Cu    0.00223    0.00018    0.04732
 31 Cu   -0.00213   -0.00145    0.04128
 32 Cu    0.01000    0.00456   -0.00445
 33 Cu    0.00361   -0.00151   -0.02760
 34 Cu    0.00414   -0.00252    0.00356
 35 Cu   -0.00754   -0.00186   -0.00322
 36 Cu   -0.01414   -0.00180   -0.00184
 37 Cu   -0.00413    0.00588    0.02705
 38 Cu    0.00158    0.00361    0.04725
 39 Cu   -0.00150    0.00137    0.04828
 40 Cu    0.00323   -0.00475   -0.02385
 41 Cu    0.01421   -0.00883   -0.01770
 42 Cu    0.01314    0.00289   -0.00875
 43 Cu   -0.00459    0.00524   -0.00069
 44 Cu    0.00083    0.00665    0.00447
 45 Cu   -0.00257    0.00355    0.02671
 46 Cu   -0.00188   -0.00887    0.00735
 47 Cu   -0.00324   -0.00307    0.01821
 48 H    -0.05454    0.00889    0.01972
 49 H     0.06611    0.02916   -0.05559
 50 H    -0.08026    0.16567   -0.21598
 51 H    -0.06242   -0.05847   -0.13813
 52 H     0.27675   -0.07410    0.76140
 53 H     0.02076   -0.00728   -0.01245
 54 H    -0.01733    0.00019   -0.01522
 55 H    -0.12225    0.10743   -0.19298
 56 H     0.15043   -0.35204    0.08252
 57 H    -0.00050   -0.01336    0.00072
 58 H    -0.00086   -0.02141   -0.00736
 59 H     0.01411    0.02797    0.00476
 60 H     0.01398   -0.02150   -0.00255
 61 H     0.02078    0.04906   -0.02392
 62 H     0.01626    0.04192   -0.00707
 63 H    -0.00038   -0.00219   -0.12138
 64 H     0.00901   -0.02121    0.00246
 65 O    -0.08107   -0.00553    0.00631
 66 O    -0.02533   -0.15688   -0.08866
 67 O     0.01545    0.03438    0.00398
 68 O    -0.12698    0.16696   -0.30168
 69 O    -0.01859   -0.02023    0.01216
 70 O     0.02130    0.11265    0.01510
 71 O     0.05266   -0.02857   -0.02798
 72 O    -0.05958    0.02694    0.02279

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.181035    1.484089   14.198719    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.460794    3.703847   14.196794    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.745057    1.483298   14.200569    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029597    3.706038   14.202531    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.327720    4.442349   16.305512    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.040229    2.221765   16.317489    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.748577    4.438220   16.320918    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.474085    2.227055   16.321700    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.744030    5.925940   14.204465    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031186    8.154677   14.195867    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.314260    5.928523   14.202304    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.598175    8.157554   14.193922    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.612468    6.672482   16.297301    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.323211    8.901022   16.299994    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.036895    6.671002   16.297704    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.312027    1.481864   14.198404    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.602502    3.706237   14.198858    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.187768    4.445506   16.305643    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.610073    2.219439   16.294113    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.176786    5.928848   14.198331    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.459964    8.152518   14.192034    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.751750    8.897789   16.283358    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.466073    6.672547   16.305605    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.183676    8.901170   16.281719    ( 0.0000,  0.0000,  0.0000)
  48 H      0.262467    1.236909   20.066591    ( 0.0000,  0.0000,  0.0000)
  49 H      7.146065    2.102368   19.042063    ( 0.0000,  0.0000,  0.0000)
  50 H      5.801317    2.200142   20.731988    ( 0.0000,  0.0000,  0.0000)
  51 H      2.811561    4.258825   19.839527    ( 0.0000,  0.0000,  0.0000)
  52 H      3.710660    4.045875   18.487761    ( 0.0000,  0.0000,  0.0000)
  53 H      0.653561    3.563574   20.076569    ( 0.0000,  0.0000,  0.0000)
  54 H      0.953184    4.680410   19.012947    ( 0.0000,  0.0000,  0.0000)
  55 H      4.419012    1.378822   20.627826    ( 0.0000,  0.0000,  0.0000)
  56 H      4.300742    3.207147   20.120509    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435948    5.899027   20.785011    ( 0.0000,  0.0000,  0.0000)
  58 H      6.747033    6.651112   20.967195    ( 0.0000,  0.0000,  0.0000)
  59 H      2.807411    8.726536   20.040203    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002840    8.816893   19.012477    ( 0.0000,  0.0000,  0.0000)
  61 H      0.634670    7.877849   20.422900    ( 0.0000,  0.0000,  0.0000)
  62 H      0.984951    8.504948   18.964204    ( 0.0000,  0.0000,  0.0000)
  63 H      4.714685    5.686623   20.343144    ( 0.0000,  0.0000,  0.0000)
  64 H      4.607385    7.248963   20.540603    ( 0.0000,  0.0000,  0.0000)
  65 O      7.425101    2.110266   19.999291    ( 0.0000,  0.0000,  0.0000)
  66 O      3.793906    4.154714   19.528622    ( 0.0000,  0.0000,  0.0000)
  67 O      1.108426    8.712008   19.929820    ( 0.0000,  0.0000,  0.0000)
  68 O      4.795226    2.306617   20.851408    ( 0.0000,  0.0000,  0.0000)
  69 O      0.040802    6.765245   21.084514    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830541    8.782561   19.992958    ( 0.0000,  0.0000,  0.0000)
  71 O      1.144240    4.450243   19.965702    ( 0.0000,  0.0000,  0.0000)
  72 O      5.107605    6.438693   20.849288    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:00:56  -4.20   +inf  -266.708683    3             
iter:   2  10:01:59  -5.18  -3.53  -266.707397    3             
iter:   3  10:03:02  -5.84  -3.60  -266.706079    2             
iter:   4  10:04:05  -4.79  -3.86  -266.705926    3             
iter:   5  10:05:09  -6.05  -3.94  -266.705513    3             
iter:   6  10:06:12  -5.76  -4.18  -266.705202    2             
iter:   7  10:07:15  -5.57  -4.34  -266.705386    1             
iter:   8  10:08:18  -7.19  -4.49  -266.705327    2             
iter:   9  10:09:22  -6.77  -4.55  -266.705276    2             
iter:  10  10:10:25  -6.37  -4.52  -266.705200    2             
iter:  11  10:11:28  -7.68  -4.88  -266.705204    2             

Converged after 11 iterations.

Dipole moment: (28.210621, 25.592297, 0.041819) |e|*Ang

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

Kinetic:       -620.868565
Potential:     +465.480208
External:        +0.000000
XC:            -122.000669
Entropy (-ST):   -0.552807
Local:          +10.960226
--------------------------
Free energy:   -266.981608
Extrapolated:  -266.705204

Fermi level: -2.28998

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.53789    0.23067
  0   295     -2.49642    0.22185
  0   296     -2.47688    0.21659
  0   297     -2.32723    0.14802

  1   294     -2.59275    0.23845
  1   295     -2.57606    0.23647
  1   296     -2.52730    0.22869
  1   297     -2.41918    0.19612



Forces in eV/Ang:
  0 Cu    0.00212   -0.00006    0.04047
  1 Cu    0.00146    0.00012    0.04729
  2 Cu   -0.00248   -0.00142    0.04180
  3 Cu    0.00100    0.00276    0.04624
  4 Cu    0.01395   -0.00114   -0.01316
  5 Cu    0.01175    0.00063   -0.01735
  6 Cu    0.00887    0.00359   -0.01179
  7 Cu    0.00488   -0.00137   -0.00871
  8 Cu   -0.01221   -0.00480   -0.00352
  9 Cu   -0.00716   -0.00029    0.00336
 10 Cu   -0.00006   -0.00428   -0.00036
 11 Cu    0.00730   -0.00666   -0.00602
 12 Cu   -0.01490   -0.00303    0.01662
 13 Cu   -0.01086    0.00481    0.01211
 14 Cu    0.01168    0.02390   -0.14941
 15 Cu   -0.01191   -0.00931   -0.02214
 16 Cu   -0.00054    0.00108    0.04498
 17 Cu    0.00208    0.00331    0.03777
 18 Cu   -0.00063    0.00124    0.04372
 19 Cu   -0.00074    0.00288    0.04426
 20 Cu    0.00667   -0.01034   -0.02032
 21 Cu    0.00779    0.00210   -0.00163
 22 Cu    0.00337    0.00370   -0.00980
 23 Cu   -0.00225    0.01410   -0.01718
 24 Cu    0.00048    0.00490    0.00714
 25 Cu    0.00335    0.00232    0.00335
 26 Cu   -0.00026   -0.00173    0.00945
 27 Cu   -0.00371   -0.00296    0.01705
 28 Cu   -0.00429    0.00197    0.01553
 29 Cu   -0.00897    0.00003    0.00816
 30 Cu    0.00122    0.00082    0.04541
 31 Cu   -0.00201   -0.00106    0.04060
 32 Cu    0.01082    0.00583   -0.00362
 33 Cu    0.00380   -0.00034   -0.02776
 34 Cu    0.00469   -0.00311    0.00314
 35 Cu   -0.00781   -0.00050   -0.00555
 36 Cu   -0.01269   -0.00186   -0.00287
 37 Cu   -0.00438    0.00474    0.02468
 38 Cu    0.00199    0.00341    0.04640
 39 Cu   -0.00069    0.00098    0.04665
 40 Cu    0.00369   -0.00489   -0.02440
 41 Cu    0.01430   -0.00913   -0.01929
 42 Cu    0.01294    0.00240   -0.01031
 43 Cu   -0.00659    0.00517   -0.00232
 44 Cu   -0.00080    0.00643    0.00516
 45 Cu   -0.00185    0.00369    0.02556
 46 Cu   -0.00231   -0.00714    0.00802
 47 Cu   -0.00380   -0.00410    0.01611
 48 H    -0.05372    0.00879    0.02086
 49 H     0.06341    0.02885   -0.04896
 50 H    -0.08240    0.16477   -0.21100
 51 H    -0.06834   -0.06045   -0.13480
 52 H     0.27867   -0.05927    0.76340
 53 H     0.02259   -0.00867   -0.01241
 54 H    -0.01678    0.00046   -0.01844
 55 H    -0.12576    0.10493   -0.19549
 56 H     0.14973   -0.35692    0.08133
 57 H    -0.00203   -0.00783    0.00165
 58 H    -0.00194   -0.02149   -0.00853
 59 H     0.02061    0.03272    0.00570
 60 H     0.01711   -0.01286    0.00431
 61 H     0.02381    0.05122   -0.02525
 62 H     0.01705    0.04224   -0.00821
 63 H     0.02159    0.04082   -0.09727
 64 H    -0.01605    0.01689   -0.01221
 65 O    -0.08261   -0.00195    0.00324
 66 O    -0.02734   -0.15977   -0.09120
 67 O     0.01153    0.02794    0.00667
 68 O    -0.12034    0.18421   -0.30437
 69 O    -0.01505   -0.02687    0.01164
 70 O     0.01347    0.10463    0.01338
 71 O     0.05780   -0.03063   -0.02340
 72 O    -0.05726   -0.06403    0.01071

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.181580    1.484955   14.199006    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.461246    3.704583   14.196916    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.745166    1.484232   14.201033    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029549    3.706653   14.202605    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.327870    4.443336   16.304986    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.040721    2.223131   16.317703    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.748802    4.438694   16.322780    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.474748    2.228937   16.323266    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.744264    5.925952   14.204504    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031375    8.155340   14.195608    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.314415    5.929002   14.202298    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.598620    8.157918   14.193730    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.612867    6.673628   16.297256    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.323632    8.902015   16.299642    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.036901    6.671848   16.296993    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.312268    1.482467   14.198416    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.602696    3.706755   14.198619    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.187933    4.446588   16.305099    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.610652    2.220685   16.294132    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.177064    5.929358   14.198214    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.460411    8.153237   14.191626    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752119    8.898883   16.283141    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.466502    6.673491   16.304674    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.184368    8.902521   16.281560    ( 0.0000,  0.0000,  0.0000)
  48 H      0.264006    1.236294   20.065999    ( 0.0000,  0.0000,  0.0000)
  49 H      7.149608    2.102433   19.040676    ( 0.0000,  0.0000,  0.0000)
  50 H      5.801318    2.198218   20.730967    ( 0.0000,  0.0000,  0.0000)
  51 H      2.812152    4.255119   19.836712    ( 0.0000,  0.0000,  0.0000)
  52 H      3.709859    4.028812   18.484527    ( 0.0000,  0.0000,  0.0000)
  53 H      0.652750    3.563692   20.076726    ( 0.0000,  0.0000,  0.0000)
  54 H      0.951839    4.681403   19.013790    ( 0.0000,  0.0000,  0.0000)
  55 H      4.420559    1.375026   20.629035    ( 0.0000,  0.0000,  0.0000)
  56 H      4.298184    3.205225   20.119026    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435600    5.898919   20.786510    ( 0.0000,  0.0000,  0.0000)
  58 H      6.745814    6.649689   20.967410    ( 0.0000,  0.0000,  0.0000)
  59 H      2.807352    8.721601   20.040087    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001341    8.807527   19.011135    ( 0.0000,  0.0000,  0.0000)
  61 H      0.633400    7.877672   20.422834    ( 0.0000,  0.0000,  0.0000)
  62 H      0.984385    8.504131   18.964133    ( 0.0000,  0.0000,  0.0000)
  63 H      4.714673    5.681570   20.342264    ( 0.0000,  0.0000,  0.0000)
  64 H      4.606687    7.244037   20.540682    ( 0.0000,  0.0000,  0.0000)
  65 O      7.426442    2.109549   19.998326    ( 0.0000,  0.0000,  0.0000)
  66 O      3.793807    4.146652   19.525067    ( 0.0000,  0.0000,  0.0000)
  67 O      1.108568    8.711076   19.929735    ( 0.0000,  0.0000,  0.0000)
  68 O      4.795741    2.302889   20.852467    ( 0.0000,  0.0000,  0.0000)
  69 O      0.039304    6.765174   21.084325    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830167    8.777766   19.991770    ( 0.0000,  0.0000,  0.0000)
  71 O      1.144216    4.450038   19.966004    ( 0.0000,  0.0000,  0.0000)
  72 O      5.106540    6.432623   20.849265    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:14:15  -4.11   +inf  -266.705186    3             
iter:   2  10:15:18  -5.20  -3.53  -266.704237    3             
iter:   3  10:16:21  -5.88  -3.62  -266.703851    2             
iter:   4  10:17:24  -5.55  -3.78  -266.703417    3             
iter:   5  10:18:28  -5.87  -3.88  -266.703071    3             
iter:   6  10:19:31  -6.24  -4.06  -266.703051    2             
iter:   7  10:20:34  -6.12  -4.32  -266.703184    2             
iter:   8  10:21:37  -7.02  -4.34  -266.703135    2             
iter:   9  10:22:41  -6.52  -4.43  -266.703055    2             
iter:  10  10:23:44  -7.66  -4.69  -266.703071    2             

Converged after 10 iterations.

Dipole moment: (28.296355, 25.855140, 0.038560) |e|*Ang

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

Kinetic:       -620.816734
Potential:     +465.443904
External:        +0.000000
XC:            -122.013579
Entropy (-ST):   -0.552759
Local:          +10.959717
--------------------------
Free energy:   -266.979450
Extrapolated:  -266.703071

Fermi level: -2.29235

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.54009    0.23064
  0   295     -2.49875    0.22184
  0   296     -2.47933    0.21661
  0   297     -2.32958    0.14800

  1   294     -2.59521    0.23846
  1   295     -2.57818    0.23644
  1   296     -2.52973    0.22870
  1   297     -2.42142    0.19607



Forces in eV/Ang:
  0 Cu    0.00211    0.00019    0.04052
  1 Cu    0.00138    0.00013    0.04750
  2 Cu   -0.00244   -0.00116    0.04184
  3 Cu    0.00105    0.00274    0.04652
  4 Cu    0.01400   -0.00117   -0.01246
  5 Cu    0.01191    0.00184   -0.01653
  6 Cu    0.00881    0.00383   -0.01131
  7 Cu    0.00477   -0.00037   -0.00766
  8 Cu   -0.01318   -0.00626   -0.00307
  9 Cu   -0.00884   -0.00172    0.00451
 10 Cu    0.00037   -0.00641   -0.00119
 11 Cu    0.00885   -0.00725   -0.00526
 12 Cu   -0.01381   -0.00223    0.01979
 13 Cu   -0.01076    0.00213    0.01353
 14 Cu    0.01233    0.02726   -0.15492
 15 Cu   -0.01302   -0.01387   -0.02474
 16 Cu   -0.00059    0.00107    0.04511
 17 Cu    0.00204    0.00310    0.03789
 18 Cu   -0.00061    0.00115    0.04377
 19 Cu   -0.00071    0.00268    0.04424
 20 Cu    0.00690   -0.00994   -0.01972
 21 Cu    0.00813    0.00231   -0.00172
 22 Cu    0.00340    0.00407   -0.00967
 23 Cu   -0.00213    0.01616   -0.01593
 24 Cu    0.00122    0.00476    0.00885
 25 Cu    0.00411    0.00323    0.00343
 26 Cu   -0.00095    0.00010    0.01157
 27 Cu   -0.00455   -0.00297    0.01795
 28 Cu   -0.00400    0.00148    0.01710
 29 Cu   -0.00707    0.00133    0.01146
 30 Cu    0.00117    0.00104    0.04550
 31 Cu   -0.00199   -0.00101    0.04081
 32 Cu    0.01127    0.00667   -0.00204
 33 Cu    0.00416   -0.00021   -0.02702
 34 Cu    0.00494   -0.00388    0.00443
 35 Cu   -0.00798   -0.00094   -0.00484
 36 Cu   -0.01300   -0.00145    0.00085
 37 Cu   -0.00532    0.00271    0.02504
 38 Cu    0.00199    0.00336    0.04658
 39 Cu   -0.00068    0.00080    0.04665
 40 Cu    0.00388   -0.00453   -0.02444
 41 Cu    0.01470   -0.00930   -0.01917
 42 Cu    0.01301    0.00257   -0.01061
 43 Cu   -0.00762    0.00577   -0.00188
 44 Cu   -0.00201    0.00620    0.00758
 45 Cu   -0.00167    0.00335    0.02686
 46 Cu   -0.00329   -0.00599    0.01179
 47 Cu   -0.00506   -0.00548    0.01719
 48 H    -0.05511    0.01079    0.02130
 49 H     0.05910    0.02770   -0.05524
 50 H    -0.07649    0.15740   -0.20640
 51 H    -0.07389   -0.06520   -0.13652
 52 H     0.27597   -0.05039    0.76643
 53 H     0.02504   -0.01061   -0.01211
 54 H    -0.01593    0.00026   -0.01615
 55 H    -0.12179    0.10825   -0.19484
 56 H     0.14952   -0.36325    0.07909
 57 H    -0.00331   -0.00786    0.00092
 58 H    -0.00470   -0.02562   -0.01008
 59 H     0.01561    0.03559    0.00632
 60 H     0.02104   -0.00898   -0.00059
 61 H     0.02611    0.05266   -0.02675
 62 H     0.01781    0.04262   -0.00602
 63 H     0.01255    0.02099   -0.11479
 64 H    -0.00691   -0.00560   -0.00521
 65 O    -0.07855    0.00091    0.01334
 66 O    -0.03207   -0.15858   -0.09612
 67 O     0.00594    0.02253    0.00461
 68 O    -0.12466    0.18447   -0.30974
 69 O    -0.01329   -0.02416    0.01377
 70 O     0.02304    0.09335    0.02635
 71 O     0.06224   -0.02769   -0.02690
 72 O    -0.05981   -0.01747    0.01994

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.182150    1.485948   14.199513    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.461644    3.705522   14.197241    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.745249    1.485267   14.201552    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029535    3.707411   14.202824    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.327961    4.444725   16.304344    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.041207    2.224751   16.318008    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.748975    4.439282   16.325475    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.475452    2.231227   16.325196    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.744533    5.925975   14.204638    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031668    8.156186   14.195429    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.314639    5.929693   14.202226    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.599139    8.158446   14.193766    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.613177    6.675122   16.297313    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.324094    8.903240   16.299235    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.036875    6.673073   16.296125    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.312586    1.483149   14.198561    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.602808    3.707382   14.198221    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.187840    4.448056   16.304262    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611243    2.222183   16.294294    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.177217    5.930104   14.197978    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.460909    8.154134   14.191254    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752525    8.900352   16.283016    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.466847    6.674765   16.303491    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.185117    8.904159   16.281390    ( 0.0000,  0.0000,  0.0000)
  48 H      0.265802    1.235713   20.065353    ( 0.0000,  0.0000,  0.0000)
  49 H      7.153670    2.102576   19.038905    ( 0.0000,  0.0000,  0.0000)
  50 H      5.800947    2.196756   20.730389    ( 0.0000,  0.0000,  0.0000)
  51 H      2.812801    4.250313   19.832548    ( 0.0000,  0.0000,  0.0000)
  52 H      3.710398    4.007067   18.479594    ( 0.0000,  0.0000,  0.0000)
  53 H      0.651788    3.563495   20.076887    ( 0.0000,  0.0000,  0.0000)
  54 H      0.950171    4.682506   19.014986    ( 0.0000,  0.0000,  0.0000)
  55 H      4.421997    1.371547   20.630842    ( 0.0000,  0.0000,  0.0000)
  56 H      4.295036    3.203098   20.117155    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435145    5.898728   20.788573    ( 0.0000,  0.0000,  0.0000)
  58 H      6.744128    6.647823   20.967427    ( 0.0000,  0.0000,  0.0000)
  59 H      2.807237    8.716244   20.040029    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000040    8.797057   19.009835    ( 0.0000,  0.0000,  0.0000)
  61 H      0.632046    7.877525   20.422715    ( 0.0000,  0.0000,  0.0000)
  62 H      0.983739    8.503159   18.964128    ( 0.0000,  0.0000,  0.0000)
  63 H      4.714598    5.675578   20.340082    ( 0.0000,  0.0000,  0.0000)
  64 H      4.605730    7.238127   20.541010    ( 0.0000,  0.0000,  0.0000)
  65 O      7.428046    2.108814   19.997548    ( 0.0000,  0.0000,  0.0000)
  66 O      3.793803    4.136876   19.520076    ( 0.0000,  0.0000,  0.0000)
  67 O      1.108532    8.709609   19.929624    ( 0.0000,  0.0000,  0.0000)
  68 O      4.795901    2.299464   20.854204    ( 0.0000,  0.0000,  0.0000)
  69 O      0.037429    6.764932   21.084148    ( 0.0000,  0.0000,  0.0000)
  70 O      3.829896    8.772443   19.991033    ( 0.0000,  0.0000,  0.0000)
  71 O      1.144595    4.449511   19.966289    ( 0.0000,  0.0000,  0.0000)
  72 O      5.104937    6.425922   20.849440    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:30:09  -3.97   +inf  -266.702074    3             
iter:   2  10:31:12  -5.33  -3.60  -266.701483    3             
iter:   3  10:32:15  -5.31  -3.74  -266.701160    3             
iter:   4  10:33:18  -5.60  -3.69  -266.701235    2             
iter:   5  10:34:21  -5.70  -3.75  -266.700434    3             
iter:   6  10:35:24  -6.03  -4.02  -266.700410    2             
iter:   7  10:36:28  -6.09  -4.32  -266.700544    2             
iter:   8  10:37:31  -7.19  -4.29  -266.700484    2             
iter:   9  10:38:34  -6.39  -4.39  -266.700389    2             
iter:  10  10:39:37  -7.26  -4.64  -266.700405    2             
iter:  11  10:40:40  -7.30  -4.85  -266.700370    2             
iter:  12  10:41:43  -7.28  -4.71  -266.700392    2             
iter:  13  10:42:46  -8.29  -5.04  -266.700381    2             

Converged after 13 iterations.

Dipole moment: (28.416195, 26.099772, 0.034965) |e|*Ang

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

Kinetic:       -620.815753
Potential:     +465.438067
External:        +0.000000
XC:            -122.008984
Entropy (-ST):   -0.552764
Local:          +10.962670
--------------------------
Free energy:   -266.976764
Extrapolated:  -266.700381

Fermi level: -2.29589

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.54350    0.23061
  0   295     -2.50230    0.22184
  0   296     -2.48299    0.21664
  0   297     -2.33313    0.14801

  1   294     -2.59889    0.23848
  1   295     -2.58133    0.23639
  1   296     -2.53334    0.22871
  1   297     -2.42455    0.19589



Forces in eV/Ang:
  0 Cu    0.00206    0.00003    0.03879
  1 Cu    0.00130   -0.00022    0.04576
  2 Cu   -0.00228   -0.00129    0.04016
  3 Cu    0.00112    0.00234    0.04479
  4 Cu    0.01393   -0.00049   -0.01281
  5 Cu    0.01222    0.00290   -0.01791
  6 Cu    0.00847    0.00437   -0.01268
  7 Cu    0.00442    0.00052   -0.00884
  8 Cu   -0.01303   -0.00557   -0.00463
  9 Cu   -0.00967   -0.00236    0.00409
 10 Cu    0.00112   -0.00684   -0.00311
 11 Cu    0.00966   -0.00712   -0.00603
 12 Cu   -0.01248   -0.00190    0.01801
 13 Cu   -0.01130    0.00192    0.01298
 14 Cu    0.01293    0.02846   -0.16953
 15 Cu   -0.01317   -0.01622   -0.02754
 16 Cu   -0.00060    0.00131    0.04340
 17 Cu    0.00202    0.00315    0.03624
 18 Cu   -0.00059    0.00136    0.04209
 19 Cu   -0.00076    0.00284    0.04243
 20 Cu    0.00725   -0.00940   -0.02149
 21 Cu    0.00816    0.00269   -0.00330
 22 Cu    0.00349    0.00486   -0.01187
 23 Cu   -0.00233    0.01785   -0.01561
 24 Cu    0.00074    0.00457    0.00815
 25 Cu    0.00445    0.00335    0.00249
 26 Cu   -0.00130    0.00143    0.01029
 27 Cu   -0.00477   -0.00341    0.01416
 28 Cu   -0.00380    0.00204    0.01488
 29 Cu   -0.00543    0.00281    0.01002
 30 Cu    0.00106    0.00092    0.04371
 31 Cu   -0.00199   -0.00130    0.03907
 32 Cu    0.01190    0.00733   -0.00257
 33 Cu    0.00486    0.00028   -0.02796
 34 Cu    0.00422   -0.00256    0.00394
 35 Cu   -0.00786   -0.00053   -0.00450
 36 Cu   -0.01268   -0.00122   -0.00028
 37 Cu   -0.00584    0.00236    0.02177
 38 Cu    0.00197    0.00360    0.04489
 39 Cu   -0.00063    0.00101    0.04491
 40 Cu    0.00421   -0.00397   -0.02678
 41 Cu    0.01507   -0.00941   -0.02083
 42 Cu    0.01334    0.00299   -0.01231
 43 Cu   -0.00750    0.00556   -0.00249
 44 Cu   -0.00221    0.00562    0.00747
 45 Cu   -0.00150    0.00267    0.02416
 46 Cu   -0.00395   -0.00440    0.01085
 47 Cu   -0.00572   -0.00578    0.01543
 48 H    -0.05701    0.01256    0.02398
 49 H     0.05552    0.02691   -0.04174
 50 H    -0.07362    0.15089   -0.19894
 51 H    -0.08000   -0.06916   -0.14028
 52 H     0.26700   -0.02011    0.78184
 53 H     0.03352   -0.00700   -0.01224
 54 H    -0.01327   -0.00036   -0.01758
 55 H    -0.11728    0.11493   -0.19350
 56 H     0.14971   -0.36613    0.07934
 57 H    -0.00266   -0.01148   -0.00250
 58 H    -0.00090   -0.02876   -0.01019
 59 H     0.01602    0.04134    0.00822
 60 H     0.02342    0.00457    0.01305
 61 H     0.02665    0.04831   -0.02635
 62 H     0.01794    0.04093   -0.00971
 63 H     0.01778    0.03406   -0.11130
 64 H    -0.00697   -0.00819   -0.00386
 65 O    -0.07707    0.00530    0.00052
 66 O    -0.04316   -0.17709   -0.10882
 67 O     0.00730    0.02845    0.00598
 68 O    -0.12560    0.18352   -0.31718
 69 O    -0.01893   -0.02102    0.01777
 70 O     0.02479    0.07090    0.01830
 71 O     0.06256   -0.03371   -0.02406
 72 O    -0.06823   -0.02112    0.01529

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.182800    1.487170   14.200262    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.461903    3.706668   14.197847    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.745326    1.486408   14.202079    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029609    3.708338   14.203184    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.327992    4.446646   16.303506    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.041603    2.226719   16.318600    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.749102    4.439935   16.328553    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.476227    2.233995   16.327757    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.744808    5.926083   14.205016    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.032046    8.157241   14.195302    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.314947    5.930661   14.202027    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.599714    8.159293   14.194002    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.613311    6.677074   16.297270    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.324576    8.904817   16.298694    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.036878    6.674866   16.295030    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.312894    1.484025   14.198891    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.602763    3.708160   14.197626    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.187272    4.450054   16.302893    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611789    2.223989   16.294459    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.177206    5.931152   14.197542    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461432    8.155233   14.190906    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752954    8.902253   16.282867    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.466978    6.676580   16.301946    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.185899    8.906203   16.281152    ( 0.0000,  0.0000,  0.0000)
  48 H      0.267563    1.235320   20.064915    ( 0.0000,  0.0000,  0.0000)
  49 H      7.158189    2.102747   19.037280    ( 0.0000,  0.0000,  0.0000)
  50 H      5.800224    2.195553   20.730797    ( 0.0000,  0.0000,  0.0000)
  51 H      2.813216    4.244116   19.826404    ( 0.0000,  0.0000,  0.0000)
  52 H      3.712954    3.980285   18.472499    ( 0.0000,  0.0000,  0.0000)
  53 H      0.651184    3.563088   20.077089    ( 0.0000,  0.0000,  0.0000)
  54 H      0.948130    4.683657   19.016497    ( 0.0000,  0.0000,  0.0000)
  55 H      4.423463    1.368954   20.633424    ( 0.0000,  0.0000,  0.0000)
  56 H      4.291313    3.200845   20.115183    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434571    5.898224   20.791144    ( 0.0000,  0.0000,  0.0000)
  58 H      6.742031    6.645292   20.967187    ( 0.0000,  0.0000,  0.0000)
  59 H      2.807123    8.711054   20.040193    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999164    8.786259   19.009312    ( 0.0000,  0.0000,  0.0000)
  61 H      0.630672    7.877204   20.422543    ( 0.0000,  0.0000,  0.0000)
  62 H      0.983029    8.501933   18.964029    ( 0.0000,  0.0000,  0.0000)
  63 H      4.714627    5.669397   20.336476    ( 0.0000,  0.0000,  0.0000)
  64 H      4.604409    7.231154   20.541742    ( 0.0000,  0.0000,  0.0000)
  65 O      7.429809    2.108356   19.996226    ( 0.0000,  0.0000,  0.0000)
  66 O      3.793533    4.124675   19.512989    ( 0.0000,  0.0000,  0.0000)
  67 O      1.108357    8.707892   19.929550    ( 0.0000,  0.0000,  0.0000)
  68 O      4.795582    2.296318   20.856748    ( 0.0000,  0.0000,  0.0000)
  69 O      0.034830    6.764649   21.084156    ( 0.0000,  0.0000,  0.0000)
  70 O      3.829895    8.765738   19.990452    ( 0.0000,  0.0000,  0.0000)
  71 O      1.145468    4.448291   19.966642    ( 0.0000,  0.0000,  0.0000)
  72 O      5.102242    6.418434   20.849482    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:44:58  -3.72   +inf  -266.706667    3             
iter:   2  10:46:01  -4.46  -3.18  -266.703179    3             
iter:   3  10:47:04  -5.30  -3.27  -266.698529    2             
iter:   4  10:48:08  -5.21  -3.64  -266.697588    3             
iter:   5  10:49:11  -5.70  -3.74  -266.697202    3             
iter:   6  10:50:14  -6.01  -3.82  -266.697079    2             
iter:   7  10:51:17  -5.77  -4.15  -266.697325    3             
iter:   8  10:52:20  -7.07  -4.13  -266.697240    2             
iter:   9  10:53:23  -6.14  -4.23  -266.697050    2             
iter:  10  10:54:27  -7.20  -4.47  -266.697085    2             
iter:  11  10:55:30  -7.00  -4.76  -266.697040    2             
iter:  12  10:56:33  -7.11  -4.55  -266.697091    2             
iter:  13  10:57:36  -7.52  -4.93  -266.697063    2             

Converged after 13 iterations.

Dipole moment: (28.596282, 26.323569, 0.030833) |e|*Ang

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

Kinetic:       -620.740055
Potential:     +465.385717
External:        +0.000000
XC:            -122.027509
Entropy (-ST):   -0.552722
Local:          +10.961145
--------------------------
Free energy:   -266.973423
Extrapolated:  -266.697063

Fermi level: -2.29936

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.54671    0.23056
  0   295     -2.50572    0.22183
  0   296     -2.48656    0.21667
  0   297     -2.33656    0.14798

  1   294     -2.60249    0.23849
  1   295     -2.58431    0.23632
  1   296     -2.53684    0.22872
  1   297     -2.42771    0.19576



Forces in eV/Ang:
  0 Cu    0.00200    0.00039    0.03844
  1 Cu    0.00112   -0.00026    0.04545
  2 Cu   -0.00215   -0.00095    0.03971
  3 Cu    0.00126    0.00226    0.04454
  4 Cu    0.01367    0.00006   -0.01113
  5 Cu    0.01237    0.00462   -0.01733
  6 Cu    0.00773    0.00437   -0.01290
  7 Cu    0.00422    0.00198   -0.00813
  8 Cu   -0.01325   -0.00573   -0.00675
  9 Cu   -0.00966   -0.00415    0.00280
 10 Cu    0.00156   -0.00720   -0.00457
 11 Cu    0.00913   -0.00776   -0.00722
 12 Cu   -0.01196   -0.00223    0.01986
 13 Cu   -0.01118    0.00018    0.01302
 14 Cu    0.01345    0.03405   -0.18385
 15 Cu   -0.01485   -0.02114   -0.03298
 16 Cu   -0.00071    0.00119    0.04280
 17 Cu    0.00199    0.00297    0.03560
 18 Cu   -0.00060    0.00115    0.04149
 19 Cu   -0.00080    0.00267    0.04175
 20 Cu    0.00760   -0.00816   -0.02144
 21 Cu    0.00786    0.00281   -0.00337
 22 Cu    0.00348    0.00538   -0.01361
 23 Cu   -0.00272    0.01985   -0.01574
 24 Cu   -0.00023    0.00436    0.00753
 25 Cu    0.00387    0.00355    0.00224
 26 Cu   -0.00190    0.00288    0.00844
 27 Cu   -0.00468   -0.00372    0.01311
 28 Cu   -0.00380    0.00223    0.01623
 29 Cu   -0.00472    0.00268    0.01231
 30 Cu    0.00099    0.00123    0.04323
 31 Cu   -0.00196   -0.00134    0.03865
 32 Cu    0.01248    0.00866   -0.00069
 33 Cu    0.00591    0.00031   -0.02729
 34 Cu    0.00341   -0.00205    0.00282
 35 Cu   -0.00734   -0.00113   -0.00344
 36 Cu   -0.01076   -0.00144    0.00273
 37 Cu   -0.00657    0.00143    0.01978
 38 Cu    0.00208    0.00346    0.04429
 39 Cu   -0.00059    0.00086    0.04424
 40 Cu    0.00451   -0.00272   -0.02751
 41 Cu    0.01555   -0.00952   -0.02039
 42 Cu    0.01404    0.00296   -0.01245
 43 Cu   -0.00663    0.00530   -0.00198
 44 Cu   -0.00261    0.00529    0.00792
 45 Cu   -0.00178    0.00132    0.02349
 46 Cu   -0.00401   -0.00448    0.01341
 47 Cu   -0.00681   -0.00683    0.01606
 48 H    -0.05994    0.01569    0.02405
 49 H     0.04656    0.02551   -0.05700
 50 H    -0.07641    0.14378   -0.19250
 51 H    -0.08261   -0.07654   -0.15502
 52 H     0.24724    0.00440    0.80448
 53 H     0.03555   -0.01367   -0.01153
 54 H    -0.01048   -0.00152   -0.01382
 55 H    -0.11826    0.09881   -0.19336
 56 H     0.14912   -0.36825    0.07386
 57 H    -0.00829   -0.00122    0.00041
 58 H    -0.00392   -0.03125   -0.01015
 59 H     0.02480    0.04127    0.00765
 60 H     0.02725    0.00941    0.00533
 61 H     0.02451    0.04441   -0.02580
 62 H     0.01810    0.03973   -0.00859
 63 H     0.01853    0.03613   -0.11342
 64 H    -0.02244    0.00881   -0.01221
 65 O    -0.06859    0.00588    0.02266
 66 O    -0.04471   -0.19418   -0.11921
 67 O     0.00862    0.03483    0.00279
 68 O    -0.10595    0.18569   -0.31970
 69 O    -0.01156   -0.03612    0.01599
 70 O     0.01485    0.05849    0.03367
 71 O     0.06729   -0.02037   -0.02789
 72 O    -0.05532   -0.04092    0.02588

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.183576    1.488689   14.201237    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.461993    3.707930   14.198760    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.745400    1.487664   14.202616    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029726    3.709403   14.203642    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.327898    4.449159   16.302645    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.041840    2.229058   16.319823    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.749210    4.440821   16.331504    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.477004    2.237139   16.331141    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.745031    5.926355   14.205809    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.032423    8.158519   14.195189    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.315275    5.931950   14.201703    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.600295    8.160631   14.194334    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.613200    6.679578   16.297064    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.325016    8.906865   16.298173    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.036896    6.677276   16.293902    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.313059    1.485189   14.199438    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.602495    3.709053   14.196860    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.186074    4.452680   16.300985    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612210    2.226120   16.294549    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.177055    5.932541   14.196900    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461932    8.156572   14.190606    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.753346    8.904561   16.282704    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.466794    6.679000   16.300180    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.186654    8.908726   16.280959    ( 0.0000,  0.0000,  0.0000)
  48 H      0.268801    1.235396   20.064853    ( 0.0000,  0.0000,  0.0000)
  49 H      7.162699    2.102858   19.034685    ( 0.0000,  0.0000,  0.0000)
  50 H      5.798895    2.194294   20.732622    ( 0.0000,  0.0000,  0.0000)
  51 H      2.813383    4.236171   19.817051    ( 0.0000,  0.0000,  0.0000)
  52 H      3.717893    3.948049   18.463289    ( 0.0000,  0.0000,  0.0000)
  53 H      0.651199    3.562107   20.077410    ( 0.0000,  0.0000,  0.0000)
  54 H      0.945629    4.684755   19.018446    ( 0.0000,  0.0000,  0.0000)
  55 H      4.424784    1.366456   20.636809    ( 0.0000,  0.0000,  0.0000)
  56 H      4.287144    3.198644   20.113255    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433535    5.897909   20.794409    ( 0.0000,  0.0000,  0.0000)
  58 H      6.739316    6.641944   20.966662    ( 0.0000,  0.0000,  0.0000)
  59 H      2.807584    8.706439   20.040616    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999024    8.775637   19.009179    ( 0.0000,  0.0000,  0.0000)
  61 H      0.629205    7.876536   20.422328    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982289    8.500421   18.963903    ( 0.0000,  0.0000,  0.0000)
  63 H      4.714575    5.663174   20.331095    ( 0.0000,  0.0000,  0.0000)
  64 H      4.601858    7.224100   20.542532    ( 0.0000,  0.0000,  0.0000)
  65 O      7.431987    2.108250   19.995638    ( 0.0000,  0.0000,  0.0000)
  66 O      3.793209    4.109638   19.503489    ( 0.0000,  0.0000,  0.0000)
  67 O      1.108127    8.706400   19.929387    ( 0.0000,  0.0000,  0.0000)
  68 O      4.795916    2.293600   20.860399    ( 0.0000,  0.0000,  0.0000)
  69 O      0.031772    6.763542   21.084197    ( 0.0000,  0.0000,  0.0000)
  70 O      3.829687    8.757355   19.990906    ( 0.0000,  0.0000,  0.0000)
  71 O      1.147114    4.447073   19.966814    ( 0.0000,  0.0000,  0.0000)
  72 O      5.099168    6.409427   20.849882    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:00:21  -3.56   +inf  -266.704355    3             
iter:   2  11:01:24  -4.37  -3.13  -266.700425    3             
iter:   3  11:02:27  -5.20  -3.23  -266.694902    2             
iter:   4  11:03:30  -4.98  -3.57  -266.693668    3             
iter:   5  11:04:33  -5.75  -3.69  -266.693219    3             
iter:   6  11:05:37  -5.83  -3.78  -266.693075    3             
iter:   7  11:06:40  -5.78  -4.11  -266.693306    2             
iter:   8  11:07:43  -6.82  -4.10  -266.693216    2             
iter:   9  11:08:46  -6.22  -4.21  -266.693023    2             
iter:  10  11:09:50  -7.32  -4.45  -266.693063    2             
iter:  11  11:10:53  -6.97  -4.64  -266.693007    2             
iter:  12  11:11:56  -6.69  -4.46  -266.693083    2             
iter:  13  11:12:59  -7.69  -4.72  -266.693041    2             

Converged after 13 iterations.

Dipole moment: (28.830825, 26.509101, 0.024157) |e|*Ang

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

Kinetic:       -620.793696
Potential:     +465.433299
External:        +0.000000
XC:            -122.014029
Entropy (-ST):   -0.552639
Local:          +10.957704
--------------------------
Free energy:   -266.969361
Extrapolated:  -266.693041

Fermi level: -2.30443

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.55134    0.23049
  0   295     -2.51079    0.22183
  0   296     -2.49167    0.21668
  0   297     -2.34154    0.14794

  1   294     -2.60764    0.23850
  1   295     -2.58877    0.23624
  1   296     -2.54191    0.22872
  1   297     -2.43248    0.19563



Forces in eV/Ang:
  0 Cu    0.00193    0.00035    0.03935
  1 Cu    0.00121   -0.00034    0.04624
  2 Cu   -0.00214   -0.00108    0.04057
  3 Cu    0.00123    0.00208    0.04528
  4 Cu    0.01336    0.00126   -0.00845
  5 Cu    0.01212    0.00586   -0.01637
  6 Cu    0.00718    0.00494   -0.01260
  7 Cu    0.00448    0.00305   -0.00705
  8 Cu   -0.01440   -0.00583   -0.00953
  9 Cu   -0.00936   -0.00538    0.00053
 10 Cu    0.00210   -0.00662   -0.00483
 11 Cu    0.00851   -0.00806   -0.00834
 12 Cu   -0.01202   -0.00479    0.02271
 13 Cu   -0.01128   -0.00070    0.01413
 14 Cu    0.01347    0.03903   -0.19557
 15 Cu   -0.01649   -0.02543   -0.03768
 16 Cu   -0.00046    0.00148    0.04380
 17 Cu    0.00199    0.00270    0.03677
 18 Cu   -0.00056    0.00136    0.04213
 19 Cu   -0.00054    0.00255    0.04260
 20 Cu    0.00859   -0.00716   -0.02075
 21 Cu    0.00805    0.00366   -0.00222
 22 Cu    0.00333    0.00654   -0.01495
 23 Cu   -0.00296    0.02159   -0.01867
 24 Cu   -0.00090    0.00378    0.00607
 25 Cu    0.00348    0.00293    0.00163
 26 Cu   -0.00275    0.00277    0.00502
 27 Cu   -0.00429   -0.00473    0.01265
 28 Cu   -0.00409    0.00328    0.01852
 29 Cu   -0.00420    0.00103    0.01477
 30 Cu    0.00104    0.00114    0.04404
 31 Cu   -0.00202   -0.00122    0.03949
 32 Cu    0.01294    0.00988    0.00199
 33 Cu    0.00651    0.00110   -0.02575
 34 Cu    0.00290   -0.00157    0.00108
 35 Cu   -0.00659   -0.00062   -0.00209
 36 Cu   -0.00677   -0.00405    0.00848
 37 Cu   -0.00737    0.00172    0.01991
 38 Cu    0.00177    0.00380    0.04518
 39 Cu   -0.00087    0.00078    0.04509
 40 Cu    0.00425   -0.00166   -0.02765
 41 Cu    0.01597   -0.01013   -0.01884
 42 Cu    0.01427    0.00362   -0.01128
 43 Cu   -0.00622    0.00429   -0.00202
 44 Cu   -0.00330    0.00457    0.00700
 45 Cu   -0.00206    0.00153    0.02485
 46 Cu   -0.00369   -0.00621    0.01694
 47 Cu   -0.00814   -0.00712    0.01833
 48 H    -0.05155    0.00565    0.02629
 49 H     0.05670    0.02614   -0.00399
 50 H    -0.04052    0.13496   -0.19098
 51 H    -0.08615   -0.08537   -0.17251
 52 H     0.21999    0.02974    0.82859
 53 H     0.04616   -0.00500   -0.01237
 54 H    -0.00976    0.00158   -0.02148
 55 H    -0.10704    0.10336   -0.18312
 56 H     0.15201   -0.36991    0.06340
 57 H     0.00241   -0.02634   -0.00801
 58 H    -0.00123   -0.03450   -0.00919
 59 H     0.00291    0.03439    0.00862
 60 H     0.02370    0.01023    0.03103
 61 H     0.02836    0.05117   -0.02965
 62 H     0.01895    0.04034   -0.00527
 63 H     0.02036    0.03089   -0.11615
 64 H    -0.00603   -0.02242    0.00087
 65 O    -0.08603    0.01900   -0.03014
 66 O    -0.04133   -0.22926   -0.13184
 67 O     0.00237    0.02456    0.00396
 68 O    -0.13976    0.15554   -0.32297
 69 O    -0.02389   -0.01294    0.02383
 70 O     0.04438    0.05636    0.01015
 71 O     0.06645   -0.02855   -0.02067
 72 O    -0.08025   -0.00181    0.01341

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.183596    1.488754   14.201268    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.461964    3.707937   14.198810    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.745400    1.487696   14.202636    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029720    3.709421   14.203651    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.327850    4.449247   16.302693    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.041788    2.229143   16.320026    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.749210    4.440882   16.331433    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.476990    2.237191   16.331337    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.745010    5.926391   14.205890    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.032407    8.158555   14.195181    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.315264    5.932003   14.201685    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.600283    8.160730   14.194315    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.613147    6.679682   16.297034    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.324989    8.906980   16.298221    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.036886    6.677367   16.293943    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.313008    1.485256   14.199483    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.602445    3.709075   14.196842    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.185956    4.452779   16.300920    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612172    2.226193   16.294550    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.177032    5.932598   14.196862    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461914    8.156619   14.190608    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.753325    8.904637   16.282731    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.466728    6.679089   16.300186    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.186635    8.908829   16.281010    ( 0.0000,  0.0000,  0.0000)
  48 H      0.268737    1.235379   20.064975    ( 0.0000,  0.0000,  0.0000)
  49 H      7.162826    2.102858   19.035069    ( 0.0000,  0.0000,  0.0000)
  50 H      5.799161    2.194213   20.732870    ( 0.0000,  0.0000,  0.0000)
  51 H      2.813343    4.235805   19.816244    ( 0.0000,  0.0000,  0.0000)
  52 H      3.718386    3.947022   18.462957    ( 0.0000,  0.0000,  0.0000)
  53 H      0.651432    3.562087   20.077431    ( 0.0000,  0.0000,  0.0000)
  54 H      0.945504    4.684765   19.018453    ( 0.0000,  0.0000,  0.0000)
  55 H      4.424854    1.366552   20.637051    ( 0.0000,  0.0000,  0.0000)
  56 H      4.287150    3.198685   20.113259    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433541    5.897717   20.794453    ( 0.0000,  0.0000,  0.0000)
  58 H      6.739208    6.641769   20.966612    ( 0.0000,  0.0000,  0.0000)
  59 H      2.807484    8.706551   20.040679    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999135    8.775722   19.009505    ( 0.0000,  0.0000,  0.0000)
  61 H      0.629237    7.876566   20.422278    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982305    8.500402   18.963958    ( 0.0000,  0.0000,  0.0000)
  63 H      4.714576    5.663202   20.330784    ( 0.0000,  0.0000,  0.0000)
  64 H      4.601768    7.223846   20.542671    ( 0.0000,  0.0000,  0.0000)
  65 O      7.431799    2.108464   19.995165    ( 0.0000,  0.0000,  0.0000)
  66 O      3.793334    4.108923   19.503026    ( 0.0000,  0.0000,  0.0000)
  67 O      1.108054    8.706355   19.929374    ( 0.0000,  0.0000,  0.0000)
  68 O      4.795657    2.293354   20.860607    ( 0.0000,  0.0000,  0.0000)
  69 O      0.031599    6.763603   21.084258    ( 0.0000,  0.0000,  0.0000)
  70 O      3.829959    8.757137   19.990853    ( 0.0000,  0.0000,  0.0000)
  71 O      1.147237    4.447023   19.966801    ( 0.0000,  0.0000,  0.0000)
  72 O      5.098860    6.409423   20.849761    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:16:15  -5.62   +inf  -266.694172    3             
iter:   2  11:17:19  -5.59  -3.76  -266.693637    2             
iter:   3  11:18:22  -6.40  -3.87  -266.693274    2             
iter:   4  11:19:25  -6.34  -4.42  -266.693207    2             
iter:   5  11:20:28  -7.38  -4.70  -266.693176    2             
iter:   6  11:21:32  -7.41  -4.63  -266.693179    2             

Converged after 6 iterations.

Dipole moment: (28.843193, 26.506251, 0.024722) |e|*Ang

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

Kinetic:       -620.742212
Potential:     +465.389834
External:        +0.000000
XC:            -122.026819
Entropy (-ST):   -0.552641
Local:          +10.962338
--------------------------
Free energy:   -266.969499
Extrapolated:  -266.693179

Fermi level: -2.30403

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.55096    0.23049
  0   295     -2.51041    0.22183
  0   296     -2.49131    0.21669
  0   297     -2.34119    0.14796

  1   294     -2.60728    0.23850
  1   295     -2.58835    0.23624
  1   296     -2.54155    0.22873
  1   297     -2.43210    0.19564



Forces in eV/Ang:
  0 Cu    0.00187    0.00084    0.03901
  1 Cu    0.00069   -0.00017    0.04605
  2 Cu   -0.00176   -0.00056    0.04017
  3 Cu    0.00163    0.00229    0.04524
  4 Cu    0.01300    0.00115   -0.00765
  5 Cu    0.01245    0.00676   -0.01576
  6 Cu    0.00639    0.00422   -0.01257
  7 Cu    0.00400    0.00373   -0.00653
  8 Cu   -0.01363   -0.00602   -0.00931
  9 Cu   -0.00799   -0.00606    0.00100
 10 Cu    0.00150   -0.00611   -0.00433
 11 Cu    0.00662   -0.00859   -0.00793
 12 Cu   -0.01220   -0.00370    0.02151
 13 Cu   -0.01131   -0.00184    0.00819
 14 Cu    0.01222    0.04228   -0.19871
 15 Cu   -0.01707   -0.02610   -0.04435
 16 Cu   -0.00101    0.00105    0.04311
 17 Cu    0.00201    0.00264    0.03584
 18 Cu   -0.00066    0.00092    0.04200
 19 Cu   -0.00106    0.00235    0.04210
 20 Cu    0.00772   -0.00655   -0.02061
 21 Cu    0.00668    0.00323   -0.00201
 22 Cu    0.00346    0.00594   -0.01548
 23 Cu   -0.00305    0.02110   -0.01831
 24 Cu   -0.00158    0.00405    0.00694
 25 Cu    0.00199    0.00301    0.00270
 26 Cu   -0.00265    0.00337    0.00596
 27 Cu   -0.00326   -0.00527    0.01359
 28 Cu   -0.00435    0.00198    0.01702
 29 Cu   -0.00565   -0.00013    0.01519
 30 Cu    0.00073    0.00158    0.04365
 31 Cu   -0.00189   -0.00120    0.03918
 32 Cu    0.01304    0.01070    0.00246
 33 Cu    0.00756    0.00048   -0.02549
 34 Cu    0.00270   -0.00212    0.00078
 35 Cu   -0.00578   -0.00171   -0.00153
 36 Cu   -0.00478   -0.00292    0.00782
 37 Cu   -0.00645    0.00148    0.01647
 38 Cu    0.00241    0.00331    0.04463
 39 Cu   -0.00037    0.00056    0.04459
 40 Cu    0.00506   -0.00102   -0.02763
 41 Cu    0.01600   -0.01017   -0.01848
 42 Cu    0.01552    0.00285   -0.01107
 43 Cu   -0.00451    0.00407   -0.00053
 44 Cu   -0.00259    0.00507    0.00814
 45 Cu   -0.00268    0.00044    0.02340
 46 Cu   -0.00284   -0.00761    0.01811
 47 Cu   -0.00717   -0.00832    0.01662
 48 H    -0.05726    0.01270    0.02391
 49 H     0.04592    0.02627   -0.03824
 50 H    -0.05779    0.13504   -0.18857
 51 H    -0.08408   -0.08628   -0.17334
 52 H     0.22026    0.02904    0.82537
 53 H     0.04496   -0.00670   -0.01272
 54 H    -0.00987    0.00169   -0.02044
 55 H    -0.11096    0.09281   -0.18478
 56 H     0.15097   -0.37211    0.06155
 57 H    -0.00244   -0.01628   -0.00482
 58 H    -0.00169   -0.03376   -0.00928
 59 H     0.01528    0.03494    0.00722
 60 H     0.02727    0.01141    0.01658
 61 H     0.02706    0.04988   -0.02895
 62 H     0.01851    0.03935   -0.00908
 63 H     0.01958    0.03110   -0.11817
 64 H    -0.01403   -0.01006   -0.00441
 65 O    -0.07878    0.01091   -0.00263
 66 O    -0.04069   -0.22779   -0.12717
 67 O     0.00356    0.02761    0.00656
 68 O    -0.12038    0.15707   -0.31731
 69 O    -0.02097   -0.02151    0.02102
 70 O     0.03269    0.05965    0.01887
 71 O     0.06702   -0.02478   -0.02216
 72 O    -0.07566   -0.01074    0.01633

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.183649    1.488900   14.201340    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.461917    3.707944   14.198930    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.745394    1.487775   14.202688    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029678    3.709456   14.203676    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.327736    4.449464   16.302787    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.041666    2.229323   16.320415    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.749196    4.441065   16.331223    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.476950    2.237298   16.331689    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.744961    5.926469   14.206079    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.032361    8.158644   14.195175    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.315218    5.932126   14.201660    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.600255    8.160965   14.194286    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.613038    6.679914   16.296979    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.324924    8.907225   16.298310    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.036840    6.677560   16.294041    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.312888    1.485401   14.199581    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.602340    3.709111   14.196808    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.185713    4.453024   16.300760    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612096    2.226357   16.294503    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.177005    5.932726   14.196796    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461884    8.156733   14.190629    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.753270    8.904793   16.282773    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.466588    6.679271   16.300216    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.186604    8.909047   16.281103    ( 0.0000,  0.0000,  0.0000)
  48 H      0.268502    1.235453   20.065219    ( 0.0000,  0.0000,  0.0000)
  49 H      7.162949    2.102861   19.035408    ( 0.0000,  0.0000,  0.0000)
  50 H      5.799501    2.194037   20.733467    ( 0.0000,  0.0000,  0.0000)
  51 H      2.813286    4.234953   19.814375    ( 0.0000,  0.0000,  0.0000)
  52 H      3.719555    3.944653   18.462178    ( 0.0000,  0.0000,  0.0000)
  53 H      0.651957    3.562031   20.077467    ( 0.0000,  0.0000,  0.0000)
  54 H      0.945209    4.684795   19.018454    ( 0.0000,  0.0000,  0.0000)
  55 H      4.424950    1.366612   20.637572    ( 0.0000,  0.0000,  0.0000)
  56 H      4.287152    3.198732   20.113243    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433499    5.897390   20.794589    ( 0.0000,  0.0000,  0.0000)
  58 H      6.738974    6.641374   20.966498    ( 0.0000,  0.0000,  0.0000)
  59 H      2.807429    8.706814   20.040803    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999441    8.775931   19.010048    ( 0.0000,  0.0000,  0.0000)
  61 H      0.629293    7.876620   20.422171    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982335    8.500345   18.964013    ( 0.0000,  0.0000,  0.0000)
  63 H      4.714522    5.663180   20.329988    ( 0.0000,  0.0000,  0.0000)
  64 H      4.601489    7.223375   20.542938    ( 0.0000,  0.0000,  0.0000)
  65 O      7.431497    2.108827   19.994534    ( 0.0000,  0.0000,  0.0000)
  66 O      3.793623    4.107302   19.502027    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107905    8.706301   19.929403    ( 0.0000,  0.0000,  0.0000)
  68 O      4.795364    2.292837   20.861151    ( 0.0000,  0.0000,  0.0000)
  69 O      0.031205    6.763657   21.084368    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830421    8.756676   19.990856    ( 0.0000,  0.0000,  0.0000)
  71 O      1.147525    4.446936   19.966784    ( 0.0000,  0.0000,  0.0000)
  72 O      5.098227    6.409447   20.849561    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:27:49  -5.32   +inf  -266.694539    3             
iter:   2  11:28:52  -5.49  -3.68  -266.693921    2             
iter:   3  11:29:55  -6.25  -3.82  -266.693484    2             
iter:   4  11:30:58  -6.16  -4.20  -266.693341    3             
iter:   5  11:32:01  -7.09  -4.47  -266.693316    2             
iter:   6  11:33:04  -7.08  -4.49  -266.693323    2             
iter:   7  11:34:08  -7.26  -4.79  -266.693353    2             
iter:   8  11:35:11  -8.05  -4.80  -266.693353    2             

Converged after 8 iterations.

Dipole moment: (28.872312, 26.500575, 0.023223) |e|*Ang

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

Kinetic:       -620.781258
Potential:     +465.433403
External:        +0.000000
XC:            -122.029751
Entropy (-ST):   -0.552566
Local:          +10.960536
--------------------------
Free energy:   -266.969636
Extrapolated:  -266.693353

Fermi level: -2.30456

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.55136    0.23047
  0   295     -2.51088    0.22182
  0   296     -2.49179    0.21668
  0   297     -2.34167    0.14793

  1   294     -2.60777    0.23850
  1   295     -2.58887    0.23624
  1   296     -2.54207    0.22873
  1   297     -2.43267    0.19566



Forces in eV/Ang:
  0 Cu    0.00186    0.00088    0.04088
  1 Cu    0.00087   -0.00038    0.04769
  2 Cu   -0.00189   -0.00059    0.04212
  3 Cu    0.00149    0.00206    0.04692
  4 Cu    0.01290    0.00117   -0.00642
  5 Cu    0.01218    0.00662   -0.01486
  6 Cu    0.00649    0.00422   -0.01168
  7 Cu    0.00429    0.00357   -0.00571
  8 Cu   -0.01411   -0.00603   -0.00909
  9 Cu   -0.00805   -0.00580    0.00115
 10 Cu    0.00150   -0.00575   -0.00347
 11 Cu    0.00687   -0.00847   -0.00707
 12 Cu   -0.01241   -0.00547    0.02690
 13 Cu   -0.01070   -0.00129    0.01356
 14 Cu    0.01221    0.04085   -0.19166
 15 Cu   -0.01715   -0.02513   -0.03911
 16 Cu   -0.00076    0.00104    0.04503
 17 Cu    0.00204    0.00278    0.03803
 18 Cu   -0.00064    0.00092    0.04380
 19 Cu   -0.00083    0.00254    0.04414
 20 Cu    0.00803   -0.00647   -0.01977
 21 Cu    0.00672    0.00354   -0.00064
 22 Cu    0.00340    0.00629   -0.01457
 23 Cu   -0.00288    0.02085   -0.01944
 24 Cu   -0.00128    0.00413    0.00697
 25 Cu    0.00218    0.00259    0.00249
 26 Cu   -0.00269    0.00298    0.00573
 27 Cu   -0.00363   -0.00549    0.01836
 28 Cu   -0.00454    0.00335    0.02237
 29 Cu   -0.00570   -0.00043    0.01966
 30 Cu    0.00087    0.00160    0.04555
 31 Cu   -0.00193   -0.00133    0.04099
 32 Cu    0.01299    0.01062    0.00334
 33 Cu    0.00741    0.00056   -0.02440
 34 Cu    0.00302   -0.00203    0.00130
 35 Cu   -0.00580   -0.00134   -0.00103
 36 Cu   -0.00440   -0.00480    0.01415
 37 Cu   -0.00691    0.00205    0.02342
 38 Cu    0.00214    0.00336    0.04654
 39 Cu   -0.00064    0.00078    0.04658
 40 Cu    0.00479   -0.00089   -0.02681
 41 Cu    0.01591   -0.01029   -0.01738
 42 Cu    0.01539    0.00310   -0.00968
 43 Cu   -0.00490    0.00373   -0.00089
 44 Cu   -0.00276    0.00513    0.00772
 45 Cu   -0.00217    0.00170    0.02884
 46 Cu   -0.00227   -0.00803    0.02261
 47 Cu   -0.00766   -0.00701    0.02209
 48 H    -0.06359    0.02246    0.02134
 49 H     0.03424    0.02573   -0.07887
 50 H    -0.07977    0.13557   -0.18644
 51 H    -0.07961   -0.08761   -0.17141
 52 H     0.22007    0.02788    0.82039
 53 H     0.04175   -0.00990   -0.01268
 54 H    -0.00917    0.00079   -0.01608
 55 H    -0.11629    0.07453   -0.18902
 56 H     0.14908   -0.37754    0.06074
 57 H    -0.00920    0.00003    0.00085
 58 H    -0.00436   -0.03208   -0.00925
 59 H     0.03301    0.03422    0.00582
 60 H     0.03067    0.01121   -0.00500
 61 H     0.02445    0.04771   -0.02698
 62 H     0.01821    0.03941   -0.01110
 63 H     0.02155    0.03637   -0.11451
 64 H    -0.02810    0.01255   -0.01402
 65 O    -0.05557   -0.00229    0.05330
 66 O    -0.04725   -0.21733   -0.12846
 67 O     0.00753    0.03413    0.00703
 68 O    -0.08155    0.18150   -0.31956
 69 O    -0.01039   -0.04327    0.01289
 70 O     0.00132    0.06114    0.04491
 71 O     0.06990   -0.01798   -0.03041
 72 O    -0.05989   -0.04582    0.02570

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.183654    1.488916   14.201349    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.461913    3.707945   14.198944    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.745393    1.487785   14.202696    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029673    3.709460   14.203681    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.327723    4.449484   16.302810    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.041653    2.229345   16.320467    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.749194    4.441083   16.331217    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.476945    2.237312   16.331734    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.744955    5.926476   14.206097    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.032356    8.158654   14.195176    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.315212    5.932138   14.201658    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.600252    8.160990   14.194284    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.613026    6.679938   16.296986    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.324916    8.907254   16.298331    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.036833    6.677578   16.294063    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.312875    1.485417   14.199593    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.602329    3.709115   14.196806    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.185690    4.453047   16.300757    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612088    2.226376   16.294511    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.177002    5.932738   14.196789    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461881    8.156747   14.190632    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.753264    8.904811   16.282789    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.466575    6.679288   16.300231    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.186600    8.909072   16.281124    ( 0.0000,  0.0000,  0.0000)
  48 H      0.268454    1.235494   20.065236    ( 0.0000,  0.0000,  0.0000)
  49 H      7.162918    2.102861   19.035294    ( 0.0000,  0.0000,  0.0000)
  50 H      5.799459    2.194023   20.733536    ( 0.0000,  0.0000,  0.0000)
  51 H      2.813296    4.234858   19.814178    ( 0.0000,  0.0000,  0.0000)
  52 H      3.719695    3.944393   18.462084    ( 0.0000,  0.0000,  0.0000)
  53 H      0.652004    3.562019   20.077470    ( 0.0000,  0.0000,  0.0000)
  54 H      0.945177    4.684798   19.018460    ( 0.0000,  0.0000,  0.0000)
  55 H      4.424940    1.366560   20.637612    ( 0.0000,  0.0000,  0.0000)
  56 H      4.287148    3.198716   20.113239    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433475    5.897400   20.794618    ( 0.0000,  0.0000,  0.0000)
  58 H      6.738946    6.641335   20.966486    ( 0.0000,  0.0000,  0.0000)
  59 H      2.807480    8.706840   20.040811    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999486    8.775953   19.010037    ( 0.0000,  0.0000,  0.0000)
  61 H      0.629292    7.876619   20.422165    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982337    8.500339   18.964007    ( 0.0000,  0.0000,  0.0000)
  63 H      4.714510    5.663170   20.329898    ( 0.0000,  0.0000,  0.0000)
  64 H      4.601425    7.223378   20.542942    ( 0.0000,  0.0000,  0.0000)
  65 O      7.431539    2.108821   19.994652    ( 0.0000,  0.0000,  0.0000)
  66 O      3.793636    4.107156   19.501921    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107901    8.706316   19.929415    ( 0.0000,  0.0000,  0.0000)
  68 O      4.795457    2.292854   20.861205    ( 0.0000,  0.0000,  0.0000)
  69 O      0.031184    6.763607   21.084359    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830380    8.756631   19.990932    ( 0.0000,  0.0000,  0.0000)
  71 O      1.147563    4.446942   19.966767    ( 0.0000,  0.0000,  0.0000)
  72 O      5.098205    6.409386   20.849574    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:42:06  -5.68   +inf  -266.694257    2             
iter:   2  11:43:09  -5.38  -3.67  -266.694284    2             
iter:   3  11:44:12  -6.19  -3.83  -266.693325    2             
iter:   4  11:45:15  -7.12  -4.45  -266.693345    2             
iter:   5  11:46:19  -7.58  -4.70  -266.693369    2             

Converged after 5 iterations.

Dipole moment: (28.875398, 26.499310, 0.023739) |e|*Ang

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

Kinetic:       -620.690887
Potential:     +465.352989
External:        +0.000000
XC:            -122.035881
Entropy (-ST):   -0.552606
Local:          +10.956713
--------------------------
Free energy:   -266.969672
Extrapolated:  -266.693369

Fermi level: -2.30428

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.55114    0.23048
  0   295     -2.51066    0.22183
  0   296     -2.49155    0.21669
  0   297     -2.34143    0.14795

  1   294     -2.60751    0.23850
  1   295     -2.58854    0.23623
  1   296     -2.54180    0.22873
  1   297     -2.43245    0.19568



Forces in eV/Ang:
  0 Cu    0.00189    0.00063    0.04038
  1 Cu    0.00099   -0.00032    0.04724
  2 Cu   -0.00202   -0.00085    0.04161
  3 Cu    0.00139    0.00213    0.04641
  4 Cu    0.01300    0.00124   -0.00661
  5 Cu    0.01210    0.00646   -0.01495
  6 Cu    0.00661    0.00443   -0.01175
  7 Cu    0.00439    0.00346   -0.00583
  8 Cu   -0.01430   -0.00601   -0.00945
  9 Cu   -0.00839   -0.00530    0.00082
 10 Cu    0.00142   -0.00581   -0.00396
 11 Cu    0.00714   -0.00799   -0.00751
 12 Cu   -0.01228   -0.00508    0.02415
 13 Cu   -0.01044   -0.00107    0.01244
 14 Cu    0.01240    0.04102   -0.19468
 15 Cu   -0.01723   -0.02500   -0.04091
 16 Cu   -0.00067    0.00127    0.04457
 17 Cu    0.00200    0.00273    0.03756
 18 Cu   -0.00061    0.00116    0.04320
 19 Cu   -0.00071    0.00251    0.04360
 20 Cu    0.00820   -0.00661   -0.01994
 21 Cu    0.00704    0.00369   -0.00077
 22 Cu    0.00334    0.00646   -0.01461
 23 Cu   -0.00298    0.02100   -0.01934
 24 Cu   -0.00120    0.00381    0.00662
 25 Cu    0.00238    0.00262    0.00241
 26 Cu   -0.00261    0.00269    0.00542
 27 Cu   -0.00374   -0.00532    0.01484
 28 Cu   -0.00447    0.00315    0.02055
 29 Cu   -0.00558   -0.00014    0.01682
 30 Cu    0.00096    0.00135    0.04506
 31 Cu   -0.00196   -0.00130    0.04047
 32 Cu    0.01295    0.01047    0.00326
 33 Cu    0.00721    0.00072   -0.02447
 34 Cu    0.00319   -0.00196    0.00073
 35 Cu   -0.00582   -0.00081   -0.00143
 36 Cu   -0.00483   -0.00435    0.01042
 37 Cu   -0.00720    0.00210    0.02190
 38 Cu    0.00203    0.00358    0.04602
 39 Cu   -0.00072    0.00074    0.04604
 40 Cu    0.00455   -0.00102   -0.02690
 41 Cu    0.01595   -0.01034   -0.01753
 42 Cu    0.01515    0.00328   -0.00976
 43 Cu   -0.00513    0.00385   -0.00089
 44 Cu   -0.00302    0.00480    0.00759
 45 Cu   -0.00214    0.00110    0.02615
 46 Cu   -0.00242   -0.00762    0.01882
 47 Cu   -0.00787   -0.00734    0.01925
 48 H    -0.06173    0.02039    0.02200
 49 H     0.03701    0.02524   -0.07030
 50 H    -0.07616    0.13549   -0.18716
 51 H    -0.08010   -0.08729   -0.16918
 52 H     0.21914    0.02953    0.82063
 53 H     0.04170   -0.00931   -0.01269
 54 H    -0.00882    0.00049   -0.01632
 55 H    -0.11468    0.07675   -0.18900
 56 H     0.14874   -0.37752    0.06033
 57 H    -0.00813   -0.00155    0.00025
 58 H    -0.00389   -0.03158   -0.00906
 59 H     0.03013    0.03364    0.00639
 60 H     0.02952    0.01078   -0.00202
 61 H     0.02433    0.04806   -0.02694
 62 H     0.01809    0.03991   -0.01014
 63 H     0.02179    0.03695   -0.11295
 64 H    -0.02626    0.01087   -0.01358
 65 O    -0.05262   -0.00392    0.05525
 66 O    -0.04857   -0.22258   -0.12719
 67 O     0.00631    0.03310    0.00722
 68 O    -0.07976    0.18253   -0.31880
 69 O    -0.00977   -0.04396    0.01337
 70 O     0.00211    0.06179    0.04781
 71 O     0.07006   -0.01998   -0.03040
 72 O    -0.05888   -0.04473    0.02568

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.183663    1.488948   14.201365    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.461903    3.707949   14.198971    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.745390    1.487805   14.202711    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029662    3.709468   14.203690    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.327696    4.449526   16.302847    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.041627    2.229389   16.320569    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.749192    4.441120   16.331194    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.476934    2.237340   16.331820    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.744944    5.926490   14.206134    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.032346    8.158674   14.195177    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.315200    5.932162   14.201654    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.600245    8.161040   14.194278    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.613002    6.679988   16.296990    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.324899    8.907311   16.298368    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.036819    6.677617   16.294099    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.312851    1.485448   14.199616    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.602307    3.709124   14.196801    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.185641    4.453094   16.300739    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612070    2.226415   16.294525    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.176997    5.932764   14.196776    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461874    8.156773   14.190637    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.753253    8.904846   16.282815    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.466549    6.679322   16.300250    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.186591    8.909122   16.281160    ( 0.0000,  0.0000,  0.0000)
  48 H      0.268362    1.235572   20.065271    ( 0.0000,  0.0000,  0.0000)
  49 H      7.162864    2.102858   19.035092    ( 0.0000,  0.0000,  0.0000)
  50 H      5.799384    2.193992   20.733675    ( 0.0000,  0.0000,  0.0000)
  51 H      2.813316    4.234666   19.813785    ( 0.0000,  0.0000,  0.0000)
  52 H      3.719975    3.943871   18.461893    ( 0.0000,  0.0000,  0.0000)
  53 H      0.652100    3.561995   20.077475    ( 0.0000,  0.0000,  0.0000)
  54 H      0.945112    4.684803   19.018471    ( 0.0000,  0.0000,  0.0000)
  55 H      4.424925    1.366460   20.637694    ( 0.0000,  0.0000,  0.0000)
  56 H      4.287139    3.198684   20.113228    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433431    5.897416   20.794676    ( 0.0000,  0.0000,  0.0000)
  58 H      6.738891    6.641259   20.966461    ( 0.0000,  0.0000,  0.0000)
  59 H      2.807575    8.706890   20.040829    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999574    8.775996   19.010024    ( 0.0000,  0.0000,  0.0000)
  61 H      0.629288    7.876620   20.422153    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982341    8.500328   18.963997    ( 0.0000,  0.0000,  0.0000)
  63 H      4.714488    5.663156   20.329724    ( 0.0000,  0.0000,  0.0000)
  64 H      4.601300    7.223382   20.542951    ( 0.0000,  0.0000,  0.0000)
  65 O      7.431632    2.108805   19.994894    ( 0.0000,  0.0000,  0.0000)
  66 O      3.793660    4.106846   19.501710    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107888    8.706345   19.929439    ( 0.0000,  0.0000,  0.0000)
  68 O      4.795649    2.292890   20.861316    ( 0.0000,  0.0000,  0.0000)
  69 O      0.031144    6.763501   21.084342    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830299    8.756540   19.991093    ( 0.0000,  0.0000,  0.0000)
  71 O      1.147638    4.446949   19.966732    ( 0.0000,  0.0000,  0.0000)
  72 O      5.098163    6.409260   20.849598    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:50:23  -6.09   +inf  -266.693732    2             
iter:   2  11:51:26  -5.81  -3.92  -266.693825    2             
iter:   3  11:52:29  -6.74  -3.97  -266.693428    2             
iter:   4  11:53:32  -7.49  -4.93  -266.693426    2             

Converged after 4 iterations.

Dipole moment: (28.881869, 26.497424, 0.023543) |e|*Ang

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

Kinetic:       -620.677291
Potential:     +465.338376
External:        +0.000000
XC:            -122.033345
Entropy (-ST):   -0.552616
Local:          +10.955141
--------------------------
Free energy:   -266.969734
Extrapolated:  -266.693426

Fermi level: -2.30462

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.55148    0.23048
  0   295     -2.51103    0.22184
  0   296     -2.49189    0.21669
  0   297     -2.34177    0.14796

  1   294     -2.60784    0.23850
  1   295     -2.58884    0.23623
  1   296     -2.54213    0.22873
  1   297     -2.43273    0.19566



Forces in eV/Ang:
  0 Cu    0.00184    0.00096    0.04013
  1 Cu    0.00084   -0.00043    0.04696
  2 Cu   -0.00183   -0.00049    0.04135
  3 Cu    0.00150    0.00202    0.04616
  4 Cu    0.01288    0.00097   -0.00706
  5 Cu    0.01224    0.00674   -0.01535
  6 Cu    0.00644    0.00411   -0.01226
  7 Cu    0.00418    0.00370   -0.00620
  8 Cu   -0.01423   -0.00617   -0.00993
  9 Cu   -0.00814   -0.00580    0.00005
 10 Cu    0.00143   -0.00586   -0.00440
 11 Cu    0.00697   -0.00853   -0.00803
 12 Cu   -0.01229   -0.00553    0.02381
 13 Cu   -0.01051   -0.00161    0.01086
 14 Cu    0.01212    0.04081   -0.19492
 15 Cu   -0.01709   -0.02538   -0.04208
 16 Cu   -0.00079    0.00091    0.04425
 17 Cu    0.00205    0.00283    0.03724
 18 Cu   -0.00067    0.00082    0.04298
 19 Cu   -0.00089    0.00259    0.04337
 20 Cu    0.00799   -0.00626   -0.02041
 21 Cu    0.00672    0.00350   -0.00129
 22 Cu    0.00340    0.00625   -0.01523
 23 Cu   -0.00293    0.02100   -0.02035
 24 Cu   -0.00124    0.00428    0.00621
 25 Cu    0.00220    0.00256    0.00200
 26 Cu   -0.00267    0.00297    0.00509
 27 Cu   -0.00352   -0.00531    0.01513
 28 Cu   -0.00453    0.00318    0.01970
 29 Cu   -0.00571   -0.00010    0.01653
 30 Cu    0.00084    0.00171    0.04479
 31 Cu   -0.00191   -0.00139    0.04019
 32 Cu    0.01299    0.01080    0.00283
 33 Cu    0.00749    0.00040   -0.02503
 34 Cu    0.00313   -0.00223    0.00019
 35 Cu   -0.00566   -0.00134   -0.00191
 36 Cu   -0.00426   -0.00482    0.01069
 37 Cu   -0.00702    0.00172    0.02101
 38 Cu    0.00219    0.00325    0.04576
 39 Cu   -0.00059    0.00082    0.04583
 40 Cu    0.00481   -0.00066   -0.02744
 41 Cu    0.01589   -0.01006   -0.01792
 42 Cu    0.01541    0.00302   -0.01035
 43 Cu   -0.00488    0.00375   -0.00140
 44 Cu   -0.00278    0.00525    0.00694
 45 Cu   -0.00221    0.00141    0.02552
 46 Cu   -0.00226   -0.00757    0.01914
 47 Cu   -0.00765   -0.00725    0.01892
 48 H    -0.05855    0.01596    0.02367
 49 H     0.04201    0.02528   -0.05292
 50 H    -0.06829    0.13498   -0.18694
 51 H    -0.08133   -0.08804   -0.16938
 52 H     0.21919    0.02780    0.82018
 53 H     0.04253   -0.00870   -0.01247
 54 H    -0.00915    0.00093   -0.01667
 55 H    -0.11146    0.08272   -0.18654
 56 H     0.14927   -0.37717    0.05981
 57 H    -0.00652   -0.00557   -0.00077
 58 H    -0.00290   -0.03225   -0.00899
 59 H     0.02415    0.03320    0.00736
 60 H     0.02802    0.01065    0.00602
 61 H     0.02469    0.04843   -0.02705
 62 H     0.01834    0.04018   -0.00846
 63 H     0.02222    0.03687   -0.11325
 64 H    -0.02421    0.00640   -0.01154
 65 O    -0.05577   -0.00265    0.04427
 66 O    -0.04715   -0.22899   -0.12531
 67 O     0.00571    0.03081    0.00632
 68 O    -0.08487    0.17701   -0.31564
 69 O    -0.01073   -0.04277    0.01462
 70 O     0.00690    0.06320    0.04306
 71 O     0.07033   -0.02114   -0.03026
 72 O    -0.06219   -0.04275    0.02340

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.183677    1.488998   14.201388    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.461889    3.707954   14.199011    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.745386    1.487837   14.202733    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029644    3.709480   14.203700    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.327653    4.449592   16.302902    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.041584    2.229459   16.320726    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.749187    4.441178   16.331153    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.476918    2.237383   16.331950    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.744927    5.926514   14.206190    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.032330    8.158707   14.195176    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.315181    5.932202   14.201647    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.600235    8.161120   14.194267    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.612963    6.680067   16.296991    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.324873    8.907403   16.298420    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.036796    6.677680   16.294150    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.312811    1.485498   14.199650    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.602272    3.709138   14.196791    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.185563    4.453169   16.300705    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612041    2.226476   16.294541    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.176988    5.932806   14.196754    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461864    8.156816   14.190642    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.753236    8.904902   16.282850    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.466507    6.679378   16.300276    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.186577    8.909202   16.281210    ( 0.0000,  0.0000,  0.0000)
  48 H      0.268232    1.235676   20.065334    ( 0.0000,  0.0000,  0.0000)
  49 H      7.162803    2.102854   19.034851    ( 0.0000,  0.0000,  0.0000)
  50 H      5.799300    2.193943   20.733893    ( 0.0000,  0.0000,  0.0000)
  51 H      2.813341    4.234357   19.813160    ( 0.0000,  0.0000,  0.0000)
  52 H      3.720425    3.943034   18.461591    ( 0.0000,  0.0000,  0.0000)
  53 H      0.652255    3.561958   20.077484    ( 0.0000,  0.0000,  0.0000)
  54 H      0.945007    4.684811   19.018492    ( 0.0000,  0.0000,  0.0000)
  55 H      4.424916    1.366330   20.637832    ( 0.0000,  0.0000,  0.0000)
  56 H      4.287128    3.198633   20.113210    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433366    5.897430   20.794765    ( 0.0000,  0.0000,  0.0000)
  58 H      6.738805    6.641135   20.966422    ( 0.0000,  0.0000,  0.0000)
  59 H      2.807701    8.706969   20.040862    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999708    8.776063   19.010036    ( 0.0000,  0.0000,  0.0000)
  61 H      0.629284    7.876622   20.422134    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982347    8.500314   18.963990    ( 0.0000,  0.0000,  0.0000)
  63 H      4.714461    5.663145   20.329452    ( 0.0000,  0.0000,  0.0000)
  64 H      4.601106    7.223376   20.542971    ( 0.0000,  0.0000,  0.0000)
  65 O      7.431771    2.108782   19.995237    ( 0.0000,  0.0000,  0.0000)
  66 O      3.793703    4.106321   19.501382    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107864    8.706380   19.929472    ( 0.0000,  0.0000,  0.0000)
  68 O      4.795935    2.292928   20.861505    ( 0.0000,  0.0000,  0.0000)
  69 O      0.031083    6.763332   21.084320    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830188    8.756402   19.991338    ( 0.0000,  0.0000,  0.0000)
  71 O      1.147760    4.446957   19.966671    ( 0.0000,  0.0000,  0.0000)
  72 O      5.098084    6.409047   20.849624    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:59:45  -6.10   +inf  -266.693666    3             
iter:   2  12:00:48  -6.39  -4.17  -266.693509    2             
iter:   3  12:01:51  -7.20  -4.24  -266.693488    2             
iter:   4  12:02:54  -7.36  -4.79  -266.693489    2             
iter:   5  12:03:58  -7.80  -5.03  -266.693484    2             

Converged after 5 iterations.

Dipole moment: (28.891169, 26.493964, 0.023024) |e|*Ang

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

Kinetic:       -620.706120
Potential:     +465.359582
External:        +0.000000
XC:            -122.026511
Entropy (-ST):   -0.552622
Local:          +10.955876
--------------------------
Free energy:   -266.969795
Extrapolated:  -266.693484

Fermi level: -2.30523

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.55207    0.23047
  0   295     -2.51165    0.22184
  0   296     -2.49250    0.21669
  0   297     -2.34240    0.14797

  1   294     -2.60848    0.23851
  1   295     -2.58946    0.23623
  1   296     -2.54277    0.22873
  1   297     -2.43328    0.19563



Forces in eV/Ang:
  0 Cu    0.00176    0.00107    0.03947
  1 Cu    0.00059   -0.00022    0.04624
  2 Cu   -0.00157   -0.00037    0.04061
  3 Cu    0.00169    0.00223    0.04550
  4 Cu    0.01275    0.00119   -0.00742
  5 Cu    0.01246    0.00687   -0.01563
  6 Cu    0.00617    0.00424   -0.01274
  7 Cu    0.00388    0.00382   -0.00650
  8 Cu   -0.01410   -0.00635   -0.00949
  9 Cu   -0.00812   -0.00544   -0.00001
 10 Cu    0.00134   -0.00607   -0.00409
 11 Cu    0.00681   -0.00823   -0.00795
 12 Cu   -0.01202   -0.00533    0.02385
 13 Cu   -0.01015   -0.00207    0.01124
 14 Cu    0.01188    0.04135   -0.19562
 15 Cu   -0.01729   -0.02552   -0.04235
 16 Cu   -0.00100    0.00079    0.04342
 17 Cu    0.00213    0.00260    0.03642
 18 Cu   -0.00074    0.00073    0.04231
 19 Cu   -0.00116    0.00237    0.04264
 20 Cu    0.00771   -0.00637   -0.02051
 21 Cu    0.00631    0.00348   -0.00150
 22 Cu    0.00347    0.00619   -0.01550
 23 Cu   -0.00302    0.02127   -0.02031
 24 Cu   -0.00148    0.00402    0.00694
 25 Cu    0.00209    0.00270    0.00262
 26 Cu   -0.00260    0.00255    0.00595
 27 Cu   -0.00351   -0.00507    0.01505
 28 Cu   -0.00468    0.00284    0.02078
 29 Cu   -0.00579    0.00046    0.01669
 30 Cu    0.00065    0.00184    0.04405
 31 Cu   -0.00184   -0.00119    0.03935
 32 Cu    0.01306    0.01098    0.00256
 33 Cu    0.00781    0.00059   -0.02543
 34 Cu    0.00305   -0.00243    0.00059
 35 Cu   -0.00551   -0.00094   -0.00150
 36 Cu   -0.00423   -0.00462    0.01051
 37 Cu   -0.00721    0.00158    0.02312
 38 Cu    0.00249    0.00311    0.04497
 39 Cu   -0.00038    0.00060    0.04513
 40 Cu    0.00516   -0.00077   -0.02758
 41 Cu    0.01580   -0.01028   -0.01804
 42 Cu    0.01571    0.00296   -0.01054
 43 Cu   -0.00471    0.00387   -0.00077
 44 Cu   -0.00261    0.00494    0.00763
 45 Cu   -0.00203    0.00081    0.02655
 46 Cu   -0.00214   -0.00719    0.01896
 47 Cu   -0.00770   -0.00766    0.01934
 48 H    -0.05446    0.01009    0.02421
 49 H     0.04885    0.02581   -0.02807
 50 H    -0.05622    0.13361   -0.18872
 51 H    -0.08337   -0.08788   -0.16823
 52 H     0.21860    0.02795    0.81974
 53 H     0.04266   -0.00841   -0.01258
 54 H    -0.00952    0.00124   -0.01761
 55 H    -0.10734    0.09090   -0.18401
 56 H     0.15044   -0.37786    0.06011
 57 H    -0.00362   -0.01222   -0.00302
 58 H    -0.00237   -0.03230   -0.00900
 59 H     0.01551    0.03240    0.00775
 60 H     0.02619    0.01025    0.01716
 61 H     0.02518    0.04944   -0.02759
 62 H     0.01847    0.04080   -0.00635
 63 H     0.02242    0.03644   -0.11320
 64 H    -0.01954   -0.00058   -0.00857
 65 O    -0.07085    0.00718    0.00669
 66 O    -0.04480   -0.22590   -0.12691
 67 O     0.00464    0.02795    0.00310
 68 O    -0.10856    0.16612   -0.31989
 69 O    -0.01603   -0.03291    0.01682
 70 O     0.02279    0.06528    0.02604
 71 O     0.07027   -0.02263   -0.03004
 72 O    -0.06787   -0.03367    0.01930

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.183679    1.489002   14.201390    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.461888    3.707954   14.199013    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.745385    1.487839   14.202734    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029643    3.709481   14.203701    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.327649    4.449597   16.302905    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.041581    2.229464   16.320738    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.749186    4.441182   16.331149    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.476917    2.237386   16.331959    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.744926    5.926516   14.206193    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.032329    8.158709   14.195176    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.315179    5.932205   14.201647    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.600234    8.161125   14.194266    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.612961    6.680073   16.296990    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.324871    8.907410   16.298424    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.036794    6.677685   16.294154    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.312808    1.485502   14.199653    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.602270    3.709139   14.196790    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.185558    4.453175   16.300702    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612039    2.226481   16.294542    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.176988    5.932809   14.196752    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461863    8.156819   14.190643    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.753235    8.904906   16.282852    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.466504    6.679383   16.300277    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.186576    8.909207   16.281213    ( 0.0000,  0.0000,  0.0000)
  48 H      0.268226    1.235678   20.065340    ( 0.0000,  0.0000,  0.0000)
  49 H      7.162805    2.102854   19.034858    ( 0.0000,  0.0000,  0.0000)
  50 H      5.799306    2.193939   20.733909    ( 0.0000,  0.0000,  0.0000)
  51 H      2.813341    4.234334   19.813113    ( 0.0000,  0.0000,  0.0000)
  52 H      3.720461    3.942969   18.461567    ( 0.0000,  0.0000,  0.0000)
  53 H      0.652267    3.561955   20.077484    ( 0.0000,  0.0000,  0.0000)
  54 H      0.944999    4.684812   19.018494    ( 0.0000,  0.0000,  0.0000)
  55 H      4.424919    1.366328   20.637845    ( 0.0000,  0.0000,  0.0000)
  56 H      4.287128    3.198628   20.113209    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433363    5.897426   20.794771    ( 0.0000,  0.0000,  0.0000)
  58 H      6.738799    6.641126   20.966419    ( 0.0000,  0.0000,  0.0000)
  59 H      2.807702    8.706974   20.040865    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999716    8.776068   19.010048    ( 0.0000,  0.0000,  0.0000)
  61 H      0.629284    7.876624   20.422132    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982348    8.500314   18.963993    ( 0.0000,  0.0000,  0.0000)
  63 H      4.714461    5.663146   20.329433    ( 0.0000,  0.0000,  0.0000)
  64 H      4.601093    7.223371   20.542974    ( 0.0000,  0.0000,  0.0000)
  65 O      7.431770    2.108787   19.995234    ( 0.0000,  0.0000,  0.0000)
  66 O      3.793708    4.106280   19.501357    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107861    8.706379   19.929472    ( 0.0000,  0.0000,  0.0000)
  68 O      4.795939    2.292922   20.861517    ( 0.0000,  0.0000,  0.0000)
  69 O      0.031076    6.763325   21.084320    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830191    8.756393   19.991345    ( 0.0000,  0.0000,  0.0000)
  71 O      1.147770    4.446956   19.966665    ( 0.0000,  0.0000,  0.0000)
  72 O      5.098073    6.409032   20.849622    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:09:08  -6.17   +inf  -266.693789    2             
iter:   2  12:10:11  -6.26  -4.15  -266.693556    2             
iter:   3  12:11:14  -7.09  -4.21  -266.693505    2             
iter:   4  12:12:17  -7.24  -4.98  -266.693490    2             
iter:   5  12:13:21  -8.34  -5.50  -266.693491    2             

Converged after 5 iterations.

Dipole moment: (28.891573, 26.493359, 0.023007) |e|*Ang

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

Kinetic:       -620.713768
Potential:     +465.365168
External:        +0.000000
XC:            -122.027005
Entropy (-ST):   -0.552616
Local:          +10.958422
--------------------------
Free energy:   -266.969799
Extrapolated:  -266.693491

Fermi level: -2.30516

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.55202    0.23048
  0   295     -2.51160    0.22185
  0   296     -2.49244    0.21670
  0   297     -2.34233    0.14797

  1   294     -2.60840    0.23850
  1   295     -2.58937    0.23623
  1   296     -2.54270    0.22873
  1   297     -2.43323    0.19564



Forces in eV/Ang:
  0 Cu    0.00191    0.00040    0.03968
  1 Cu    0.00110   -0.00032    0.04660
  2 Cu   -0.00212   -0.00106    0.04092
  3 Cu    0.00131    0.00212    0.04578
  4 Cu    0.01293    0.00148   -0.00698
  5 Cu    0.01196    0.00646   -0.01543
  6 Cu    0.00669    0.00454   -0.01227
  7 Cu    0.00455    0.00342   -0.00629
  8 Cu   -0.01458   -0.00599   -0.00969
  9 Cu   -0.00850   -0.00515    0.00028
 10 Cu    0.00148   -0.00566   -0.00400
 11 Cu    0.00732   -0.00790   -0.00776
 12 Cu   -0.01239   -0.00483    0.02331
 13 Cu   -0.01085   -0.00061    0.01096
 14 Cu    0.01199    0.04088   -0.19485
 15 Cu   -0.01702   -0.02428   -0.04212
 16 Cu   -0.00059    0.00149    0.04394
 17 Cu    0.00197    0.00271    0.03689
 18 Cu   -0.00058    0.00139    0.04258
 19 Cu   -0.00058    0.00249    0.04296
 20 Cu    0.00824   -0.00667   -0.02055
 21 Cu    0.00698    0.00389   -0.00123
 22 Cu    0.00328    0.00660   -0.01524
 23 Cu   -0.00288    0.02109   -0.02029
 24 Cu   -0.00097    0.00385    0.00643
 25 Cu    0.00243    0.00264    0.00222
 26 Cu   -0.00280    0.00254    0.00533
 27 Cu   -0.00367   -0.00550    0.01427
 28 Cu   -0.00448    0.00281    0.01908
 29 Cu   -0.00552   -0.00036    0.01613
 30 Cu    0.00107    0.00110    0.04441
 31 Cu   -0.00198   -0.00130    0.03988
 32 Cu    0.01288    0.01057    0.00285
 33 Cu    0.00711    0.00090   -0.02492
 34 Cu    0.00331   -0.00199    0.00044
 35 Cu   -0.00589   -0.00060   -0.00169
 36 Cu   -0.00428   -0.00426    0.01014
 37 Cu   -0.00712    0.00250    0.02124
 38 Cu    0.00193    0.00380    0.04542
 39 Cu   -0.00081    0.00073    0.04539
 40 Cu    0.00444   -0.00106   -0.02757
 41 Cu    0.01597   -0.01058   -0.01801
 42 Cu    0.01519    0.00336   -0.01025
 43 Cu   -0.00540    0.00385   -0.00124
 44 Cu   -0.00310    0.00483    0.00719
 45 Cu   -0.00223    0.00126    0.02566
 46 Cu   -0.00259   -0.00794    0.01865
 47 Cu   -0.00788   -0.00758    0.01808
 48 H    -0.05407    0.00979    0.02329
 49 H     0.04863    0.02642   -0.02743
 50 H    -0.05555    0.13342   -0.19030
 51 H    -0.08329   -0.08643   -0.16646
 52 H     0.21746    0.03121    0.82036
 53 H     0.04183   -0.00846   -0.01261
 54 H    -0.00902    0.00115   -0.01780
 55 H    -0.10775    0.09129   -0.18453
 56 H     0.15058   -0.37807    0.06088
 57 H    -0.00329   -0.01246   -0.00353
 58 H    -0.00229   -0.03167   -0.00883
 59 H     0.01506    0.03204    0.00712
 60 H     0.02589    0.00991    0.01737
 61 H     0.02544    0.04962   -0.02760
 62 H     0.01850    0.04078   -0.00638
 63 H     0.02207    0.03598   -0.11225
 64 H    -0.01833   -0.00061   -0.00859
 65 O    -0.07890    0.01256   -0.00779
 66 O    -0.04433   -0.21644   -0.12996
 67 O     0.00573    0.02894    0.00304
 68 O    -0.12085    0.16451   -0.32436
 69 O    -0.01823   -0.02695    0.01742
 70 O     0.02794    0.06488    0.01942
 71 O     0.06970   -0.02173   -0.02885
 72 O    -0.06998   -0.03039    0.01863

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.183680    1.489010   14.201394    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.461885    3.707955   14.199019    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.745385    1.487844   14.202737    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029640    3.709484   14.203702    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.327643    4.449608   16.302912    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.041574    2.229475   16.320761    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.749185    4.441191   16.331141    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.476914    2.237393   16.331978    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.744923    5.926520   14.206201    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.032326    8.158714   14.195176    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.315176    5.932211   14.201646    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.600233    8.161137   14.194265    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.612955    6.680086   16.296989    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.324867    8.907423   16.298430    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.036790    6.677695   16.294160    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.312802    1.485509   14.199658    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.602264    3.709142   14.196788    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.185546    4.453187   16.300694    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612034    2.226490   16.294545    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.176986    5.932815   14.196749    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461861    8.156825   14.190644    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.753232    8.904914   16.282857    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.466498    6.679391   16.300279    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.186573    8.909219   16.281219    ( 0.0000,  0.0000,  0.0000)
  48 H      0.268215    1.235682   20.065351    ( 0.0000,  0.0000,  0.0000)
  49 H      7.162810    2.102855   19.034872    ( 0.0000,  0.0000,  0.0000)
  50 H      5.799317    2.193929   20.733938    ( 0.0000,  0.0000,  0.0000)
  51 H      2.813342    4.234287   19.813021    ( 0.0000,  0.0000,  0.0000)
  52 H      3.720530    3.942841   18.461519    ( 0.0000,  0.0000,  0.0000)
  53 H      0.652290    3.561949   20.077486    ( 0.0000,  0.0000,  0.0000)
  54 H      0.944983    4.684814   19.018497    ( 0.0000,  0.0000,  0.0000)
  55 H      4.424926    1.366325   20.637871    ( 0.0000,  0.0000,  0.0000)
  56 H      4.287128    3.198620   20.113207    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433358    5.897418   20.794781    ( 0.0000,  0.0000,  0.0000)
  58 H      6.738786    6.641107   20.966414    ( 0.0000,  0.0000,  0.0000)
  59 H      2.807705    8.706984   20.040871    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999733    8.776077   19.010071    ( 0.0000,  0.0000,  0.0000)
  61 H      0.629284    7.876626   20.422129    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982350    8.500313   18.963997    ( 0.0000,  0.0000,  0.0000)
  63 H      4.714460    5.663148   20.329397    ( 0.0000,  0.0000,  0.0000)
  64 H      4.601070    7.223362   20.542981    ( 0.0000,  0.0000,  0.0000)
  65 O      7.431764    2.108801   19.995217    ( 0.0000,  0.0000,  0.0000)
  66 O      3.793720    4.106204   19.501304    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107856    8.706379   19.929471    ( 0.0000,  0.0000,  0.0000)
  68 O      4.795939    2.292909   20.861540    ( 0.0000,  0.0000,  0.0000)
  69 O      0.031060    6.763314   21.084320    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830201    8.756375   19.991353    ( 0.0000,  0.0000,  0.0000)
  71 O      1.147788    4.446956   19.966655    ( 0.0000,  0.0000,  0.0000)
  72 O      5.098050    6.409004   20.849616    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:15:14  -6.95   +inf  -266.693613    2             
iter:   2  12:16:17  -6.60  -4.30  -266.693509    2             
iter:   3  12:17:20  -7.49  -4.41  -266.693503    2             

Converged after 3 iterations.

Dipole moment: (28.892885, 26.492750, 0.022518) |e|*Ang

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

Kinetic:       -620.697051
Potential:     +465.349937
External:        +0.000000
XC:            -122.028668
Entropy (-ST):   -0.552610
Local:          +10.958585
--------------------------
Free energy:   -266.969808
Extrapolated:  -266.693503

Fermi level: -2.30534

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.55217    0.23047
  0   295     -2.51176    0.22184
  0   296     -2.49261    0.21669
  0   297     -2.34250    0.14797

  1   294     -2.60858    0.23850
  1   295     -2.58957    0.23623
  1   296     -2.54288    0.22873
  1   297     -2.43344    0.19566



Forces in eV/Ang:
  0 Cu    0.00198    0.00007    0.04013
  1 Cu    0.00136   -0.00030    0.04713
  2 Cu   -0.00237   -0.00138    0.04139
  3 Cu    0.00112    0.00214    0.04630
  4 Cu    0.01304    0.00166   -0.00649
  5 Cu    0.01174    0.00629   -0.01511
  6 Cu    0.00683    0.00476   -0.01180
  7 Cu    0.00486    0.00327   -0.00595
  8 Cu   -0.01499   -0.00589   -0.00894
  9 Cu   -0.00876   -0.00496    0.00078
 10 Cu    0.00159   -0.00559   -0.00339
 11 Cu    0.00773   -0.00777   -0.00719
 12 Cu   -0.01177   -0.00533    0.02428
 13 Cu   -0.00980   -0.00115    0.01219
 14 Cu    0.01224    0.04085   -0.19434
 15 Cu   -0.01763   -0.02476   -0.04100
 16 Cu   -0.00041    0.00184    0.04448
 17 Cu    0.00191    0.00271    0.03734
 18 Cu   -0.00052    0.00173    0.04310
 19 Cu   -0.00037    0.00248    0.04338
 20 Cu    0.00846   -0.00685   -0.02032
 21 Cu    0.00733    0.00402   -0.00089
 22 Cu    0.00318    0.00677   -0.01489
 23 Cu   -0.00278    0.02091   -0.01987
 24 Cu   -0.00065    0.00370    0.00708
 25 Cu    0.00271    0.00236    0.00272
 26 Cu   -0.00287    0.00228    0.00593
 27 Cu   -0.00386   -0.00549    0.01553
 28 Cu   -0.00427    0.00315    0.02087
 29 Cu   -0.00509   -0.00005    0.01711
 30 Cu    0.00123    0.00083    0.04485
 31 Cu   -0.00205   -0.00130    0.04039
 32 Cu    0.01278    0.01039    0.00315
 33 Cu    0.00681    0.00111   -0.02447
 34 Cu    0.00361   -0.00191    0.00123
 35 Cu   -0.00591   -0.00047   -0.00087
 36 Cu   -0.00502   -0.00469    0.01103
 37 Cu   -0.00742    0.00230    0.02264
 38 Cu    0.00169    0.00412    0.04591
 39 Cu   -0.00096    0.00072    0.04580
 40 Cu    0.00413   -0.00124   -0.02736
 41 Cu    0.01606   -0.01076   -0.01783
 42 Cu    0.01496    0.00352   -0.00992
 43 Cu   -0.00571    0.00358   -0.00066
 44 Cu   -0.00329    0.00463    0.00779
 45 Cu   -0.00189    0.00125    0.02711
 46 Cu   -0.00270   -0.00763    0.01939
 47 Cu   -0.00839   -0.00729    0.01976
 48 H    -0.05432    0.01032    0.02364
 49 H     0.04826    0.02634   -0.02886
 50 H    -0.05606    0.13354   -0.18976
 51 H    -0.08355   -0.08705   -0.16662
 52 H     0.21749    0.03020    0.82026
 53 H     0.04207   -0.00842   -0.01255
 54 H    -0.00914    0.00128   -0.01796
 55 H    -0.10770    0.09089   -0.18429
 56 H     0.15048   -0.37804    0.06048
 57 H    -0.00345   -0.01246   -0.00338
 58 H    -0.00231   -0.03207   -0.00884
 59 H     0.01536    0.03207    0.00731
 60 H     0.02598    0.00999    0.01680
 61 H     0.02551    0.04967   -0.02766
 62 H     0.01845    0.04070   -0.00665
 63 H     0.02210    0.03557   -0.11264
 64 H    -0.01838   -0.00098   -0.00839
 65 O    -0.07556    0.01011   -0.00067
 66 O    -0.04477   -0.22378   -0.12953
 67 O     0.00545    0.02861    0.00323
 68 O    -0.11581    0.16511   -0.32131
 69 O    -0.01729   -0.03023    0.01725
 70 O     0.02558    0.06511    0.02200
 71 O     0.07029   -0.02240   -0.02941
 72 O    -0.06921   -0.03137    0.01898

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.183683    1.489021   14.201400    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.461881    3.707958   14.199028    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.745384    1.487851   14.202743    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029637    3.709487   14.203705    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.327633    4.449624   16.302923    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.041564    2.229492   16.320797    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.749184    4.441204   16.331131    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.476910    2.237404   16.332007    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.744919    5.926525   14.206214    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.032323    8.158721   14.195177    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.315172    5.932220   14.201645    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.600230    8.161155   14.194263    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.612946    6.680104   16.296987    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.324861    8.907444   16.298441    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.036785    6.677710   16.294170    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.312793    1.485521   14.199667    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.602256    3.709146   14.196786    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.185528    4.453205   16.300684    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612027    2.226505   16.294549    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.176984    5.932825   14.196744    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461859    8.156835   14.190645    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.753228    8.904927   16.282864    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.466488    6.679404   16.300283    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.186569    8.909237   16.281229    ( 0.0000,  0.0000,  0.0000)
  48 H      0.268199    1.235687   20.065368    ( 0.0000,  0.0000,  0.0000)
  49 H      7.162817    2.102856   19.034892    ( 0.0000,  0.0000,  0.0000)
  50 H      5.799334    2.193914   20.733983    ( 0.0000,  0.0000,  0.0000)
  51 H      2.813342    4.234218   19.812883    ( 0.0000,  0.0000,  0.0000)
  52 H      3.720635    3.942650   18.461447    ( 0.0000,  0.0000,  0.0000)
  53 H      0.652325    3.561940   20.077488    ( 0.0000,  0.0000,  0.0000)
  54 H      0.944959    4.684816   19.018502    ( 0.0000,  0.0000,  0.0000)
  55 H      4.424936    1.366320   20.637911    ( 0.0000,  0.0000,  0.0000)
  56 H      4.287128    3.198607   20.113204    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433349    5.897406   20.794796    ( 0.0000,  0.0000,  0.0000)
  58 H      6.738767    6.641078   20.966405    ( 0.0000,  0.0000,  0.0000)
  59 H      2.807710    8.706999   20.040880    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999758    8.776091   19.010105    ( 0.0000,  0.0000,  0.0000)
  61 H      0.629284    7.876629   20.422123    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982352    8.500312   18.964003    ( 0.0000,  0.0000,  0.0000)
  63 H      4.714458    5.663152   20.329341    ( 0.0000,  0.0000,  0.0000)
  64 H      4.601035    7.223347   20.542992    ( 0.0000,  0.0000,  0.0000)
  65 O      7.431755    2.108822   19.995193    ( 0.0000,  0.0000,  0.0000)
  66 O      3.793736    4.106088   19.501224    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107848    8.706380   19.929470    ( 0.0000,  0.0000,  0.0000)
  68 O      4.795939    2.292888   20.861575    ( 0.0000,  0.0000,  0.0000)
  69 O      0.031037    6.763297   21.084321    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830217    8.756347   19.991366    ( 0.0000,  0.0000,  0.0000)
  71 O      1.147815    4.446956   19.966640    ( 0.0000,  0.0000,  0.0000)
  72 O      5.098016    6.408963   20.849608    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:20:12  -6.70   +inf  -266.693552    2             
iter:   2  12:21:15  -6.59  -4.26  -266.693603    2             
iter:   3  12:22:18  -7.34  -4.45  -266.693511    2             
iter:   4  12:23:21  -7.86  -4.93  -266.693509    2             

Converged after 4 iterations.

Dipole moment: (28.895100, 26.491738, 0.023244) |e|*Ang

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

Kinetic:       -620.721182
Potential:     +465.372254
External:        +0.000000
XC:            -122.026920
Entropy (-ST):   -0.552622
Local:          +10.958650
--------------------------
Free energy:   -266.969820
Extrapolated:  -266.693509

Fermi level: -2.30516

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.55203    0.23048
  0   295     -2.51161    0.22185
  0   296     -2.49245    0.21670
  0   297     -2.34234    0.14797

  1   294     -2.60841    0.23850
  1   295     -2.58936    0.23623
  1   296     -2.54271    0.22873
  1   297     -2.43318    0.19562



Forces in eV/Ang:
  0 Cu    0.00193    0.00033    0.03926
  1 Cu    0.00120   -0.00032    0.04619
  2 Cu   -0.00221   -0.00118    0.04049
  3 Cu    0.00125    0.00212    0.04538
  4 Cu    0.01296    0.00158   -0.00714
  5 Cu    0.01187    0.00639   -0.01564
  6 Cu    0.00678    0.00466   -0.01241
  7 Cu    0.00470    0.00333   -0.00650
  8 Cu   -0.01473   -0.00600   -0.01004
  9 Cu   -0.00854   -0.00495    0.00014
 10 Cu    0.00147   -0.00560   -0.00424
 11 Cu    0.00740   -0.00771   -0.00788
 12 Cu   -0.01236   -0.00487    0.02282
 13 Cu   -0.01071   -0.00050    0.01023
 14 Cu    0.01190    0.04108   -0.19534
 15 Cu   -0.01703   -0.02407   -0.04296
 16 Cu   -0.00052    0.00160    0.04355
 17 Cu    0.00195    0.00270    0.03646
 18 Cu   -0.00057    0.00149    0.04219
 19 Cu   -0.00049    0.00249    0.04253
 20 Cu    0.00832   -0.00675   -0.02074
 21 Cu    0.00712    0.00400   -0.00137
 22 Cu    0.00324    0.00669   -0.01539
 23 Cu   -0.00282    0.02097   -0.02056
 24 Cu   -0.00080    0.00363    0.00611
 25 Cu    0.00253    0.00251    0.00204
 26 Cu   -0.00282    0.00219    0.00499
 27 Cu   -0.00359   -0.00588    0.01369
 28 Cu   -0.00445    0.00259    0.01861
 29 Cu   -0.00558   -0.00072    0.01559
 30 Cu    0.00112    0.00101    0.04397
 31 Cu   -0.00201   -0.00128    0.03947
 32 Cu    0.01283    0.01053    0.00267
 33 Cu    0.00698    0.00102   -0.02508
 34 Cu    0.00345   -0.00205   -0.00004
 35 Cu   -0.00582   -0.00040   -0.00193
 36 Cu   -0.00407   -0.00430    0.00973
 37 Cu   -0.00710    0.00268    0.02087
 38 Cu    0.00182    0.00392    0.04502
 39 Cu   -0.00088    0.00072    0.04497
 40 Cu    0.00430   -0.00114   -0.02779
 41 Cu    0.01602   -0.01068   -0.01822
 42 Cu    0.01510    0.00345   -0.01042
 43 Cu   -0.00547    0.00373   -0.00133
 44 Cu   -0.00317    0.00462    0.00689
 45 Cu   -0.00221    0.00103    0.02512
 46 Cu   -0.00246   -0.00829    0.01814
 47 Cu   -0.00788   -0.00779    0.01745
 48 H    -0.05451    0.01049    0.02326
 49 H     0.04770    0.02643   -0.03067
 50 H    -0.05663    0.13346   -0.18984
 51 H    -0.08312   -0.08706   -0.16688
 52 H     0.21748    0.03023    0.82014
 53 H     0.04217   -0.00814   -0.01275
 54 H    -0.00922    0.00138   -0.01830
 55 H    -0.10784    0.09048   -0.18436
 56 H     0.15033   -0.37807    0.06023
 57 H    -0.00341   -0.01249   -0.00342
 58 H    -0.00236   -0.03194   -0.00887
 59 H     0.01570    0.03197    0.00717
 60 H     0.02622    0.00994    0.01614
 61 H     0.02540    0.04961   -0.02764
 62 H     0.01840    0.04062   -0.00694
 63 H     0.02164    0.03488   -0.11335
 64 H    -0.01817   -0.00146   -0.00831
 65 O    -0.07647    0.01067   -0.00225
 66 O    -0.04403   -0.22147   -0.12872
 67 O     0.00538    0.02877    0.00388
 68 O    -0.11696    0.16409   -0.32186
 69 O    -0.01780   -0.02865    0.01745
 70 O     0.02654    0.06512    0.02161
 71 O     0.06990   -0.02265   -0.02868
 72 O    -0.06994   -0.02937    0.01893

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.183686    1.489037   14.201407    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.461876    3.707961   14.199040    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.745383    1.487861   14.202750    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029633    3.709492   14.203708    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.327620    4.449645   16.302936    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.041551    2.229516   16.320844    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.749182    4.441221   16.331117    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.476905    2.237420   16.332044    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.744914    5.926532   14.206230    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.032319    8.158730   14.195177    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.315166    5.932232   14.201643    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.600226    8.161178   14.194261    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.612934    6.680128   16.296984    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.324853    8.907472   16.298454    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.036778    6.677730   16.294183    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.312781    1.485537   14.199677    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.602245    3.709152   14.196783    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.185504    4.453228   16.300670    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612018    2.226525   16.294553    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.176980    5.932838   14.196737    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461855    8.156847   14.190647    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.753223    8.904943   16.282873    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.466474    6.679421   16.300287    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.186564    8.909260   16.281241    ( 0.0000,  0.0000,  0.0000)
  48 H      0.268177    1.235695   20.065390    ( 0.0000,  0.0000,  0.0000)
  49 H      7.162825    2.102857   19.034917    ( 0.0000,  0.0000,  0.0000)
  50 H      5.799355    2.193894   20.734043    ( 0.0000,  0.0000,  0.0000)
  51 H      2.813343    4.234125   19.812698    ( 0.0000,  0.0000,  0.0000)
  52 H      3.720775    3.942394   18.461350    ( 0.0000,  0.0000,  0.0000)
  53 H      0.652371    3.561929   20.077491    ( 0.0000,  0.0000,  0.0000)
  54 H      0.944926    4.684819   19.018508    ( 0.0000,  0.0000,  0.0000)
  55 H      4.424950    1.366313   20.637964    ( 0.0000,  0.0000,  0.0000)
  56 H      4.287128    3.198590   20.113199    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433339    5.897390   20.794816    ( 0.0000,  0.0000,  0.0000)
  58 H      6.738742    6.641040   20.966393    ( 0.0000,  0.0000,  0.0000)
  59 H      2.807716    8.707019   20.040891    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999791    8.776109   19.010150    ( 0.0000,  0.0000,  0.0000)
  61 H      0.629285    7.876634   20.422116    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982355    8.500310   18.964011    ( 0.0000,  0.0000,  0.0000)
  63 H      4.714455    5.663155   20.329266    ( 0.0000,  0.0000,  0.0000)
  64 H      4.600989    7.223326   20.543006    ( 0.0000,  0.0000,  0.0000)
  65 O      7.431741    2.108850   19.995159    ( 0.0000,  0.0000,  0.0000)
  66 O      3.793759    4.105933   19.501118    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107838    8.706380   19.929470    ( 0.0000,  0.0000,  0.0000)
  68 O      4.795937    2.292860   20.861622    ( 0.0000,  0.0000,  0.0000)
  69 O      0.031004    6.763276   21.084322    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830238    8.756311   19.991382    ( 0.0000,  0.0000,  0.0000)
  71 O      1.147852    4.446956   19.966620    ( 0.0000,  0.0000,  0.0000)
  72 O      5.097969    6.408911   20.849597    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:26:06  -6.17   +inf  -266.694103    2             
iter:   2  12:27:09  -5.79  -3.89  -266.693754    2             
iter:   3  12:28:12  -6.66  -4.02  -266.693546    2             
iter:   4  12:29:15  -7.99  -4.84  -266.693537    2             

Converged after 4 iterations.

Dipole moment: (28.897945, 26.490718, 0.022270) |e|*Ang

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

Kinetic:       -620.672914
Potential:     +465.328850
External:        +0.000000
XC:            -122.031899
Entropy (-ST):   -0.552600
Local:          +10.958726
--------------------------
Free energy:   -266.969837
Extrapolated:  -266.693537

Fermi level: -2.30532

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.55214    0.23047
  0   295     -2.51174    0.22184
  0   296     -2.49259    0.21669
  0   297     -2.34250    0.14797

  1   294     -2.60857    0.23850
  1   295     -2.58954    0.23623
  1   296     -2.54287    0.22873
  1   297     -2.43349    0.19569



Forces in eV/Ang:
  0 Cu    0.00190    0.00030    0.04055
  1 Cu    0.00109   -0.00018    0.04744
  2 Cu   -0.00210   -0.00118    0.04179
  3 Cu    0.00133    0.00227    0.04662
  4 Cu    0.01292    0.00161   -0.00628
  5 Cu    0.01200    0.00646   -0.01471
  6 Cu    0.00660    0.00472   -0.01163
  7 Cu    0.00453    0.00340   -0.00557
  8 Cu   -0.01479   -0.00612   -0.00872
  9 Cu   -0.00860   -0.00500    0.00071
 10 Cu    0.00150   -0.00582   -0.00325
 11 Cu    0.00749   -0.00782   -0.00709
 12 Cu   -0.01186   -0.00517    0.02423
 13 Cu   -0.01000   -0.00146    0.01188
 14 Cu    0.01207    0.04101   -0.19422
 15 Cu   -0.01751   -0.02502   -0.04117
 16 Cu   -0.00060    0.00164    0.04480
 17 Cu    0.00198    0.00258    0.03774
 18 Cu   -0.00060    0.00153    0.04341
 19 Cu   -0.00063    0.00235    0.04379
 20 Cu    0.00821   -0.00679   -0.01998
 21 Cu    0.00697    0.00389   -0.00065
 22 Cu    0.00327    0.00660   -0.01471
 23 Cu   -0.00283    0.02112   -0.01984
 24 Cu   -0.00092    0.00372    0.00750
 25 Cu    0.00254    0.00249    0.00311
 26 Cu   -0.00279    0.00223    0.00652
 27 Cu   -0.00377   -0.00524    0.01576
 28 Cu   -0.00433    0.00280    0.02093
 29 Cu   -0.00520    0.00019    0.01724
 30 Cu    0.00103    0.00102    0.04525
 31 Cu   -0.00198   -0.00115    0.04069
 32 Cu    0.01285    0.01059    0.00349
 33 Cu    0.00719    0.00108   -0.02425
 34 Cu    0.00350   -0.00215    0.00147
 35 Cu   -0.00578   -0.00051   -0.00070
 36 Cu   -0.00467   -0.00460    0.01117
 37 Cu   -0.00727    0.00200    0.02274
 38 Cu    0.00195    0.00394    0.04623
 39 Cu   -0.00077    0.00058    0.04620
 40 Cu    0.00447   -0.00119   -0.02700
 41 Cu    0.01595   -0.01073   -0.01735
 42 Cu    0.01521    0.00336   -0.00963
 43 Cu   -0.00546    0.00371   -0.00031
 44 Cu   -0.00307    0.00466    0.00814
 45 Cu   -0.00200    0.00112    0.02727
 46 Cu   -0.00260   -0.00737    0.01958
 47 Cu   -0.00820   -0.00755    0.01987
 48 H    -0.05491    0.01117    0.02319
 49 H     0.04704    0.02638   -0.03290
 50 H    -0.05743    0.13350   -0.18961
 51 H    -0.08339   -0.08737   -0.16679
 52 H     0.21736    0.02971    0.81992
 53 H     0.04225   -0.00802   -0.01275
 54 H    -0.00937    0.00151   -0.01858
 55 H    -0.10794    0.08989   -0.18430
 56 H     0.15032   -0.37850    0.06022
 57 H    -0.00346   -0.01251   -0.00333
 58 H    -0.00249   -0.03208   -0.00887
 59 H     0.01618    0.03193    0.00715
 60 H     0.02638    0.00995    0.01517
 61 H     0.02537    0.04964   -0.02763
 62 H     0.01834    0.04058   -0.00740
 63 H     0.02137    0.03416   -0.11385
 64 H    -0.01792   -0.00203   -0.00805
 65 O    -0.07482    0.00965    0.00158
 66 O    -0.04452   -0.22402   -0.12952
 67 O     0.00556    0.02873    0.00391
 68 O    -0.11532    0.16499   -0.32105
 69 O    -0.01749   -0.02963    0.01743
 70 O     0.02523    0.06527    0.02251
 71 O     0.07049   -0.02309   -0.02861
 72 O    -0.06980   -0.02860    0.01949

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.183690    1.489057   14.201417    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.461869    3.707965   14.199055    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.745381    1.487874   14.202759    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029627    3.709498   14.203712    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.327604    4.449672   16.302953    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.041534    2.229545   16.320904    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.749180    4.441243   16.331100    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.476898    2.237438   16.332092    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.744907    5.926542   14.206251    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.032314    8.158742   14.195178    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.315160    5.932247   14.201641    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.600222    8.161207   14.194258    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.612919    6.680159   16.296980    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.324843    8.907506   16.298472    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.036770    6.677754   16.294200    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.312767    1.485556   14.199691    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.602231    3.709159   14.196780    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.185473    4.453258   16.300652    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612007    2.226550   16.294559    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.176975    5.932854   14.196730    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461850    8.156863   14.190650    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.753217    8.904964   16.282885    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.466457    6.679442   16.300293    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.186557    8.909290   16.281257    ( 0.0000,  0.0000,  0.0000)
  48 H      0.268149    1.235705   20.065418    ( 0.0000,  0.0000,  0.0000)
  49 H      7.162834    2.102859   19.034945    ( 0.0000,  0.0000,  0.0000)
  50 H      5.799381    2.193870   20.734118    ( 0.0000,  0.0000,  0.0000)
  51 H      2.813344    4.234009   19.812467    ( 0.0000,  0.0000,  0.0000)
  52 H      3.720951    3.942073   18.461228    ( 0.0000,  0.0000,  0.0000)
  53 H      0.652430    3.561916   20.077495    ( 0.0000,  0.0000,  0.0000)
  54 H      0.944885    4.684823   19.018515    ( 0.0000,  0.0000,  0.0000)
  55 H      4.424966    1.366303   20.638030    ( 0.0000,  0.0000,  0.0000)
  56 H      4.287128    3.198568   20.113193    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433325    5.897369   20.794841    ( 0.0000,  0.0000,  0.0000)
  58 H      6.738710    6.640992   20.966378    ( 0.0000,  0.0000,  0.0000)
  59 H      2.807724    8.707043   20.040906    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999833    8.776132   19.010205    ( 0.0000,  0.0000,  0.0000)
  61 H      0.629285    7.876640   20.422107    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982359    8.500308   18.964021    ( 0.0000,  0.0000,  0.0000)
  63 H      4.714451    5.663157   20.329171    ( 0.0000,  0.0000,  0.0000)
  64 H      4.600933    7.223299   20.543025    ( 0.0000,  0.0000,  0.0000)
  65 O      7.431725    2.108885   19.995120    ( 0.0000,  0.0000,  0.0000)
  66 O      3.793788    4.105737   19.500983    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107826    8.706381   19.929470    ( 0.0000,  0.0000,  0.0000)
  68 O      4.795936    2.292825   20.861682    ( 0.0000,  0.0000,  0.0000)
  69 O      0.030963    6.763249   21.084324    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830264    8.756265   19.991403    ( 0.0000,  0.0000,  0.0000)
  71 O      1.147899    4.446954   19.966596    ( 0.0000,  0.0000,  0.0000)
  72 O      5.097909    6.408848   20.849584    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:32:12  -5.95   +inf  -266.694119    2             
iter:   2  12:33:15  -5.57  -3.79  -266.694200    2             
iter:   3  12:34:18  -6.46  -3.90  -266.693544    2             
iter:   4  12:35:22  -7.96  -4.87  -266.693546    2             

Converged after 4 iterations.

Dipole moment: (28.901589, 26.489182, 0.023373) |e|*Ang

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

Kinetic:       -620.742606
Potential:     +465.392432
External:        +0.000000
XC:            -122.025789
Entropy (-ST):   -0.552624
Local:          +10.958730
--------------------------
Free energy:   -266.969858
Extrapolated:  -266.693546

Fermi level: -2.30521

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.55208    0.23048
  0   295     -2.51168    0.22186
  0   296     -2.49251    0.21670
  0   297     -2.34240    0.14798

  1   294     -2.60846    0.23851
  1   295     -2.58939    0.23622
  1   296     -2.54276    0.22874
  1   297     -2.43318    0.19560



Forces in eV/Ang:
  0 Cu    0.00195    0.00031    0.03896
  1 Cu    0.00131   -0.00048    0.04596
  2 Cu   -0.00233   -0.00117    0.04024
  3 Cu    0.00115    0.00195    0.04511
  4 Cu    0.01298    0.00149   -0.00727
  5 Cu    0.01175    0.00638   -0.01592
  6 Cu    0.00680    0.00455   -0.01267
  7 Cu    0.00480    0.00335   -0.00679
  8 Cu   -0.01482   -0.00602   -0.01071
  9 Cu   -0.00850   -0.00491   -0.00037
 10 Cu    0.00145   -0.00549   -0.00477
 11 Cu    0.00741   -0.00772   -0.00829
 12 Cu   -0.01239   -0.00515    0.02218
 13 Cu   -0.01066   -0.00036    0.00936
 14 Cu    0.01180    0.04092   -0.19556
 15 Cu   -0.01696   -0.02382   -0.04372
 16 Cu   -0.00042    0.00158    0.04334
 17 Cu    0.00192    0.00287    0.03623
 18 Cu   -0.00053    0.00147    0.04193
 19 Cu   -0.00037    0.00265    0.04226
 20 Cu    0.00843   -0.00663   -0.02109
 21 Cu    0.00722    0.00402   -0.00153
 22 Cu    0.00318    0.00675   -0.01565
 23 Cu   -0.00281    0.02082   -0.02116
 24 Cu   -0.00073    0.00364    0.00549
 25 Cu    0.00257    0.00233    0.00156
 26 Cu   -0.00279    0.00205    0.00426
 27 Cu   -0.00351   -0.00620    0.01301
 28 Cu   -0.00448    0.00260    0.01785
 29 Cu   -0.00564   -0.00101    0.01485
 30 Cu    0.00122    0.00101    0.04371
 31 Cu   -0.00203   -0.00145    0.03925
 32 Cu    0.01280    0.01054    0.00232
 33 Cu    0.00686    0.00093   -0.02531
 34 Cu    0.00356   -0.00206   -0.00081
 35 Cu   -0.00575   -0.00037   -0.00239
 36 Cu   -0.00378   -0.00457    0.00929
 37 Cu   -0.00709    0.00284    0.02018
 38 Cu    0.00170    0.00387    0.04478
 39 Cu   -0.00097    0.00090    0.04470
 40 Cu    0.00416   -0.00098   -0.02813
 41 Cu    0.01603   -0.01059   -0.01849
 42 Cu    0.01504    0.00347   -0.01058
 43 Cu   -0.00548    0.00358   -0.00176
 44 Cu   -0.00322    0.00459    0.00624
 45 Cu   -0.00219    0.00110    0.02441
 46 Cu   -0.00232   -0.00855    0.01742
 47 Cu   -0.00785   -0.00778    0.01664
 48 H    -0.05518    0.01159    0.02295
 49 H     0.04618    0.02649   -0.03577
 50 H    -0.05834    0.13349   -0.18944
 51 H    -0.08277   -0.08772   -0.16718
 52 H     0.21731    0.02934    0.81981
 53 H     0.04246   -0.00767   -0.01292
 54 H    -0.00946    0.00166   -0.01902
 55 H    -0.10814    0.08911   -0.18427
 56 H     0.14994   -0.37832    0.05960
 57 H    -0.00351   -0.01250   -0.00326
 58 H    -0.00256   -0.03214   -0.00887
 59 H     0.01673    0.03180    0.00711
 60 H     0.02668    0.00992    0.01413
 61 H     0.02530    0.04958   -0.02757
 62 H     0.01828    0.04047   -0.00772
 63 H     0.02086    0.03319   -0.11474
 64 H    -0.01779   -0.00259   -0.00790
 65 O    -0.07418    0.00893    0.00380
 66 O    -0.04373   -0.22548   -0.12787
 67 O     0.00548    0.02878    0.00513
 68 O    -0.11389    0.16393   -0.31975
 69 O    -0.01758   -0.02962    0.01766
 70 O     0.02499    0.06536    0.02372
 71 O     0.07028   -0.02366   -0.02780
 72 O    -0.07037   -0.02692    0.01957

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.183694    1.489081   14.201428    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.461861    3.707969   14.199072    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.745379    1.487889   14.202769    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029620    3.709506   14.203716    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.327584    4.449704   16.302973    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.041513    2.229580   16.320975    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.749177    4.441269   16.331079    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.476890    2.237462   16.332149    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.744899    5.926552   14.206275    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.032308    8.158756   14.195177    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.315151    5.932265   14.201638    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.600217    8.161242   14.194253    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.612900    6.680195   16.296975    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.324831    8.907547   16.298490    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.036759    6.677783   16.294218    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.312749    1.485580   14.199707    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.602214    3.709168   14.196775    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.185437    4.453294   16.300630    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611993    2.226580   16.294564    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.176970    5.932873   14.196719    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461844    8.156882   14.190652    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.753209    8.904988   16.282898    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.466437    6.679467   16.300299    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.186549    8.909325   16.281274    ( 0.0000,  0.0000,  0.0000)
  48 H      0.268114    1.235719   20.065450    ( 0.0000,  0.0000,  0.0000)
  49 H      7.162844    2.102862   19.034972    ( 0.0000,  0.0000,  0.0000)
  50 H      5.799410    2.193840   20.734208    ( 0.0000,  0.0000,  0.0000)
  51 H      2.813346    4.233867   19.812188    ( 0.0000,  0.0000,  0.0000)
  52 H      3.721164    3.941684   18.461081    ( 0.0000,  0.0000,  0.0000)
  53 H      0.652500    3.561900   20.077499    ( 0.0000,  0.0000,  0.0000)
  54 H      0.944835    4.684829   19.018522    ( 0.0000,  0.0000,  0.0000)
  55 H      4.424986    1.366290   20.638110    ( 0.0000,  0.0000,  0.0000)
  56 H      4.287127    3.198542   20.113185    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433309    5.897344   20.794871    ( 0.0000,  0.0000,  0.0000)
  58 H      6.738672    6.640935   20.966360    ( 0.0000,  0.0000,  0.0000)
  59 H      2.807736    8.707073   20.040923    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999884    8.776159   19.010269    ( 0.0000,  0.0000,  0.0000)
  61 H      0.629286    7.876647   20.422097    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982363    8.500306   18.964031    ( 0.0000,  0.0000,  0.0000)
  63 H      4.714445    5.663156   20.329055    ( 0.0000,  0.0000,  0.0000)
  64 H      4.600865    7.223264   20.543048    ( 0.0000,  0.0000,  0.0000)
  65 O      7.431707    2.108926   19.995078    ( 0.0000,  0.0000,  0.0000)
  66 O      3.793824    4.105498   19.500821    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107811    8.706382   19.929471    ( 0.0000,  0.0000,  0.0000)
  68 O      4.795936    2.292782   20.861755    ( 0.0000,  0.0000,  0.0000)
  69 O      0.030914    6.763217   21.084327    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830294    8.756210   19.991430    ( 0.0000,  0.0000,  0.0000)
  71 O      1.147954    4.446951   19.966568    ( 0.0000,  0.0000,  0.0000)
  72 O      5.097837    6.408775   20.849569    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:39:08  -5.77   +inf  -266.694933    2             
iter:   2  12:40:11  -5.37  -3.68  -266.694247    2             
iter:   3  12:41:14  -6.24  -3.81  -266.693601    2             
iter:   4  12:42:17  -7.62  -4.62  -266.693588    2             

Converged after 4 iterations.

Dipole moment: (28.905897, 26.487689, 0.021859) |e|*Ang

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

Kinetic:       -620.624177
Potential:     +465.285727
External:        +0.000000
XC:            -122.037572
Entropy (-ST):   -0.552590
Local:          +10.958729
--------------------------
Free energy:   -266.969883
Extrapolated:  -266.693588

Fermi level: -2.30536

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.55217    0.23047
  0   295     -2.51179    0.22184
  0   296     -2.49264    0.21669
  0   297     -2.34255    0.14798

  1   294     -2.60861    0.23850
  1   295     -2.58957    0.23623
  1   296     -2.54292    0.22874
  1   297     -2.43361    0.19572



Forces in eV/Ang:
  0 Cu    0.00189    0.00045    0.04119
  1 Cu    0.00098   -0.00022    0.04808
  2 Cu   -0.00200   -0.00102    0.04237
  3 Cu    0.00141    0.00223    0.04729
  4 Cu    0.01286    0.00139   -0.00581
  5 Cu    0.01206    0.00661   -0.01414
  6 Cu    0.00652    0.00449   -0.01115
  7 Cu    0.00444    0.00354   -0.00499
  8 Cu   -0.01491   -0.00634   -0.00812
  9 Cu   -0.00862   -0.00530    0.00091
 10 Cu    0.00149   -0.00603   -0.00264
 11 Cu    0.00755   -0.00817   -0.00670
 12 Cu   -0.01168   -0.00543    0.02450
 13 Cu   -0.00983   -0.00206    0.01179
 14 Cu    0.01194    0.04088   -0.19391
 15 Cu   -0.01763   -0.02551   -0.04118
 16 Cu   -0.00068    0.00149    0.04533
 17 Cu    0.00201    0.00262    0.03825
 18 Cu   -0.00063    0.00138    0.04401
 19 Cu   -0.00072    0.00240    0.04434
 20 Cu    0.00812   -0.00655   -0.01950
 21 Cu    0.00684    0.00380   -0.00022
 22 Cu    0.00329    0.00647   -0.01435
 23 Cu   -0.00279    0.02131   -0.01978
 24 Cu   -0.00093    0.00406    0.00820
 25 Cu    0.00255    0.00253    0.00365
 26 Cu   -0.00280    0.00241    0.00733
 27 Cu   -0.00376   -0.00487    0.01634
 28 Cu   -0.00427    0.00280    0.02141
 29 Cu   -0.00506    0.00064    0.01763
 30 Cu    0.00095    0.00118    0.04583
 31 Cu   -0.00196   -0.00118    0.04128
 32 Cu    0.01285    0.01079    0.00410
 33 Cu    0.00726    0.00090   -0.02376
 34 Cu    0.00360   -0.00237    0.00206
 35 Cu   -0.00571   -0.00083   -0.00017
 36 Cu   -0.00459   -0.00494    0.01165
 37 Cu   -0.00722    0.00156    0.02326
 38 Cu    0.00206    0.00380    0.04679
 39 Cu   -0.00070    0.00061    0.04676
 40 Cu    0.00457   -0.00095   -0.02655
 41 Cu    0.01592   -0.01053   -0.01686
 42 Cu    0.01530    0.00324   -0.00922
 43 Cu   -0.00547    0.00376    0.00021
 44 Cu   -0.00299    0.00498    0.00877
 45 Cu   -0.00199    0.00129    0.02784
 46 Cu   -0.00261   -0.00689    0.02003
 47 Cu   -0.00826   -0.00747    0.02040
 48 H    -0.05569    0.01242    0.02270
 49 H     0.04541    0.02638   -0.03844
 50 H    -0.05952    0.13349   -0.18931
 51 H    -0.08324   -0.08792   -0.16691
 52 H     0.21704    0.02896    0.81938
 53 H     0.04248   -0.00751   -0.01298
 54 H    -0.00964    0.00179   -0.01931
 55 H    -0.10821    0.08839   -0.18430
 56 H     0.15011   -0.37924    0.05980
 57 H    -0.00356   -0.01247   -0.00322
 58 H    -0.00276   -0.03215   -0.00890
 59 H     0.01738    0.03168    0.00698
 60 H     0.02687    0.00990    0.01285
 61 H     0.02518    0.04958   -0.02756
 62 H     0.01818    0.04045   -0.00832
 63 H     0.02057    0.03255   -0.11521
 64 H    -0.01745   -0.00313   -0.00769
 65 O    -0.07242    0.00797    0.00739
 66 O    -0.04445   -0.22600   -0.12951
 67 O     0.00565    0.02885    0.00469
 68 O    -0.11254    0.16546   -0.32013
 69 O    -0.01736   -0.02986    0.01744
 70 O     0.02363    0.06565    0.02425
 71 O     0.07095   -0.02419   -0.02787
 72 O    -0.07016   -0.02549    0.02021

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.183699    1.489109   14.201442    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.461851    3.707975   14.199093    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.745377    1.487907   14.202783    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029613    3.709515   14.203722    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.327561    4.449742   16.302997    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.041489    2.229621   16.321059    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.749174    4.441299   16.331056    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.476881    2.237488   16.332216    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.744890    5.926565   14.206304    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.032300    8.158773   14.195179    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.315142    5.932286   14.201636    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.600210    8.161283   14.194250    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.612879    6.680239   16.296970    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.324817    8.907596   16.298514    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.036747    6.677818   16.294241    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.312729    1.485607   14.199727    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.602195    3.709179   14.196770    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.185395    4.453336   16.300605    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611977    2.226615   16.294572    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.176963    5.932895   14.196709    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461837    8.156904   14.190656    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.753199    8.905017   16.282915    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.466413    6.679497   16.300307    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.186540    8.909367   16.281296    ( 0.0000,  0.0000,  0.0000)
  48 H      0.268073    1.235737   20.065488    ( 0.0000,  0.0000,  0.0000)
  49 H      7.162853    2.102865   19.034997    ( 0.0000,  0.0000,  0.0000)
  50 H      5.799442    2.193806   20.734314    ( 0.0000,  0.0000,  0.0000)
  51 H      2.813349    4.233702   19.811861    ( 0.0000,  0.0000,  0.0000)
  52 H      3.721415    3.941228   18.460908    ( 0.0000,  0.0000,  0.0000)
  53 H      0.652583    3.561882   20.077503    ( 0.0000,  0.0000,  0.0000)
  54 H      0.944776    4.684836   19.018529    ( 0.0000,  0.0000,  0.0000)
  55 H      4.425008    1.366273   20.638203    ( 0.0000,  0.0000,  0.0000)
  56 H      4.287126    3.198509   20.113176    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433290    5.897314   20.794906    ( 0.0000,  0.0000,  0.0000)
  58 H      6.738626    6.640867   20.966339    ( 0.0000,  0.0000,  0.0000)
  59 H      2.807750    8.707106   20.040943    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999945    8.776190   19.010340    ( 0.0000,  0.0000,  0.0000)
  61 H      0.629286    7.876656   20.422084    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982368    8.500303   18.964042    ( 0.0000,  0.0000,  0.0000)
  63 H      4.714436    5.663153   20.328916    ( 0.0000,  0.0000,  0.0000)
  64 H      4.600787    7.223222   20.543076    ( 0.0000,  0.0000,  0.0000)
  65 O      7.431690    2.108972   19.995035    ( 0.0000,  0.0000,  0.0000)
  66 O      3.793865    4.105214   19.500632    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107794    8.706383   19.929474    ( 0.0000,  0.0000,  0.0000)
  68 O      4.795939    2.292733   20.861842    ( 0.0000,  0.0000,  0.0000)
  69 O      0.030856    6.763180   21.084330    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830328    8.756146   19.991463    ( 0.0000,  0.0000,  0.0000)
  71 O      1.148020    4.446946   19.966537    ( 0.0000,  0.0000,  0.0000)
  72 O      5.097752    6.408696   20.849553    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:45:02  -5.48   +inf  -266.695488    2             
iter:   2  12:46:05  -5.10  -3.55  -266.695371    2             
iter:   3  12:47:08  -5.99  -3.66  -266.693595    2             
iter:   4  12:48:11  -7.51  -4.61  -266.693597    2             

Converged after 4 iterations.

Dipole moment: (28.911278, 26.485163, 0.023769) |e|*Ang

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

Kinetic:       -620.812811
Potential:     +465.456838
External:        +0.000000
XC:            -122.019856
Entropy (-ST):   -0.552631
Local:          +10.958548
--------------------------
Free energy:   -266.969913
Extrapolated:  -266.693597

Fermi level: -2.30531

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.55220    0.23048
  0   295     -2.51181    0.22186
  0   296     -2.49262    0.21670
  0   297     -2.34251    0.14799

  1   294     -2.60857    0.23851
  1   295     -2.58945    0.23622
  1   296     -2.54288    0.22874
  1   297     -2.43317    0.19555



Forces in eV/Ang:
  0 Cu    0.00196    0.00018    0.03815
  1 Cu    0.00144   -0.00048    0.04514
  2 Cu   -0.00244   -0.00130    0.03949
  3 Cu    0.00106    0.00193    0.04428
  4 Cu    0.01298    0.00167   -0.00765
  5 Cu    0.01164    0.00632   -0.01648
  6 Cu    0.00684    0.00473   -0.01321
  7 Cu    0.00492    0.00329   -0.00739
  8 Cu   -0.01487   -0.00598   -0.01175
  9 Cu   -0.00844   -0.00442   -0.00120
 10 Cu    0.00139   -0.00530   -0.00563
 11 Cu    0.00737   -0.00728   -0.00897
 12 Cu   -0.01255   -0.00510    0.02117
 13 Cu   -0.01078    0.00020    0.00807
 14 Cu    0.01160    0.04101   -0.19595
 15 Cu   -0.01675   -0.02311   -0.04486
 16 Cu   -0.00034    0.00170    0.04265
 17 Cu    0.00189    0.00287    0.03557
 18 Cu   -0.00049    0.00159    0.04115
 19 Cu   -0.00025    0.00264    0.04153
 20 Cu    0.00854   -0.00676   -0.02170
 21 Cu    0.00729    0.00416   -0.00187
 22 Cu    0.00313    0.00692   -0.01613
 23 Cu   -0.00282    0.02063   -0.02210
 24 Cu   -0.00069    0.00322    0.00452
 25 Cu    0.00259    0.00210    0.00082
 26 Cu   -0.00275    0.00145    0.00319
 27 Cu   -0.00339   -0.00687    0.01192
 28 Cu   -0.00456    0.00223    0.01659
 29 Cu   -0.00581   -0.00170    0.01369
 30 Cu    0.00133    0.00088    0.04296
 31 Cu   -0.00206   -0.00147    0.03849
 32 Cu    0.01278    0.01052    0.00169
 33 Cu    0.00677    0.00111   -0.02580
 34 Cu    0.00365   -0.00201   -0.00194
 35 Cu   -0.00564    0.00014   -0.00322
 36 Cu   -0.00327   -0.00455    0.00856
 37 Cu   -0.00704    0.00335    0.01907
 38 Cu    0.00158    0.00400    0.04405
 39 Cu   -0.00106    0.00090    0.04399
 40 Cu    0.00402   -0.00109   -0.02871
 41 Cu    0.01603   -0.01077   -0.01896
 42 Cu    0.01498    0.00359   -0.01090
 43 Cu   -0.00545    0.00338   -0.00248
 44 Cu   -0.00325    0.00413    0.00521
 45 Cu   -0.00223    0.00087    0.02325
 46 Cu   -0.00212   -0.00920    0.01637
 47 Cu   -0.00773   -0.00813    0.01533
 48 H    -0.05584    0.01276    0.02260
 49 H     0.04449    0.02655   -0.04143
 50 H    -0.06039    0.13351   -0.18904
 51 H    -0.08216   -0.08845   -0.16740
 52 H     0.21692    0.02859    0.81938
 53 H     0.04271   -0.00714   -0.01311
 54 H    -0.00968    0.00195   -0.01973
 55 H    -0.10847    0.08734   -0.18421
 56 H     0.14946   -0.37874    0.05884
 57 H    -0.00361   -0.01244   -0.00306
 58 H    -0.00283   -0.03226   -0.00884
 59 H     0.01796    0.03148    0.00704
 60 H     0.02713    0.00981    0.01178
 61 H     0.02513    0.04953   -0.02741
 62 H     0.01816    0.04031   -0.00847
 63 H     0.02007    0.03159   -0.11605
 64 H    -0.01752   -0.00348   -0.00759
 65 O    -0.07131    0.00685    0.01121
 66 O    -0.04332   -0.22871   -0.12682
 67 O     0.00569    0.02897    0.00679
 68 O    -0.11005    0.16403   -0.31782
 69 O    -0.01728   -0.03038    0.01781
 70 O     0.02291    0.06584    0.02657
 71 O     0.07055   -0.02489   -0.02669
 72 O    -0.07085   -0.02411    0.02035

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.183706    1.489145   14.201457    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.461839    3.707983   14.199118    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.745374    1.487930   14.202797    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029603    3.709527   14.203728    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.327532    4.449790   16.303024    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.041458    2.229676   16.321163    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.749170    4.441337   16.331025    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.476869    2.237524   16.332298    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.744878    5.926581   14.206338    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.032291    8.158794   14.195178    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.315130    5.932312   14.201632    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.600202    8.161334   14.194242    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.612852    6.680292   16.296960    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.324799    8.907656   16.298540    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.036731    6.677860   16.294266    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.312703    1.485642   14.199749    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.602170    3.709193   14.196762    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.185342    4.453390   16.300570    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611956    2.226661   16.294578    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.176954    5.932923   14.196693    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461828    8.156932   14.190658    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.753187    8.905054   16.282933    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.466383    6.679534   16.300313    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.186528    8.909419   16.281319    ( 0.0000,  0.0000,  0.0000)
  48 H      0.268019    1.235762   20.065535    ( 0.0000,  0.0000,  0.0000)
  49 H      7.162861    2.102869   19.035018    ( 0.0000,  0.0000,  0.0000)
  50 H      5.799478    2.193762   20.734449    ( 0.0000,  0.0000,  0.0000)
  51 H      2.813354    4.233489   19.811444    ( 0.0000,  0.0000,  0.0000)
  52 H      3.721735    3.940646   18.460688    ( 0.0000,  0.0000,  0.0000)
  53 H      0.652689    3.561861   20.077508    ( 0.0000,  0.0000,  0.0000)
  54 H      0.944701    4.684845   19.018536    ( 0.0000,  0.0000,  0.0000)
  55 H      4.425036    1.366249   20.638322    ( 0.0000,  0.0000,  0.0000)
  56 H      4.287124    3.198467   20.113162    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433266    5.897277   20.794952    ( 0.0000,  0.0000,  0.0000)
  58 H      6.738569    6.640780   20.966312    ( 0.0000,  0.0000,  0.0000)
  59 H      2.807771    8.707149   20.040968    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000023    8.776230   19.010428    ( 0.0000,  0.0000,  0.0000)
  61 H      0.629287    7.876667   20.422069    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982374    8.500299   18.964054    ( 0.0000,  0.0000,  0.0000)
  63 H      4.714423    5.663145   20.328737    ( 0.0000,  0.0000,  0.0000)
  64 H      4.600689    7.223164   20.543112    ( 0.0000,  0.0000,  0.0000)
  65 O      7.431672    2.109027   19.994994    ( 0.0000,  0.0000,  0.0000)
  66 O      3.793919    4.104847   19.500392    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107772    8.706386   19.929482    ( 0.0000,  0.0000,  0.0000)
  68 O      4.795949    2.292670   20.861955    ( 0.0000,  0.0000,  0.0000)
  69 O      0.030783    6.763131   21.084335    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830368    8.756064   19.991510    ( 0.0000,  0.0000,  0.0000)
  71 O      1.148104    4.446937   19.966500    ( 0.0000,  0.0000,  0.0000)
  72 O      5.097642    6.408601   20.849534    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:51:05  -5.26   +inf  -266.697775    2             
iter:   2  12:52:08  -4.86  -3.42  -266.696057    2             
iter:   3  12:53:11  -5.73  -3.55  -266.693694    2             
iter:   4  12:54:14  -7.09  -4.34  -266.693663    2             
iter:   5  12:55:17  -7.43  -4.62  -266.693631    2             

Converged after 5 iterations.

Dipole moment: (28.917881, 26.482739, 0.023440) |e|*Ang

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

Kinetic:       -620.672878
Potential:     +465.330810
External:        +0.000000
XC:            -122.033660
Entropy (-ST):   -0.552630
Local:          +10.958412
--------------------------
Free energy:   -266.969946
Extrapolated:  -266.693631

Fermi level: -2.30528

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.55216    0.23048
  0   295     -2.51178    0.22186
  0   296     -2.49258    0.21670
  0   297     -2.34249    0.14799

  1   294     -2.60854    0.23851
  1   295     -2.58941    0.23622
  1   296     -2.54285    0.22874
  1   297     -2.43327    0.19561



Forces in eV/Ang:
  0 Cu    0.00188    0.00027    0.03853
  1 Cu    0.00104   -0.00015    0.04544
  2 Cu   -0.00205   -0.00121    0.03973
  3 Cu    0.00137    0.00229    0.04464
  4 Cu    0.01281    0.00174   -0.00751
  5 Cu    0.01202    0.00653   -0.01592
  6 Cu    0.00654    0.00478   -0.01293
  7 Cu    0.00446    0.00346   -0.00677
  8 Cu   -0.01492   -0.00629   -0.01012
  9 Cu   -0.00863   -0.00480   -0.00100
 10 Cu    0.00141   -0.00586   -0.00445
 11 Cu    0.00755   -0.00771   -0.00844
 12 Cu   -0.01176   -0.00523    0.02106
 13 Cu   -0.01001   -0.00156    0.00788
 14 Cu    0.01160    0.04118   -0.19733
 15 Cu   -0.01742   -0.02477   -0.04496
 16 Cu   -0.00064    0.00164    0.04275
 17 Cu    0.00199    0.00252    0.03568
 18 Cu   -0.00061    0.00152    0.04143
 19 Cu   -0.00065    0.00229    0.04176
 20 Cu    0.00812   -0.00681   -0.02121
 21 Cu    0.00680    0.00402   -0.00178
 22 Cu    0.00326    0.00667   -0.01601
 23 Cu   -0.00280    0.02128   -0.02176
 24 Cu   -0.00089    0.00364    0.00636
 25 Cu    0.00253    0.00241    0.00207
 26 Cu   -0.00281    0.00180    0.00537
 27 Cu   -0.00356   -0.00546    0.01288
 28 Cu   -0.00431    0.00229    0.01772
 29 Cu   -0.00524    0.00009    0.01406
 30 Cu    0.00101    0.00098    0.04321
 31 Cu   -0.00198   -0.00111    0.03861
 32 Cu    0.01284    0.01081    0.00238
 33 Cu    0.00721    0.00123   -0.02551
 34 Cu    0.00364   -0.00237   -0.00010
 35 Cu   -0.00561   -0.00027   -0.00201
 36 Cu   -0.00402   -0.00476    0.00849
 37 Cu   -0.00713    0.00205    0.01960
 38 Cu    0.00200    0.00395    0.04422
 39 Cu   -0.00075    0.00052    0.04423
 40 Cu    0.00452   -0.00116   -0.02827
 41 Cu    0.01593   -0.01084   -0.01845
 42 Cu    0.01532    0.00338   -0.01083
 43 Cu   -0.00542    0.00365   -0.00142
 44 Cu   -0.00299    0.00452    0.00687
 45 Cu   -0.00208    0.00088    0.02408
 46 Cu   -0.00251   -0.00748    0.01674
 47 Cu   -0.00816   -0.00799    0.01657
 48 H    -0.05619    0.01345    0.02233
 49 H     0.04377    0.02642   -0.04389
 50 H    -0.06171    0.13351   -0.18899
 51 H    -0.08277   -0.08841   -0.16673
 52 H     0.21633    0.02868    0.81844
 53 H     0.04254   -0.00699   -0.01313
 54 H    -0.00979    0.00210   -0.01995
 55 H    -0.10843    0.08658   -0.18425
 56 H     0.14984   -0.38013    0.05936
 57 H    -0.00363   -0.01235   -0.00305
 58 H    -0.00304   -0.03214   -0.00884
 59 H     0.01861    0.03122    0.00687
 60 H     0.02721    0.00967    0.01042
 61 H     0.02491    0.04941   -0.02730
 62 H     0.01806    0.04031   -0.00905
 63 H     0.01993    0.03128   -0.11612
 64 H    -0.01724   -0.00365   -0.00753
 65 O    -0.06929    0.00583    0.01567
 66 O    -0.04423   -0.22585   -0.12660
 67 O     0.00600    0.02912    0.00683
 68 O    -0.10857    0.16660   -0.31937
 69 O    -0.01702   -0.02999    0.01737
 70 O     0.02105    0.06610    0.02796
 71 O     0.07124   -0.02507   -0.02621
 72 O    -0.07040   -0.02324    0.02110

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.183713    1.489189   14.201475    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.461823    3.707993   14.199148    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.745370    1.487959   14.202815    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029591    3.709542   14.203733    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.327495    4.449851   16.303055    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.041418    2.229744   16.321291    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.749165    4.441385   16.330982    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.476855    2.237568   16.332399    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.744863    5.926601   14.206380    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.032280    8.158820   14.195177    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.315115    5.932345   14.201625    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.600192    8.161398   14.194233    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.612819    6.680360   16.296946    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.324776    8.907733   16.298570    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.036712    6.677915   16.294296    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.312670    1.485686   14.199777    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.602139    3.709211   14.196751    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.185275    4.453457   16.300523    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611931    2.226718   16.294583    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.176943    5.932959   14.196673    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461817    8.156967   14.190661    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.753172    8.905099   16.282952    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.466345    6.679580   16.300319    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.186512    8.909484   16.281346    ( 0.0000,  0.0000,  0.0000)
  48 H      0.267950    1.235796   20.065593    ( 0.0000,  0.0000,  0.0000)
  49 H      7.162866    2.102875   19.035029    ( 0.0000,  0.0000,  0.0000)
  50 H      5.799517    2.193708   20.734620    ( 0.0000,  0.0000,  0.0000)
  51 H      2.813361    4.233221   19.810919    ( 0.0000,  0.0000,  0.0000)
  52 H      3.722142    3.939909   18.460409    ( 0.0000,  0.0000,  0.0000)
  53 H      0.652822    3.561835   20.077514    ( 0.0000,  0.0000,  0.0000)
  54 H      0.944604    4.684858   19.018544    ( 0.0000,  0.0000,  0.0000)
  55 H      4.425070    1.366214   20.638471    ( 0.0000,  0.0000,  0.0000)
  56 H      4.287122    3.198410   20.113145    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433236    5.897229   20.795009    ( 0.0000,  0.0000,  0.0000)
  58 H      6.738495    6.640670   20.966278    ( 0.0000,  0.0000,  0.0000)
  59 H      2.807801    8.707201   20.040999    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000123    8.776280   19.010531    ( 0.0000,  0.0000,  0.0000)
  61 H      0.629286    7.876680   20.422049    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982382    8.500294   18.964067    ( 0.0000,  0.0000,  0.0000)
  63 H      4.714403    5.663129   20.328509    ( 0.0000,  0.0000,  0.0000)
  64 H      4.600567    7.223089   20.543159    ( 0.0000,  0.0000,  0.0000)
  65 O      7.431658    2.109091   19.994961    ( 0.0000,  0.0000,  0.0000)
  66 O      3.793988    4.104383   19.500092    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107745    8.706389   19.929495    ( 0.0000,  0.0000,  0.0000)
  68 O      4.795970    2.292595   20.862099    ( 0.0000,  0.0000,  0.0000)
  69 O      0.030690    6.763069   21.084342    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830413    8.755961   19.991575    ( 0.0000,  0.0000,  0.0000)
  71 O      1.148211    4.446924   19.966456    ( 0.0000,  0.0000,  0.0000)
  72 O      5.097503    6.408491   20.849513    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:57:00  -5.64   +inf  -266.695380    2             
iter:   2  12:58:03  -5.27  -3.63  -266.694562    2             
iter:   3  12:59:06  -6.14  -3.75  -266.693726    2             
iter:   4  13:00:10  -7.35  -4.57  -266.693702    2             
iter:   5  13:01:13  -7.92  -4.88  -266.693679    2             

Converged after 5 iterations.

Dipole moment: (28.926499, 26.479465, 0.022910) |e|*Ang

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

Kinetic:       -620.653960
Potential:     +465.314431
External:        +0.000000
XC:            -122.035992
Entropy (-ST):   -0.552621
Local:          +10.958152
--------------------------
Free energy:   -266.969990
Extrapolated:  -266.693679

Fermi level: -2.30543

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.55229    0.23048
  0   295     -2.51194    0.22187
  0   296     -2.49274    0.21670
  0   297     -2.34264    0.14799

  1   294     -2.60869    0.23851
  1   295     -2.58955    0.23622
  1   296     -2.54301    0.22874
  1   297     -2.43345    0.19562



Forces in eV/Ang:
  0 Cu    0.00189    0.00024    0.03931
  1 Cu    0.00113   -0.00018    0.04621
  2 Cu   -0.00214   -0.00124    0.04056
  3 Cu    0.00130    0.00225    0.04539
  4 Cu    0.01283    0.00174   -0.00711
  5 Cu    0.01189    0.00648   -0.01557
  6 Cu    0.00659    0.00478   -0.01266
  7 Cu    0.00460    0.00342   -0.00647
  8 Cu   -0.01502   -0.00646   -0.01035
  9 Cu   -0.00857   -0.00458   -0.00107
 10 Cu    0.00135   -0.00585   -0.00448
 11 Cu    0.00751   -0.00753   -0.00845
 12 Cu   -0.01190   -0.00519    0.02169
 13 Cu   -0.01012   -0.00136    0.00829
 14 Cu    0.01141    0.04121   -0.19583
 15 Cu   -0.01727   -0.02445   -0.04448
 16 Cu   -0.00057    0.00166    0.04358
 17 Cu    0.00197    0.00256    0.03654
 18 Cu   -0.00058    0.00155    0.04219
 19 Cu   -0.00056    0.00233    0.04259
 20 Cu    0.00825   -0.00678   -0.02088
 21 Cu    0.00691    0.00410   -0.00138
 22 Cu    0.00320    0.00678   -0.01572
 23 Cu   -0.00279    0.02121   -0.02189
 24 Cu   -0.00079    0.00348    0.00622
 25 Cu    0.00261    0.00237    0.00200
 26 Cu   -0.00276    0.00146    0.00521
 27 Cu   -0.00342   -0.00576    0.01337
 28 Cu   -0.00433    0.00198    0.01812
 29 Cu   -0.00538   -0.00029    0.01457
 30 Cu    0.00109    0.00096    0.04404
 31 Cu   -0.00199   -0.00114    0.03944
 32 Cu    0.01280    0.01079    0.00266
 33 Cu    0.00710    0.00124   -0.02522
 34 Cu    0.00379   -0.00254   -0.00048
 35 Cu   -0.00551   -0.00004   -0.00214
 36 Cu   -0.00354   -0.00475    0.00943
 37 Cu   -0.00704    0.00220    0.02036
 38 Cu    0.00190    0.00397    0.04502
 39 Cu   -0.00083    0.00057    0.04504
 40 Cu    0.00437   -0.00111   -0.02793
 41 Cu    0.01593   -0.01087   -0.01810
 42 Cu    0.01525    0.00347   -0.01042
 43 Cu   -0.00546    0.00364   -0.00136
 44 Cu   -0.00309    0.00435    0.00677
 45 Cu   -0.00215    0.00074    0.02471
 46 Cu   -0.00235   -0.00779    0.01729
 47 Cu   -0.00804   -0.00826    0.01698
 48 H    -0.05631    0.01376    0.02215
 49 H     0.04318    0.02647   -0.04578
 50 H    -0.06249    0.13338   -0.18869
 51 H    -0.08221   -0.08920   -0.16696
 52 H     0.21604    0.02786    0.81847
 53 H     0.04270   -0.00683   -0.01323
 54 H    -0.00984    0.00218   -0.01989
 55 H    -0.10845    0.08558   -0.18403
 56 H     0.14938   -0.38038    0.05859
 57 H    -0.00373   -0.01231   -0.00288
 58 H    -0.00321   -0.03222   -0.00883
 59 H     0.01908    0.03095    0.00687
 60 H     0.02741    0.00959    0.00963
 61 H     0.02481    0.04944   -0.02722
 62 H     0.01802    0.04032   -0.00904
 63 H     0.01983    0.03107   -0.11650
 64 H    -0.01752   -0.00361   -0.00756
 65 O    -0.06820    0.00466    0.01801
 66 O    -0.04389   -0.23032   -0.12700
 67 O     0.00593    0.02894    0.00701
 68 O    -0.10646    0.16560   -0.31720
 69 O    -0.01685   -0.03082    0.01752
 70 O     0.02041    0.06673    0.02849
 71 O     0.07149   -0.02583   -0.02644
 72 O    -0.07105   -0.02256    0.02108

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.183722    1.489245   14.201497    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.461804    3.708006   14.199183    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.745365    1.487995   14.202836    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029576    3.709561   14.203740    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.327449    4.449927   16.303093    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.041369    2.229829   16.321449    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.749158    4.441445   16.330929    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.476836    2.237624   16.332522    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.744844    5.926627   14.206430    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.032266    8.158853   14.195175    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.315096    5.932387   14.201618    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.600179    8.161477   14.194221    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.612777    6.680445   16.296926    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.324748    8.907827   16.298605    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.036687    6.677983   16.294331    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.312630    1.485740   14.199810    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.602101    3.709234   14.196737    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.185193    4.453541   16.300463    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611899    2.226790   16.294588    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.176929    5.933004   14.196647    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461803    8.157010   14.190664    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.753153    8.905155   16.282975    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.466298    6.679638   16.300325    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.186493    8.909564   16.281377    ( 0.0000,  0.0000,  0.0000)
  48 H      0.267862    1.235842   20.065663    ( 0.0000,  0.0000,  0.0000)
  49 H      7.162868    2.102882   19.035027    ( 0.0000,  0.0000,  0.0000)
  50 H      5.799559    2.193641   20.734833    ( 0.0000,  0.0000,  0.0000)
  51 H      2.813371    4.232884   19.810264    ( 0.0000,  0.0000,  0.0000)
  52 H      3.722655    3.938985   18.460060    ( 0.0000,  0.0000,  0.0000)
  53 H      0.652988    3.561805   20.077520    ( 0.0000,  0.0000,  0.0000)
  54 H      0.944483    4.684876   19.018551    ( 0.0000,  0.0000,  0.0000)
  55 H      4.425112    1.366165   20.638656    ( 0.0000,  0.0000,  0.0000)
  56 H      4.287119    3.198336   20.113122    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433198    5.897170   20.795080    ( 0.0000,  0.0000,  0.0000)
  58 H      6.738403    6.640533   20.966236    ( 0.0000,  0.0000,  0.0000)
  59 H      2.807841    8.707264   20.041037    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000248    8.776341   19.010653    ( 0.0000,  0.0000,  0.0000)
  61 H      0.629285    7.876697   20.422026    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982391    8.500288   18.964081    ( 0.0000,  0.0000,  0.0000)
  63 H      4.714377    5.663103   20.328219    ( 0.0000,  0.0000,  0.0000)
  64 H      4.600416    7.222991   20.543219    ( 0.0000,  0.0000,  0.0000)
  65 O      7.431649    2.109164   19.994942    ( 0.0000,  0.0000,  0.0000)
  66 O      3.794074    4.103795   19.499719    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107712    8.706394   19.929515    ( 0.0000,  0.0000,  0.0000)
  68 O      4.796008    2.292503   20.862283    ( 0.0000,  0.0000,  0.0000)
  69 O      0.030576    6.762991   21.084350    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830462    8.755834   19.991665    ( 0.0000,  0.0000,  0.0000)
  71 O      1.148345    4.446903   19.966404    ( 0.0000,  0.0000,  0.0000)
  72 O      5.097329    6.408362   20.849488    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:02:55  -5.72   +inf  -266.695010    3             
iter:   2  13:03:59  -5.40  -3.70  -266.694360    2             
iter:   3  13:05:02  -6.30  -3.80  -266.693761    2             
iter:   4  13:06:05  -7.55  -4.79  -266.693756    2             

Converged after 4 iterations.

Dipole moment: (28.937306, 26.475660, 0.021538) |e|*Ang

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

Kinetic:       -620.700106
Potential:     +465.355927
External:        +0.000000
XC:            -122.031106
Entropy (-ST):   -0.552581
Local:          +10.957819
--------------------------
Free energy:   -266.970046
Extrapolated:  -266.693756

Fermi level: -2.30586

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.55266    0.23047
  0   295     -2.51235    0.22186
  0   296     -2.49315    0.21670
  0   297     -2.34307    0.14799

  1   294     -2.60912    0.23851
  1   295     -2.58998    0.23621
  1   296     -2.54345    0.22874
  1   297     -2.43402    0.19568



Forces in eV/Ang:
  0 Cu    0.00189    0.00023    0.04088
  1 Cu    0.00110   -0.00021    0.04776
  2 Cu   -0.00210   -0.00125    0.04207
  3 Cu    0.00132    0.00222    0.04695
  4 Cu    0.01280    0.00168   -0.00580
  5 Cu    0.01191    0.00650   -0.01430
  6 Cu    0.00650    0.00480   -0.01139
  7 Cu    0.00456    0.00342   -0.00519
  8 Cu   -0.01521   -0.00666   -0.00924
  9 Cu   -0.00851   -0.00453   -0.00011
 10 Cu    0.00136   -0.00597   -0.00330
 11 Cu    0.00756   -0.00755   -0.00721
 12 Cu   -0.01179   -0.00554    0.02358
 13 Cu   -0.00980   -0.00173    0.00978
 14 Cu    0.01138    0.04106   -0.19315
 15 Cu   -0.01733   -0.02471   -0.04282
 16 Cu   -0.00057    0.00172    0.04517
 17 Cu    0.00198    0.00258    0.03807
 18 Cu   -0.00060    0.00159    0.04370
 19 Cu   -0.00059    0.00236    0.04414
 20 Cu    0.00825   -0.00670   -0.01975
 21 Cu    0.00688    0.00411   -0.00011
 22 Cu    0.00320    0.00679   -0.01455
 23 Cu   -0.00271    0.02115   -0.02117
 24 Cu   -0.00079    0.00342    0.00741
 25 Cu    0.00266    0.00216    0.00316
 26 Cu   -0.00273    0.00119    0.00652
 27 Cu   -0.00346   -0.00586    0.01548
 28 Cu   -0.00433    0.00186    0.02015
 29 Cu   -0.00523   -0.00032    0.01651
 30 Cu    0.00106    0.00095    0.04550
 31 Cu   -0.00199   -0.00115    0.04101
 32 Cu    0.01279    0.01082    0.00390
 33 Cu    0.00716    0.00129   -0.02390
 34 Cu    0.00401   -0.00271    0.00064
 35 Cu   -0.00538   -0.00006   -0.00091
 36 Cu   -0.00336   -0.00520    0.01166
 37 Cu   -0.00703    0.00201    0.02263
 38 Cu    0.00192    0.00403    0.04659
 39 Cu   -0.00082    0.00061    0.04657
 40 Cu    0.00440   -0.00105   -0.02678
 41 Cu    0.01588   -0.01085   -0.01687
 42 Cu    0.01525    0.00348   -0.00913
 43 Cu   -0.00548    0.00346   -0.00014
 44 Cu   -0.00301    0.00425    0.00787
 45 Cu   -0.00206    0.00087    0.02699
 46 Cu   -0.00216   -0.00770    0.01912
 47 Cu   -0.00805   -0.00825    0.01907
 48 H    -0.05640    0.01403    0.02216
 49 H     0.04293    0.02654   -0.04639
 50 H    -0.06292    0.13309   -0.18804
 51 H    -0.08187   -0.09068   -0.16762
 52 H     0.21602    0.02577    0.81818
 53 H     0.04300   -0.00692   -0.01328
 54 H    -0.01002    0.00221   -0.01955
 55 H    -0.10821    0.08475   -0.18335
 56 H     0.14896   -0.38098    0.05761
 57 H    -0.00392   -0.01237   -0.00255
 58 H    -0.00351   -0.03247   -0.00883
 59 H     0.01937    0.03069    0.00699
 60 H     0.02773    0.00958    0.00937
 61 H     0.02465    0.04951   -0.02712
 62 H     0.01800    0.04039   -0.00883
 63 H     0.02007    0.03154   -0.11686
 64 H    -0.01820   -0.00346   -0.00752
 65 O    -0.06695    0.00332    0.02003
 66 O    -0.04342   -0.23902   -0.12808
 67 O     0.00565    0.02807    0.00673
 68 O    -0.10419    0.16350   -0.31355
 69 O    -0.01656   -0.03258    0.01788
 70 O     0.02010    0.06770    0.02815
 71 O     0.07238   -0.02704   -0.02704
 72 O    -0.07206   -0.02171    0.02081

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.183732    1.489313   14.201526    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.461779    3.708023   14.199228    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.745358    1.488039   14.202865    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029557    3.709585   14.203749    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.327392    4.450021   16.303142    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.041307    2.229934   16.321647    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.749150    4.441519   16.330869    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.476813    2.237692   16.332677    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.744821    5.926659   14.206493    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.032248    8.158893   14.195176    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.315072    5.932438   14.201610    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.600163    8.161573   14.194209    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.612725    6.680551   16.296907    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.324712    8.907943   16.298652    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.036656    6.678068   16.294376    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.312580    1.485806   14.199854    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.602053    3.709264   14.196721    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.185091    4.453644   16.300392    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611860    2.226877   16.294597    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.176911    5.933059   14.196618    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461786    8.157063   14.190669    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.753129    8.905224   16.283008    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.466239    6.679710   16.300335    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.186468    8.909663   16.281420    ( 0.0000,  0.0000,  0.0000)
  48 H      0.267752    1.235902   20.065750    ( 0.0000,  0.0000,  0.0000)
  49 H      7.162866    2.102892   19.035006    ( 0.0000,  0.0000,  0.0000)
  50 H      5.799602    2.193559   20.735098    ( 0.0000,  0.0000,  0.0000)
  51 H      2.813388    4.232460   19.809450    ( 0.0000,  0.0000,  0.0000)
  52 H      3.723298    3.937829   18.459625    ( 0.0000,  0.0000,  0.0000)
  53 H      0.653196    3.561769   20.077527    ( 0.0000,  0.0000,  0.0000)
  54 H      0.944330    4.684898   19.018558    ( 0.0000,  0.0000,  0.0000)
  55 H      4.425162    1.366098   20.638888    ( 0.0000,  0.0000,  0.0000)
  56 H      4.287113    3.198239   20.113089    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433151    5.897096   20.795170    ( 0.0000,  0.0000,  0.0000)
  58 H      6.738288    6.640362   20.966184    ( 0.0000,  0.0000,  0.0000)
  59 H      2.807896    8.707340   20.041084    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000406    8.776416   19.010797    ( 0.0000,  0.0000,  0.0000)
  61 H      0.629283    7.876718   20.421998    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982401    8.500282   18.964097    ( 0.0000,  0.0000,  0.0000)
  63 H      4.714341    5.663066   20.327856    ( 0.0000,  0.0000,  0.0000)
  64 H      4.600229    7.222866   20.543294    ( 0.0000,  0.0000,  0.0000)
  65 O      7.431651    2.109246   19.994945    ( 0.0000,  0.0000,  0.0000)
  66 O      3.794183    4.103035   19.499253    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107671    8.706399   19.929543    ( 0.0000,  0.0000,  0.0000)
  68 O      4.796070    2.292387   20.862522    ( 0.0000,  0.0000,  0.0000)
  69 O      0.030435    6.762888   21.084362    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830517    8.755678   19.991782    ( 0.0000,  0.0000,  0.0000)
  71 O      1.148514    4.446870   19.966341    ( 0.0000,  0.0000,  0.0000)
  72 O      5.097109    6.408212   20.849460    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:08:49  -5.80   +inf  -266.694332    2             
iter:   2  13:09:52  -5.59  -3.78  -266.694415    2             
iter:   3  13:10:56  -6.47  -3.90  -266.693798    2             
iter:   4  13:11:59  -7.71  -4.76  -266.693808    2             

Converged after 4 iterations.

Dipole moment: (28.950852, 26.471045, 0.022290) |e|*Ang

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

Kinetic:       -620.615450
Potential:     +465.279772
External:        +0.000000
XC:            -122.039295
Entropy (-ST):   -0.552622
Local:          +10.957475
--------------------------
Free energy:   -266.970119
Extrapolated:  -266.693808

Fermi level: -2.30592

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.55276    0.23047
  0   295     -2.51247    0.22188
  0   296     -2.49324    0.21671
  0   297     -2.34318    0.14802

  1   294     -2.60921    0.23851
  1   295     -2.58999    0.23621
  1   296     -2.54352    0.22874
  1   297     -2.43394    0.19562



Forces in eV/Ang:
  0 Cu    0.00191    0.00039    0.03936
  1 Cu    0.00122   -0.00038    0.04630
  2 Cu   -0.00221   -0.00110    0.04061
  3 Cu    0.00125    0.00204    0.04546
  4 Cu    0.01281    0.00149   -0.00679
  5 Cu    0.01179    0.00666   -0.01540
  6 Cu    0.00656    0.00456   -0.01249
  7 Cu    0.00470    0.00358   -0.00625
  8 Cu   -0.01536   -0.00674   -0.01045
  9 Cu   -0.00856   -0.00471   -0.00137
 10 Cu    0.00133   -0.00589   -0.00436
 11 Cu    0.00767   -0.00776   -0.00827
 12 Cu   -0.01167   -0.00587    0.02085
 13 Cu   -0.00968   -0.00192    0.00642
 14 Cu    0.01104    0.04099   -0.19583
 15 Cu   -0.01730   -0.02463   -0.04600
 16 Cu   -0.00050    0.00154    0.04369
 17 Cu    0.00194    0.00275    0.03659
 18 Cu   -0.00055    0.00142    0.04220
 19 Cu   -0.00047    0.00251    0.04262
 20 Cu    0.00833   -0.00643   -0.02096
 21 Cu    0.00695    0.00406   -0.00117
 22 Cu    0.00311    0.00674   -0.01571
 23 Cu   -0.00267    0.02111   -0.02252
 24 Cu   -0.00061    0.00363    0.00636
 25 Cu    0.00275    0.00201    0.00229
 26 Cu   -0.00275    0.00116    0.00538
 27 Cu   -0.00324   -0.00606    0.01298
 28 Cu   -0.00424    0.00172    0.01744
 29 Cu   -0.00524   -0.00041    0.01381
 30 Cu    0.00115    0.00110    0.04408
 31 Cu   -0.00203   -0.00134    0.03953
 32 Cu    0.01273    0.01106    0.00285
 33 Cu    0.00702    0.00107   -0.02498
 34 Cu    0.00417   -0.00282   -0.00076
 35 Cu   -0.00527   -0.00020   -0.00200
 36 Cu   -0.00291   -0.00554    0.00934
 37 Cu   -0.00696    0.00194    0.01990
 38 Cu    0.00181    0.00385    0.04509
 39 Cu   -0.00089    0.00077    0.04508
 40 Cu    0.00422   -0.00073   -0.02803
 41 Cu    0.01594   -0.01065   -0.01799
 42 Cu    0.01523    0.00337   -0.01022
 43 Cu   -0.00554    0.00333   -0.00099
 44 Cu   -0.00309    0.00442    0.00677
 45 Cu   -0.00211    0.00087    0.02431
 46 Cu   -0.00212   -0.00779    0.01671
 47 Cu   -0.00805   -0.00837    0.01631
 48 H    -0.05593    0.01353    0.02227
 49 H     0.04307    0.02659   -0.04568
 50 H    -0.06284    0.13273   -0.18747
 51 H    -0.08136   -0.09194   -0.16799
 52 H     0.21570    0.02416    0.81732
 53 H     0.04308   -0.00712   -0.01324
 54 H    -0.01011    0.00231   -0.01907
 55 H    -0.10773    0.08400   -0.18259
 56 H     0.14872   -0.38189    0.05692
 57 H    -0.00399   -0.01250   -0.00227
 58 H    -0.00366   -0.03260   -0.00876
 59 H     0.01934    0.03025    0.00711
 60 H     0.02781    0.00942    0.00944
 61 H     0.02444    0.04946   -0.02691
 62 H     0.01800    0.04047   -0.00847
 63 H     0.02048    0.03237   -0.11675
 64 H    -0.01920   -0.00259   -0.00777
 65 O    -0.06601    0.00221    0.02194
 66 O    -0.04267   -0.24305   -0.12521
 67 O     0.00559    0.02755    0.00747
 68 O    -0.10191    0.16208   -0.31118
 69 O    -0.01642   -0.03368    0.01814
 70 O     0.01943    0.06862    0.02900
 71 O     0.07305   -0.02757   -0.02672
 72 O    -0.07303   -0.02258    0.02052

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.183742    1.489396   14.201561    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.461749    3.708045   14.199281    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.745350    1.488093   14.202900    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029535    3.709614   14.203759    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.327322    4.450136   16.303197    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.041230    2.230064   16.321888    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.749138    4.441608   16.330794    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.476784    2.237777   16.332863    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.744793    5.926698   14.206567    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.032227    8.158943   14.195177    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.315044    5.932500   14.201602    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.600143    8.161690   14.194195    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.612661    6.680681   16.296879    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.324669    8.908084   16.298705    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.036617    6.678173   16.294428    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.312520    1.485888   14.199907    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.601995    3.709301   14.196700    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.184967    4.453770   16.300301    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611812    2.226986   16.294605    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.176889    5.933126   14.196583    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461764    8.157129   14.190676    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.753100    8.905309   16.283045    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.466168    6.679799   16.300342    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.186437    8.909784   16.281468    ( 0.0000,  0.0000,  0.0000)
  48 H      0.267616    1.235979   20.065855    ( 0.0000,  0.0000,  0.0000)
  49 H      7.162858    2.102905   19.034965    ( 0.0000,  0.0000,  0.0000)
  50 H      5.799648    2.193458   20.735427    ( 0.0000,  0.0000,  0.0000)
  51 H      2.813412    4.231927   19.808439    ( 0.0000,  0.0000,  0.0000)
  52 H      3.724106    3.936385   18.459087    ( 0.0000,  0.0000,  0.0000)
  53 H      0.653452    3.561725   20.077535    ( 0.0000,  0.0000,  0.0000)
  54 H      0.944138    4.684928   19.018567    ( 0.0000,  0.0000,  0.0000)
  55 H      4.425225    1.366008   20.639176    ( 0.0000,  0.0000,  0.0000)
  56 H      4.287105    3.198109   20.113045    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433091    5.897005   20.795282    ( 0.0000,  0.0000,  0.0000)
  58 H      6.738144    6.640148   20.966119    ( 0.0000,  0.0000,  0.0000)
  59 H      2.807967    8.707429   20.041142    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000604    8.776506   19.010967    ( 0.0000,  0.0000,  0.0000)
  61 H      0.629278    7.876745   20.421965    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982415    8.500275   18.964117    ( 0.0000,  0.0000,  0.0000)
  63 H      4.714297    5.663018   20.327403    ( 0.0000,  0.0000,  0.0000)
  64 H      4.599995    7.222710   20.543387    ( 0.0000,  0.0000,  0.0000)
  65 O      7.431669    2.109333   19.994980    ( 0.0000,  0.0000,  0.0000)
  66 O      3.794322    4.102057   19.498682    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107621    8.706401   19.929584    ( 0.0000,  0.0000,  0.0000)
  68 O      4.796168    2.292240   20.862834    ( 0.0000,  0.0000,  0.0000)
  69 O      0.030262    6.762753   21.084380    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830576    8.755491   19.991936    ( 0.0000,  0.0000,  0.0000)
  71 O      1.148728    4.446822   19.966266    ( 0.0000,  0.0000,  0.0000)
  72 O      5.096832    6.408034   20.849427    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:14:55  -5.62   +inf  -266.695261    3             
iter:   2  13:15:58  -5.38  -3.68  -266.694583    2             
iter:   3  13:17:01  -6.25  -3.80  -266.693951    2             
iter:   4  13:18:04  -7.40  -4.57  -266.693927    2             
iter:   5  13:19:08  -7.70  -4.85  -266.693896    2             

Converged after 5 iterations.

Dipole moment: (28.967692, 26.465219, 0.022431) |e|*Ang

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

Kinetic:       -620.619069
Potential:     +465.283037
External:        +0.000000
XC:            -122.038831
Entropy (-ST):   -0.552637
Local:          +10.957285
--------------------------
Free energy:   -266.970215
Extrapolated:  -266.693896

Fermi level: -2.30611

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.55297    0.23048
  0   295     -2.51270    0.22189
  0   296     -2.49344    0.21671
  0   297     -2.34338    0.14803

  1   294     -2.60941    0.23851
  1   295     -2.59012    0.23620
  1   296     -2.54372    0.22875
  1   297     -2.43406    0.19559



Forces in eV/Ang:
  0 Cu    0.00189    0.00038    0.03867
  1 Cu    0.00115   -0.00036    0.04561
  2 Cu   -0.00215   -0.00111    0.03987
  3 Cu    0.00131    0.00207    0.04479
  4 Cu    0.01268    0.00160   -0.00727
  5 Cu    0.01188    0.00679   -0.01596
  6 Cu    0.00645    0.00454   -0.01321
  7 Cu    0.00458    0.00367   -0.00683
  8 Cu   -0.01538   -0.00676   -0.01063
  9 Cu   -0.00863   -0.00470   -0.00213
 10 Cu    0.00129   -0.00594   -0.00457
 11 Cu    0.00771   -0.00781   -0.00880
 12 Cu   -0.01137   -0.00588    0.01995
 13 Cu   -0.00946   -0.00217    0.00487
 14 Cu    0.01070    0.04119   -0.19733
 15 Cu   -0.01753   -0.02458   -0.04747
 16 Cu   -0.00057    0.00154    0.04289
 17 Cu    0.00195    0.00272    0.03576
 18 Cu   -0.00057    0.00143    0.04154
 19 Cu   -0.00053    0.00247    0.04186
 20 Cu    0.00815   -0.00643   -0.02153
 21 Cu    0.00669    0.00413   -0.00174
 22 Cu    0.00311    0.00675   -0.01638
 23 Cu   -0.00267    0.02139   -0.02345
 24 Cu   -0.00068    0.00380    0.00620
 25 Cu    0.00268    0.00213    0.00203
 26 Cu   -0.00284    0.00114    0.00537
 27 Cu   -0.00321   -0.00587    0.01243
 28 Cu   -0.00421    0.00166    0.01665
 29 Cu   -0.00517   -0.00004    0.01292
 30 Cu    0.00111    0.00108    0.04335
 31 Cu   -0.00202   -0.00132    0.03877
 32 Cu    0.01271    0.01128    0.00230
 33 Cu    0.00717    0.00113   -0.02562
 34 Cu    0.00412   -0.00291   -0.00094
 35 Cu   -0.00524   -0.00016   -0.00216
 36 Cu   -0.00287   -0.00558    0.00878
 37 Cu   -0.00698    0.00194    0.01929
 38 Cu    0.00190    0.00386    0.04433
 39 Cu   -0.00083    0.00071    0.04432
 40 Cu    0.00437   -0.00070   -0.02869
 41 Cu    0.01592   -0.01074   -0.01844
 42 Cu    0.01542    0.00332   -0.01074
 43 Cu   -0.00555    0.00341   -0.00134
 44 Cu   -0.00298    0.00456    0.00650
 45 Cu   -0.00211    0.00084    0.02341
 46 Cu   -0.00225   -0.00752    0.01609
 47 Cu   -0.00820   -0.00843    0.01553
 48 H    -0.05492    0.01253    0.02209
 49 H     0.04390    0.02663   -0.04234
 50 H    -0.06198    0.13235   -0.18788
 51 H    -0.08128   -0.09190   -0.16673
 52 H     0.21413    0.02527    0.81640
 53 H     0.04230   -0.00754   -0.01319
 54 H    -0.00978    0.00230   -0.01832
 55 H    -0.10693    0.08368   -0.18233
 56 H     0.14920   -0.38393    0.05754
 57 H    -0.00371   -0.01283   -0.00245
 58 H    -0.00365   -0.03226   -0.00865
 59 H     0.01883    0.02954    0.00692
 60 H     0.02723    0.00898    0.00992
 61 H     0.02413    0.04923   -0.02664
 62 H     0.01801    0.04067   -0.00794
 63 H     0.02119    0.03360   -0.11518
 64 H    -0.01984   -0.00093   -0.00857
 65 O    -0.06717    0.00337    0.01894
 66 O    -0.04381   -0.23451   -0.12612
 67 O     0.00634    0.02785    0.00657
 68 O    -0.10332    0.16456   -0.31479
 69 O    -0.01665   -0.03192    0.01715
 70 O     0.01871    0.06971    0.02842
 71 O     0.07355   -0.02599   -0.02809
 72 O    -0.07243   -0.02749    0.02049

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.183754    1.489496   14.201602    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.461711    3.708072   14.199341    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.745340    1.488158   14.202941    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029508    3.709649   14.203767    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.327238    4.450276   16.303258    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.041135    2.230223   16.322174    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.749123    4.441717   16.330697    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.476747    2.237880   16.333080    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.744758    5.926746   14.206651    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.032201    8.159005   14.195177    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.315009    5.932575   14.201591    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.600118    8.161832   14.194177    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.612584    6.680840   16.296840    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.324615    8.908257   16.298762    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.036570    6.678302   16.294483    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.312446    1.485986   14.199970    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.601924    3.709346   14.196673    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.184817    4.453923   16.300183    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611753    2.227118   16.294609    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.176862    5.933208   14.196538    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461738    8.157211   14.190682    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.753063    8.905411   16.283084    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.466080    6.679909   16.300344    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.186397    8.909930   16.281520    ( 0.0000,  0.0000,  0.0000)
  48 H      0.267454    1.236071   20.065983    ( 0.0000,  0.0000,  0.0000)
  49 H      7.162847    2.102923   19.034913    ( 0.0000,  0.0000,  0.0000)
  50 H      5.799699    2.193334   20.735830    ( 0.0000,  0.0000,  0.0000)
  51 H      2.813449    4.231269   19.807204    ( 0.0000,  0.0000,  0.0000)
  52 H      3.725109    3.934604   18.458423    ( 0.0000,  0.0000,  0.0000)
  53 H      0.653764    3.561670   20.077543    ( 0.0000,  0.0000,  0.0000)
  54 H      0.943901    4.684966   19.018582    ( 0.0000,  0.0000,  0.0000)
  55 H      4.425305    1.365890   20.639531    ( 0.0000,  0.0000,  0.0000)
  56 H      4.287095    3.197935   20.112987    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433020    5.896892   20.795420    ( 0.0000,  0.0000,  0.0000)
  58 H      6.737966    6.639885   20.966039    ( 0.0000,  0.0000,  0.0000)
  59 H      2.808057    8.707531   20.041213    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000846    8.776612   19.011171    ( 0.0000,  0.0000,  0.0000)
  61 H      0.629269    7.876777   20.421928    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982431    8.500269   18.964142    ( 0.0000,  0.0000,  0.0000)
  63 H      4.714245    5.662959   20.326853    ( 0.0000,  0.0000,  0.0000)
  64 H      4.599704    7.222523   20.543498    ( 0.0000,  0.0000,  0.0000)
  65 O      7.431702    2.109433   19.995043    ( 0.0000,  0.0000,  0.0000)
  66 O      3.794493    4.100853   19.497982    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107561    8.706403   19.929637    ( 0.0000,  0.0000,  0.0000)
  68 O      4.796304    2.292064   20.863218    ( 0.0000,  0.0000,  0.0000)
  69 O      0.030052    6.762584   21.084401    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830637    8.755267   19.992130    ( 0.0000,  0.0000,  0.0000)
  71 O      1.148993    4.446762   19.966170    ( 0.0000,  0.0000,  0.0000)
  72 O      5.096489    6.407804   20.849386    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:22:55  -5.14   +inf  -266.698551    3             
iter:   2  13:23:59  -4.82  -3.41  -266.696698    2             
iter:   3  13:25:02  -5.72  -3.51  -266.694078    2             
iter:   4  13:26:05  -6.97  -4.53  -266.694048    2             
iter:   5  13:27:08  -7.54  -4.76  -266.694012    2             

Converged after 5 iterations.

Dipole moment: (28.988476, 26.458070, 0.021943) |e|*Ang

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

Kinetic:       -620.589104
Potential:     +465.255773
External:        +0.000000
XC:            -122.041315
Entropy (-ST):   -0.552635
Local:          +10.956951
--------------------------
Free energy:   -266.970330
Extrapolated:  -266.694012

Fermi level: -2.30650

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.55335    0.23048
  0   295     -2.51314    0.22190
  0   296     -2.49384    0.21671
  0   297     -2.34379    0.14804

  1   294     -2.60981    0.23851
  1   295     -2.59045    0.23619
  1   296     -2.54413    0.22875
  1   297     -2.43445    0.19559



Forces in eV/Ang:
  0 Cu    0.00189    0.00043    0.03874
  1 Cu    0.00113   -0.00036    0.04569
  2 Cu   -0.00213   -0.00106    0.03990
  3 Cu    0.00134    0.00206    0.04489
  4 Cu    0.01263    0.00153   -0.00707
  5 Cu    0.01190    0.00693   -0.01568
  6 Cu    0.00635    0.00444   -0.01311
  7 Cu    0.00455    0.00377   -0.00655
  8 Cu   -0.01559   -0.00707   -0.01086
  9 Cu   -0.00870   -0.00466   -0.00274
 10 Cu    0.00122   -0.00614   -0.00479
 11 Cu    0.00780   -0.00784   -0.00913
 12 Cu   -0.01104   -0.00599    0.01891
 13 Cu   -0.00909   -0.00274    0.00320
 14 Cu    0.01033    0.04131   -0.19777
 15 Cu   -0.01769   -0.02483   -0.04889
 16 Cu   -0.00061    0.00149    0.04292
 17 Cu    0.00194    0.00273    0.03576
 18 Cu   -0.00058    0.00139    0.04156
 19 Cu   -0.00056    0.00247    0.04190
 20 Cu    0.00809   -0.00626   -0.02141
 21 Cu    0.00659    0.00415   -0.00161
 22 Cu    0.00307    0.00674   -0.01634
 23 Cu   -0.00264    0.02155   -0.02410
 24 Cu   -0.00061    0.00383    0.00621
 25 Cu    0.00277    0.00209    0.00210
 26 Cu   -0.00283    0.00087    0.00553
 27 Cu   -0.00303   -0.00586    0.01181
 28 Cu   -0.00407    0.00120    0.01579
 29 Cu   -0.00504    0.00013    0.01192
 30 Cu    0.00109    0.00113    0.04340
 31 Cu   -0.00202   -0.00134    0.03879
 32 Cu    0.01265    0.01150    0.00256
 33 Cu    0.00721    0.00110   -0.02547
 34 Cu    0.00439   -0.00327   -0.00133
 35 Cu   -0.00500   -0.00013   -0.00236
 36 Cu   -0.00252   -0.00576    0.00828
 37 Cu   -0.00689    0.00161    0.01854
 38 Cu    0.00194    0.00380    0.04435
 39 Cu   -0.00079    0.00071    0.04436
 40 Cu    0.00438   -0.00050   -0.02862
 41 Cu    0.01592   -0.01067   -0.01822
 42 Cu    0.01550    0.00327   -0.01057
 43 Cu   -0.00557    0.00336   -0.00117
 44 Cu   -0.00296    0.00453    0.00647
 45 Cu   -0.00214    0.00060    0.02261
 46 Cu   -0.00222   -0.00728    0.01520
 47 Cu   -0.00826   -0.00878    0.01465
 48 H    -0.05363    0.01105    0.02234
 49 H     0.04515    0.02675   -0.03752
 50 H    -0.06004    0.13155   -0.18735
 51 H    -0.08076   -0.09384   -0.16678
 52 H     0.21325    0.02328    0.81578
 53 H     0.04227   -0.00813   -0.01309
 54 H    -0.00970    0.00228   -0.01730
 55 H    -0.10575    0.08350   -0.18102
 56 H     0.14888   -0.38537    0.05666
 57 H    -0.00364   -0.01344   -0.00222
 58 H    -0.00364   -0.03242   -0.00850
 59 H     0.01780    0.02886    0.00710
 60 H     0.02699    0.00869    0.01141
 61 H     0.02392    0.04923   -0.02644
 62 H     0.01801    0.04084   -0.00706
 63 H     0.02190    0.03494   -0.11461
 64 H    -0.02110    0.00021   -0.00898
 65 O    -0.06811    0.00344    0.01565
 66 O    -0.04374   -0.24275   -0.12528
 67 O     0.00613    0.02675    0.00605
 68 O    -0.10344    0.16165   -0.31114
 69 O    -0.01694   -0.03318    0.01761
 70 O     0.01969    0.07121    0.02684
 71 O     0.07479   -0.02645   -0.02925
 72 O    -0.07389   -0.02973    0.01972

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.183765    1.489617   14.201649    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.461664    3.708106   14.199407    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.745327    1.488237   14.202988    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029476    3.709691   14.203772    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.327137    4.450447   16.303320    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.041019    2.230417   16.322511    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.749103    4.441848   16.330573    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.476700    2.238005   16.333331    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.744715    5.926806   14.206746    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.032170    8.159083   14.195177    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.314966    5.932667   14.201577    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.600087    8.162003   14.194157    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.612491    6.681036   16.296785    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.324550    8.908464   16.298821    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.036512    6.678463   16.294539    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.312358    1.486104   14.200044    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.601838    3.709402   14.196637    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.184635    4.454107   16.300029    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611683    2.227277   16.294605    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.176827    5.933309   14.196483    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461707    8.157312   14.190687    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.753018    8.905533   16.283122    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.465972    6.680043   16.300336    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.186348    8.910105   16.281573    ( 0.0000,  0.0000,  0.0000)
  48 H      0.267267    1.236174   20.066137    ( 0.0000,  0.0000,  0.0000)
  49 H      7.162838    2.102947   19.034868    ( 0.0000,  0.0000,  0.0000)
  50 H      5.799764    2.193181   20.736320    ( 0.0000,  0.0000,  0.0000)
  51 H      2.813502    4.230451   19.805697    ( 0.0000,  0.0000,  0.0000)
  52 H      3.726355    3.932406   18.457605    ( 0.0000,  0.0000,  0.0000)
  53 H      0.654139    3.561600   20.077553    ( 0.0000,  0.0000,  0.0000)
  54 H      0.943608    4.685014   19.018606    ( 0.0000,  0.0000,  0.0000)
  55 H      4.425409    1.365740   20.639970    ( 0.0000,  0.0000,  0.0000)
  56 H      4.287084    3.197701   20.112912    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432933    5.896751   20.795589    ( 0.0000,  0.0000,  0.0000)
  58 H      6.737749    6.639563   20.965943    ( 0.0000,  0.0000,  0.0000)
  59 H      2.808164    8.707645   20.041299    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001142    8.776735   19.011420    ( 0.0000,  0.0000,  0.0000)
  61 H      0.629254    7.876817   20.421885    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982451    8.500267   18.964178    ( 0.0000,  0.0000,  0.0000)
  63 H      4.714185    5.662893   20.326187    ( 0.0000,  0.0000,  0.0000)
  64 H      4.599339    7.222302   20.543630    ( 0.0000,  0.0000,  0.0000)
  65 O      7.431751    2.109546   19.995126    ( 0.0000,  0.0000,  0.0000)
  66 O      3.794702    4.099344   19.497128    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107489    8.706399   19.929701    ( 0.0000,  0.0000,  0.0000)
  68 O      4.796482    2.291846   20.863701    ( 0.0000,  0.0000,  0.0000)
  69 O      0.029797    6.762370   21.084428    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830705    8.755005   19.992367    ( 0.0000,  0.0000,  0.0000)
  71 O      1.149324    4.446686   19.966046    ( 0.0000,  0.0000,  0.0000)
  72 O      5.096062    6.407498   20.849333    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:30:54  -5.04   +inf  -266.699661    3             
iter:   2  13:31:57  -4.73  -3.36  -266.697463    3             
iter:   3  13:33:00  -5.62  -3.46  -266.694236    2             
iter:   4  13:34:03  -6.81  -4.41  -266.694202    2             
iter:   5  13:35:06  -7.30  -4.64  -266.694154    2             
iter:   6  13:36:09  -7.62  -4.62  -266.694140    2             

Converged after 6 iterations.

Dipole moment: (29.013744, 26.449279, 0.021455) |e|*Ang

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

Kinetic:       -620.573963
Potential:     +465.242019
External:        +0.000000
XC:            -122.042975
Entropy (-ST):   -0.552657
Local:          +10.957107
--------------------------
Free energy:   -266.970469
Extrapolated:  -266.694140

Fermi level: -2.30692

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.55374    0.23047
  0   295     -2.51358    0.22190
  0   296     -2.49426    0.21672
  0   297     -2.34425    0.14807

  1   294     -2.61029    0.23852
  1   295     -2.59086    0.23619
  1   296     -2.54459    0.22876
  1   297     -2.43489    0.19560



Forces in eV/Ang:
  0 Cu    0.00187    0.00021    0.03809
  1 Cu    0.00117   -0.00010    0.04506
  2 Cu   -0.00217   -0.00129    0.03920
  3 Cu    0.00131    0.00231    0.04429
  4 Cu    0.01249    0.00210   -0.00693
  5 Cu    0.01186    0.00706   -0.01575
  6 Cu    0.00626    0.00479   -0.01321
  7 Cu    0.00459    0.00386   -0.00655
  8 Cu   -0.01561   -0.00676   -0.00937
  9 Cu   -0.00859   -0.00437   -0.00155
 10 Cu    0.00124   -0.00570   -0.00302
 11 Cu    0.00773   -0.00760   -0.00767
 12 Cu   -0.01072   -0.00568    0.01903
 13 Cu   -0.00883   -0.00263    0.00207
 14 Cu    0.00986    0.04207   -0.19883
 15 Cu   -0.01808   -0.02430   -0.04998
 16 Cu   -0.00056    0.00176    0.04227
 17 Cu    0.00195    0.00246    0.03511
 18 Cu   -0.00059    0.00165    0.04112
 19 Cu   -0.00051    0.00220    0.04130
 20 Cu    0.00801   -0.00661   -0.02157
 21 Cu    0.00634    0.00429   -0.00151
 22 Cu    0.00303    0.00683   -0.01666
 23 Cu   -0.00255    0.02144   -0.02328
 24 Cu   -0.00065    0.00371    0.00781
 25 Cu    0.00264    0.00191    0.00352
 26 Cu   -0.00298    0.00051    0.00707
 27 Cu   -0.00304   -0.00615    0.01269
 28 Cu   -0.00418    0.00107    0.01624
 29 Cu   -0.00506    0.00010    0.01244
 30 Cu    0.00116    0.00090    0.04272
 31 Cu   -0.00202   -0.00109    0.03809
 32 Cu    0.01258    0.01170    0.00255
 33 Cu    0.00732    0.00154   -0.02548
 34 Cu    0.00422   -0.00296    0.00024
 35 Cu   -0.00510    0.00026   -0.00077
 36 Cu   -0.00245   -0.00555    0.00893
 37 Cu   -0.00693    0.00221    0.01924
 38 Cu    0.00191    0.00407    0.04371
 39 Cu   -0.00085    0.00044    0.04373
 40 Cu    0.00439   -0.00081   -0.02884
 41 Cu    0.01591   -0.01123   -0.01818
 42 Cu    0.01570    0.00324   -0.01060
 43 Cu   -0.00568    0.00317    0.00025
 44 Cu   -0.00285    0.00439    0.00797
 45 Cu   -0.00217    0.00054    0.02318
 46 Cu   -0.00232   -0.00749    0.01606
 47 Cu   -0.00835   -0.00892    0.01524
 48 H    -0.05184    0.00912    0.02184
 49 H     0.04659    0.02691   -0.03173
 50 H    -0.05766    0.13087   -0.18842
 51 H    -0.08097   -0.09322   -0.16471
 52 H     0.21043    0.02604    0.81478
 53 H     0.04106   -0.00848   -0.01315
 54 H    -0.00915    0.00243   -0.01677
 55 H    -0.10428    0.08388   -0.18065
 56 H     0.14999   -0.38859    0.05818
 57 H    -0.00306   -0.01413   -0.00282
 58 H    -0.00336   -0.03183   -0.00838
 59 H     0.01635    0.02779    0.00663
 60 H     0.02588    0.00796    0.01270
 61 H     0.02352    0.04878   -0.02620
 62 H     0.01798    0.04100   -0.00653
 63 H     0.02206    0.03503   -0.11326
 64 H    -0.02115    0.00146   -0.00993
 65 O    -0.07216    0.00690    0.00590
 66 O    -0.04582   -0.22428   -0.13032
 67 O     0.00744    0.02765    0.00385
 68 O    -0.10968    0.16579   -0.31922
 69 O    -0.01784   -0.02890    0.01564
 70 O     0.02040    0.07242    0.02361
 71 O     0.07516   -0.02339   -0.03205
 72 O    -0.07249   -0.03522    0.01999

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.183776    1.489765   14.201711    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.461607    3.708150   14.199487    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.745310    1.488334   14.203053    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029438    3.709743   14.203780    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.327018    4.450655   16.303384    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.040876    2.230655   16.322908    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.749075    4.442009   16.330416    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.476639    2.238160   16.333619    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.744663    5.926878   14.206859    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.032132    8.159178   14.195185    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.314913    5.932778   14.201568    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.600048    8.162208   14.194140    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.612378    6.681274   16.296716    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.324470    8.908714   16.298881    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.036440    6.678661   16.294597    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.312250    1.486248   14.200140    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.601734    3.709473   14.196598    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.184415    4.454332   16.299834    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611597    2.227473   16.294594    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.176784    5.933430   14.196423    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461669    8.157437   14.190700    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752961    8.905679   16.283162    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.465839    6.680206   16.300320    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.186284    8.910315   16.281629    ( 0.0000,  0.0000,  0.0000)
  48 H      0.267060    1.236281   20.066321    ( 0.0000,  0.0000,  0.0000)
  49 H      7.162838    2.102979   19.034861    ( 0.0000,  0.0000,  0.0000)
  50 H      5.799857    2.192990   20.736913    ( 0.0000,  0.0000,  0.0000)
  51 H      2.813578    4.229447   19.803870    ( 0.0000,  0.0000,  0.0000)
  52 H      3.727896    3.929712   18.456589    ( 0.0000,  0.0000,  0.0000)
  53 H      0.654586    3.561510   20.077564    ( 0.0000,  0.0000,  0.0000)
  54 H      0.943249    4.685075   19.018645    ( 0.0000,  0.0000,  0.0000)
  55 H      4.425550    1.365554   20.640516    ( 0.0000,  0.0000,  0.0000)
  56 H      4.287075    3.197383   20.112820    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432832    5.896573   20.795793    ( 0.0000,  0.0000,  0.0000)
  58 H      6.737485    6.639171   20.965826    ( 0.0000,  0.0000,  0.0000)
  59 H      2.808286    8.707767   20.041401    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001496    8.776874   19.011732    ( 0.0000,  0.0000,  0.0000)
  61 H      0.629230    7.876863   20.421839    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982476    8.500269   18.964232    ( 0.0000,  0.0000,  0.0000)
  63 H      4.714119    5.662818   20.325391    ( 0.0000,  0.0000,  0.0000)
  64 H      4.598886    7.222045   20.543783    ( 0.0000,  0.0000,  0.0000)
  65 O      7.431800    2.109693   19.995185    ( 0.0000,  0.0000,  0.0000)
  66 O      3.794950    4.097560   19.496060    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107408    8.706393   19.929770    ( 0.0000,  0.0000,  0.0000)
  68 O      4.796681    2.291596   20.864268    ( 0.0000,  0.0000,  0.0000)
  69 O      0.029484    6.762121   21.084453    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830784    8.754698   19.992638    ( 0.0000,  0.0000,  0.0000)
  71 O      1.149735    4.446608   19.965872    ( 0.0000,  0.0000,  0.0000)
  72 O      5.095542    6.407067   20.849267    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:38:54  -5.18   +inf  -266.697100    3             
iter:   2  13:39:57  -5.09  -3.51  -266.695831    2             
iter:   3  13:41:00  -5.90  -3.65  -266.694495    2             
iter:   4  13:42:03  -6.49  -4.26  -266.694342    2             
iter:   5  13:43:07  -6.99  -4.63  -266.694301    2             
iter:   6  13:44:10  -7.81  -4.49  -266.694310    2             

Converged after 6 iterations.

Dipole moment: (29.044675, 26.438716, 0.020556) |e|*Ang

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

Kinetic:       -620.494046
Potential:     +465.171111
External:        +0.000000
XC:            -122.051904
Entropy (-ST):   -0.552646
Local:          +10.956853
--------------------------
Free energy:   -266.970633
Extrapolated:  -266.694310

Fermi level: -2.30714

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.55396    0.23047
  0   295     -2.51387    0.22192
  0   296     -2.49451    0.21672
  0   297     -2.34451    0.14808

  1   294     -2.61051    0.23852
  1   295     -2.59097    0.23618
  1   296     -2.54483    0.22876
  1   297     -2.43528    0.19567



Forces in eV/Ang:
  0 Cu    0.00185    0.00030    0.03953
  1 Cu    0.00115   -0.00021    0.04646
  2 Cu   -0.00215   -0.00120    0.04060
  3 Cu    0.00132    0.00221    0.04568
  4 Cu    0.01241    0.00190   -0.00568
  5 Cu    0.01187    0.00718   -0.01434
  6 Cu    0.00610    0.00457   -0.01207
  7 Cu    0.00454    0.00394   -0.00512
  8 Cu   -0.01587   -0.00733   -0.00969
  9 Cu   -0.00859   -0.00437   -0.00229
 10 Cu    0.00113   -0.00609   -0.00332
 11 Cu    0.00780   -0.00768   -0.00797
 12 Cu   -0.01033   -0.00591    0.01690
 13 Cu   -0.00827   -0.00360   -0.00110
 14 Cu    0.00941    0.04227   -0.20020
 15 Cu   -0.01821   -0.02483   -0.05268
 16 Cu   -0.00059    0.00170    0.04365
 17 Cu    0.00195    0.00258    0.03648
 18 Cu   -0.00060    0.00161    0.04247
 19 Cu   -0.00054    0.00231    0.04271
 20 Cu    0.00796   -0.00630   -0.02041
 21 Cu    0.00621    0.00434   -0.00038
 22 Cu    0.00297    0.00687   -0.01574
 23 Cu   -0.00248    0.02169   -0.02406
 24 Cu   -0.00059    0.00373    0.00779
 25 Cu    0.00274    0.00189    0.00360
 26 Cu   -0.00293    0.00011    0.00724
 27 Cu   -0.00281   -0.00615    0.01127
 28 Cu   -0.00402    0.00034    0.01444
 29 Cu   -0.00488    0.00033    0.01046
 30 Cu    0.00116    0.00099    0.04414
 31 Cu   -0.00202   -0.00122    0.03947
 32 Cu    0.01253    0.01191    0.00391
 33 Cu    0.00740    0.00140   -0.02428
 34 Cu    0.00462   -0.00359   -0.00034
 35 Cu   -0.00474    0.00018   -0.00091
 36 Cu   -0.00190   -0.00587    0.00754
 37 Cu   -0.00682    0.00161    0.01744
 38 Cu    0.00195    0.00401    0.04507
 39 Cu   -0.00082    0.00055    0.04514
 40 Cu    0.00439   -0.00046   -0.02770
 41 Cu    0.01589   -0.01106   -0.01685
 42 Cu    0.01581    0.00321   -0.00949
 43 Cu   -0.00564    0.00315    0.00051
 44 Cu   -0.00280    0.00433    0.00790
 45 Cu   -0.00217    0.00021    0.02152
 46 Cu   -0.00215   -0.00707    0.01419
 47 Cu   -0.00836   -0.00944    0.01337
 48 H    -0.05064    0.00793    0.02199
 49 H     0.04732    0.02713   -0.02849
 50 H    -0.05524    0.12983   -0.18742
 51 H    -0.08059   -0.09636   -0.16546
 52 H     0.20906    0.02250    0.81389
 53 H     0.04174   -0.00837   -0.01326
 54 H    -0.00939    0.00288   -0.01682
 55 H    -0.10263    0.08383   -0.17849
 56 H     0.14952   -0.39042    0.05671
 57 H    -0.00320   -0.01473   -0.00233
 58 H    -0.00340   -0.03233   -0.00818
 59 H     0.01486    0.02688    0.00688
 60 H     0.02583    0.00761    0.01395
 61 H     0.02327    0.04882   -0.02606
 62 H     0.01785    0.04098   -0.00635
 63 H     0.02156    0.03386   -0.11489
 64 H    -0.02144   -0.00010   -0.00942
 65 O    -0.07262    0.00655    0.00379
 66 O    -0.04501   -0.23980   -0.12864
 67 O     0.00694    0.02619    0.00422
 68 O    -0.10997    0.16035   -0.31265
 69 O    -0.01804   -0.03137    0.01671
 70 O     0.02254    0.07404    0.02198
 71 O     0.07684   -0.02543   -0.03189
 72 O    -0.07483   -0.03282    0.01985

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.183785    1.489942   14.201789    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.461536    3.708205   14.199579    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.745288    1.488451   14.203136    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029392    3.709806   14.203789    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.326879    4.450909   16.303440    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.040702    2.230942   16.323365    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.749037    4.442203   16.330213    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.476561    2.238346   16.333937    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.744600    5.926967   14.206989    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.032085    8.159295   14.195202    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.314849    5.932911   14.201565    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.599999    8.162449   14.194130    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.612244    6.681564   16.296621    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.324372    8.909010   16.298934    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.036353    6.678905   16.294647    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.312119    1.486419   14.200261    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.601608    3.709561   14.196555    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.184151    4.454604   16.299580    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611494    2.227710   16.294564    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.176730    5.933577   14.196358    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461625    8.157588   14.190720    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752891    8.905851   16.283193    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.465678    6.680405   16.300282    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.186204    8.910562   16.281678    ( 0.0000,  0.0000,  0.0000)
  48 H      0.266839    1.236385   20.066542    ( 0.0000,  0.0000,  0.0000)
  49 H      7.162855    2.103024   19.034919    ( 0.0000,  0.0000,  0.0000)
  50 H      5.799997    2.192752   20.737628    ( 0.0000,  0.0000,  0.0000)
  51 H      2.813684    4.228206   19.801660    ( 0.0000,  0.0000,  0.0000)
  52 H      3.729802    3.926412   18.455338    ( 0.0000,  0.0000,  0.0000)
  53 H      0.655119    3.561396   20.077574    ( 0.0000,  0.0000,  0.0000)
  54 H      0.942808    4.685156   19.018702    ( 0.0000,  0.0000,  0.0000)
  55 H      4.425742    1.365327   20.641196    ( 0.0000,  0.0000,  0.0000)
  56 H      4.287067    3.196954   20.112700    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432713    5.896349   20.796040    ( 0.0000,  0.0000,  0.0000)
  58 H      6.737167    6.638693   20.965686    ( 0.0000,  0.0000,  0.0000)
  59 H      2.808416    8.707890   20.041523    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001919    8.777028   19.012124    ( 0.0000,  0.0000,  0.0000)
  61 H      0.629193    7.876917   20.421789    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982505    8.500280   18.964306    ( 0.0000,  0.0000,  0.0000)
  63 H      4.714040    5.662720   20.324433    ( 0.0000,  0.0000,  0.0000)
  64 H      4.598329    7.221733   20.543962    ( 0.0000,  0.0000,  0.0000)
  65 O      7.431848    2.109878   19.995204    ( 0.0000,  0.0000,  0.0000)
  66 O      3.795249    4.095366   19.494745    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107315    8.706377   19.929846    ( 0.0000,  0.0000,  0.0000)
  68 O      4.796902    2.291281   20.864966    ( 0.0000,  0.0000,  0.0000)
  69 O      0.029103    6.761816   21.084484    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830889    8.754344   19.992942    ( 0.0000,  0.0000,  0.0000)
  71 O      1.150247    4.446515   19.965641    ( 0.0000,  0.0000,  0.0000)
  72 O      5.094901    6.406497   20.849182    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:47:11  -5.26   +inf  -266.695674    3             
iter:   2  13:48:14  -5.57  -3.69  -266.695091    3             
iter:   3  13:49:17  -6.20  -3.92  -266.694753    2             
iter:   4  13:50:20  -6.23  -4.13  -266.694530    3             
iter:   5  13:51:23  -7.32  -4.64  -266.694515    2             
iter:   6  13:52:26  -7.25  -4.54  -266.694519    2             
iter:   7  13:53:29  -7.48  -4.99  -266.694552    2             

Converged after 7 iterations.

Dipole moment: (29.082222, 26.426294, 0.018343) |e|*Ang

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

Kinetic:       -620.820616
Potential:     +465.465753
External:        +0.000000
XC:            -122.020331
Entropy (-ST):   -0.552547
Local:          +10.956915
--------------------------
Free energy:   -266.970826
Extrapolated:  -266.694552

Fermi level: -2.30827

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.55493    0.23044
  0   295     -2.51497    0.22191
  0   296     -2.49556    0.21670
  0   297     -2.34555    0.14803

  1   294     -2.61160    0.23851
  1   295     -2.59206    0.23617
  1   296     -2.54595    0.22876
  1   297     -2.43639    0.19566



Forces in eV/Ang:
  0 Cu    0.00184    0.00036    0.04165
  1 Cu    0.00111   -0.00029    0.04841
  2 Cu   -0.00198   -0.00117    0.04292
  3 Cu    0.00140    0.00213    0.04763
  4 Cu    0.01225    0.00195   -0.00440
  5 Cu    0.01160    0.00711   -0.01336
  6 Cu    0.00617    0.00450   -0.01137
  7 Cu    0.00470    0.00391   -0.00429
  8 Cu   -0.01590   -0.00744   -0.00953
  9 Cu   -0.00826   -0.00415   -0.00183
 10 Cu    0.00100   -0.00568   -0.00221
 11 Cu    0.00748   -0.00746   -0.00698
 12 Cu   -0.01123   -0.00595    0.02273
 13 Cu   -0.00883   -0.00286    0.00406
 14 Cu    0.00938    0.04205   -0.19382
 15 Cu   -0.01789   -0.02403   -0.04764
 16 Cu   -0.00053    0.00162    0.04576
 17 Cu    0.00196    0.00255    0.03883
 18 Cu   -0.00055    0.00152    0.04437
 19 Cu   -0.00054    0.00237    0.04479
 20 Cu    0.00812   -0.00618   -0.01916
 21 Cu    0.00618    0.00467    0.00107
 22 Cu    0.00295    0.00721   -0.01462
 23 Cu   -0.00251    0.02184   -0.02434
 24 Cu   -0.00063    0.00384    0.00796
 25 Cu    0.00267    0.00223    0.00348
 26 Cu   -0.00281   -0.00006    0.00709
 27 Cu   -0.00312   -0.00599    0.01678
 28 Cu   -0.00452    0.00103    0.02012
 29 Cu   -0.00528    0.00023    0.01625
 30 Cu    0.00099    0.00108    0.04633
 31 Cu   -0.00205   -0.00109    0.04180
 32 Cu    0.01251    0.01194    0.00516
 33 Cu    0.00729    0.00143   -0.02323
 34 Cu    0.00445   -0.00337    0.00013
 35 Cu   -0.00504    0.00052   -0.00080
 36 Cu   -0.00134   -0.00605    0.01401
 37 Cu   -0.00710    0.00216    0.02402
 38 Cu    0.00184    0.00398    0.04712
 39 Cu   -0.00084    0.00068    0.04720
 40 Cu    0.00433   -0.00030   -0.02630
 41 Cu    0.01567   -0.01114   -0.01548
 42 Cu    0.01572    0.00350   -0.00787
 43 Cu   -0.00589    0.00376    0.00021
 44 Cu   -0.00314    0.00448    0.00792
 45 Cu   -0.00232    0.00130    0.02798
 46 Cu   -0.00187   -0.00716    0.01994
 47 Cu   -0.00819   -0.00880    0.01916
 48 H    -0.04939    0.00754    0.02080
 49 H     0.04689    0.02719   -0.02898
 50 H    -0.05426    0.12961   -0.18959
 51 H    -0.08054   -0.09424   -0.16232
 52 H     0.20332    0.02949    0.81442
 53 H     0.04053   -0.00702   -0.01352
 54 H    -0.00844    0.00334   -0.01803
 55 H    -0.10155    0.08354   -0.17910
 56 H     0.15086   -0.39379    0.05889
 57 H    -0.00248   -0.01481   -0.00324
 58 H    -0.00319   -0.03119   -0.00796
 59 H     0.01405    0.02556    0.00591
 60 H     0.02424    0.00663    0.01291
 61 H     0.02293    0.04831   -0.02583
 62 H     0.01764    0.04091   -0.00700
 63 H     0.01958    0.03002   -0.11494
 64 H    -0.01868   -0.00163   -0.00958
 65 O    -0.07388    0.00873    0.00088
 66 O    -0.04664   -0.20734   -0.14347
 67 O     0.00947    0.02915    0.00319
 68 O    -0.11657    0.16888   -0.32778
 69 O    -0.01837   -0.02419    0.01306
 70 O     0.02137    0.07559    0.02069
 71 O     0.07595   -0.02355   -0.03311
 72 O    -0.07161   -0.03000    0.02287

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.183790    1.490154   14.201889    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.461453    3.708278   14.199692    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.745259    1.488596   14.203249    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029334    3.709883   14.203806    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.326708    4.451220   16.303525    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.040483    2.231300   16.323938    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.748989    4.442434   16.330011    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.476462    2.238577   16.334332    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.744522    5.927074   14.207141    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.032028    8.159439   14.195231    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.314769    5.933074   14.201568    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.599939    8.162736   14.194126    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.612079    6.681919   16.296533    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.324248    8.909370   16.299016    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.036242    6.679204   16.294726    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311959    1.486627   14.200416    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.601454    3.709673   14.196506    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.183836    4.454933   16.299294    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611369    2.228000   16.294555    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.176662    5.933759   14.196285    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461569    8.157774   14.190750    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752803    8.906060   16.283259    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.465482    6.680646   16.300256    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.186104    8.910860   16.281758    ( 0.0000,  0.0000,  0.0000)
  48 H      0.266613    1.236481   20.066796    ( 0.0000,  0.0000,  0.0000)
  49 H      7.162888    2.103085   19.035056    ( 0.0000,  0.0000,  0.0000)
  50 H      5.800201    2.192455   20.738482    ( 0.0000,  0.0000,  0.0000)
  51 H      2.813834    4.226695   19.798999    ( 0.0000,  0.0000,  0.0000)
  52 H      3.732145    3.922406   18.453777    ( 0.0000,  0.0000,  0.0000)
  53 H      0.655745    3.561264   20.077582    ( 0.0000,  0.0000,  0.0000)
  54 H      0.942268    4.685264   19.018771    ( 0.0000,  0.0000,  0.0000)
  55 H      4.426008    1.365051   20.642042    ( 0.0000,  0.0000,  0.0000)
  56 H      4.287069    3.196377   20.112556    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432579    5.896068   20.796332    ( 0.0000,  0.0000,  0.0000)
  58 H      6.736786    6.638117   20.965520    ( 0.0000,  0.0000,  0.0000)
  59 H      2.808549    8.708000   20.041662    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002415    8.777190   19.012607    ( 0.0000,  0.0000,  0.0000)
  61 H      0.629137    7.876976   20.421737    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982540    8.500302   18.964402    ( 0.0000,  0.0000,  0.0000)
  63 H      4.713930    5.662560   20.323280    ( 0.0000,  0.0000,  0.0000)
  64 H      4.597664    7.221336   20.544175    ( 0.0000,  0.0000,  0.0000)
  65 O      7.431891    2.110125   19.995153    ( 0.0000,  0.0000,  0.0000)
  66 O      3.795601    4.092909   19.493020    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107223    8.706369   19.929925    ( 0.0000,  0.0000,  0.0000)
  68 O      4.797103    2.290944   20.865727    ( 0.0000,  0.0000,  0.0000)
  69 O      0.028636    6.761495   21.084495    ( 0.0000,  0.0000,  0.0000)
  70 O      3.831018    8.753938   19.993276    ( 0.0000,  0.0000,  0.0000)
  71 O      1.150871    4.446421   19.965331    ( 0.0000,  0.0000,  0.0000)
  72 O      5.094137    6.405772   20.849098    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:55:12  -5.13   +inf  -266.695327    3             
iter:   2  13:56:15  -5.62  -3.74  -266.695309    3             
iter:   3  13:57:18  -6.41  -3.86  -266.694764    2             
iter:   4  13:58:22  -6.82  -4.31  -266.694777    2             
iter:   5  13:59:25  -6.95  -4.51  -266.694762    2             
iter:   6  14:00:28  -7.33  -4.72  -266.694746    2             
iter:   7  14:01:31  -6.79  -4.72  -266.694760    2             
iter:   8  14:02:34  -8.36  -5.02  -266.694752    2             

Converged after 8 iterations.

Dipole moment: (29.127528, 26.410318, 0.018703) |e|*Ang

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

Kinetic:       -620.573218
Potential:     +465.244697
External:        +0.000000
XC:            -122.046410
Entropy (-ST):   -0.552580
Local:          +10.956469
--------------------------
Free energy:   -266.971042
Extrapolated:  -266.694752

Fermi level: -2.30857

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.55520    0.23044
  0   295     -2.51534    0.22193
  0   296     -2.49585    0.21670
  0   297     -2.34590    0.14807

  1   294     -2.61195    0.23852
  1   295     -2.59229    0.23616
  1   296     -2.54626    0.22876
  1   297     -2.43657    0.19561



Forces in eV/Ang:
  0 Cu    0.00179    0.00019    0.03925
  1 Cu    0.00133   -0.00036    0.04634
  2 Cu   -0.00252   -0.00140    0.03989
  3 Cu    0.00115    0.00200    0.04567
  4 Cu    0.01202    0.00222   -0.00452
  5 Cu    0.01189    0.00774   -0.01369
  6 Cu    0.00584    0.00445   -0.01151
  7 Cu    0.00459    0.00428   -0.00423
  8 Cu   -0.01617   -0.00670   -0.00966
  9 Cu   -0.00851   -0.00449   -0.00256
 10 Cu    0.00116   -0.00526   -0.00252
 11 Cu    0.00770   -0.00792   -0.00742
 12 Cu   -0.01076   -0.00685    0.02134
 13 Cu   -0.00867   -0.00239    0.00143
 14 Cu    0.00838    0.04118   -0.19399
 15 Cu   -0.01808   -0.02257   -0.04956
 16 Cu   -0.00047    0.00198    0.04357
 17 Cu    0.00196    0.00283    0.03589
 18 Cu   -0.00065    0.00188    0.04268
 19 Cu   -0.00027    0.00246    0.04252
 20 Cu    0.00764   -0.00605   -0.02040
 21 Cu    0.00562    0.00469    0.00040
 22 Cu    0.00276    0.00701   -0.01580
 23 Cu   -0.00221    0.02176   -0.02572
 24 Cu   -0.00077    0.00452    0.00748
 25 Cu    0.00229    0.00172    0.00329
 26 Cu   -0.00352    0.00047    0.00703
 27 Cu   -0.00303   -0.00682    0.01565
 28 Cu   -0.00454    0.00168    0.01778
 29 Cu   -0.00527   -0.00047    0.01423
 30 Cu    0.00159    0.00077    0.04350
 31 Cu   -0.00201   -0.00167    0.03914
 32 Cu    0.01219    0.01263    0.00450
 33 Cu    0.00764    0.00163   -0.02346
 34 Cu    0.00439   -0.00305   -0.00022
 35 Cu   -0.00492    0.00012   -0.00066
 36 Cu   -0.00068   -0.00723    0.01357
 37 Cu   -0.00697    0.00329    0.02219
 38 Cu    0.00189    0.00427    0.04502
 39 Cu   -0.00109    0.00065    0.04486
 40 Cu    0.00435   -0.00009   -0.02810
 41 Cu    0.01598   -0.01140   -0.01615
 42 Cu    0.01628    0.00305   -0.00896
 43 Cu   -0.00591    0.00279    0.00008
 44 Cu   -0.00234    0.00510    0.00740
 45 Cu   -0.00222    0.00228    0.02556
 46 Cu   -0.00187   -0.00800    0.01862
 47 Cu   -0.00849   -0.00789    0.01707
 48 H    -0.04937    0.00904    0.01979
 49 H     0.04487    0.02730   -0.03544
 50 H    -0.05510    0.12984   -0.19023
 51 H    -0.07955   -0.09461   -0.16221
 52 H     0.19757    0.03224    0.81385
 53 H     0.04085   -0.00487   -0.01399
 54 H    -0.00814    0.00418   -0.02062
 55 H    -0.10126    0.08194   -0.17886
 56 H     0.15075   -0.39480    0.05776
 57 H    -0.00277   -0.01355   -0.00294
 58 H    -0.00358   -0.03083   -0.00768
 59 H     0.01387    0.02442    0.00546
 60 H     0.02365    0.00595    0.01027
 61 H     0.02282    0.04845   -0.02579
 62 H     0.01729    0.04065   -0.00833
 63 H     0.01784    0.02660   -0.11620
 64 H    -0.01618   -0.00519   -0.00872
 65 O    -0.07059    0.00639    0.01048
 66 O    -0.04385   -0.20285   -0.14494
 67 O     0.01040    0.03007    0.00663
 68 O    -0.11455    0.16933   -0.33022
 69 O    -0.01727   -0.02430    0.01177
 70 O     0.02007    0.07766    0.02432
 71 O     0.07527   -0.02611   -0.02950
 72 O    -0.07174   -0.02408    0.02469

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.183789    1.490418   14.202014    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.461350    3.708368   14.199824    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.745223    1.488778   14.203397    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029262    3.709975   14.203828    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.326500    4.451596   16.303634    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.040203    2.231755   16.324647    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.748922    4.442701   16.329811    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.476334    2.238876   16.334807    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.744429    5.927203   14.207309    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031956    8.159625   14.195272    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.314665    5.933270   14.201579    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.599857    8.163085   14.194128    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.611877    6.682350   16.296445    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.324090    8.909816   16.299110    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.036099    6.679569   16.294825    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311758    1.486885   14.200616    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.601263    3.709811   14.196452    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.183459    4.455324   16.298961    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611215    2.228369   16.294556    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.176574    5.933977   14.196200    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461505    8.158011   14.190787    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752693    8.906323   16.283345    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.465244    6.680931   16.300232    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.185975    8.911229   16.281857    ( 0.0000,  0.0000,  0.0000)
  48 H      0.266386    1.236578   20.067084    ( 0.0000,  0.0000,  0.0000)
  49 H      7.162923    2.103169   19.035236    ( 0.0000,  0.0000,  0.0000)
  50 H      5.800475    2.192091   20.739503    ( 0.0000,  0.0000,  0.0000)
  51 H      2.814052    4.224850   19.795765    ( 0.0000,  0.0000,  0.0000)
  52 H      3.735031    3.917537   18.451817    ( 0.0000,  0.0000,  0.0000)
  53 H      0.656488    3.561130   20.077583    ( 0.0000,  0.0000,  0.0000)
  54 H      0.941600    4.685417   19.018831    ( 0.0000,  0.0000,  0.0000)
  55 H      4.426365    1.364702   20.643099    ( 0.0000,  0.0000,  0.0000)
  56 H      4.287088    3.195602   20.112368    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432425    5.895726   20.796683    ( 0.0000,  0.0000,  0.0000)
  58 H      6.736325    6.637418   20.965322    ( 0.0000,  0.0000,  0.0000)
  59 H      2.808685    8.708080   20.041819    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002999    8.777352   19.013183    ( 0.0000,  0.0000,  0.0000)
  61 H      0.629055    7.877045   20.421686    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982578    8.500336   18.964515    ( 0.0000,  0.0000,  0.0000)
  63 H      4.713763    5.662279   20.321869    ( 0.0000,  0.0000,  0.0000)
  64 H      4.596895    7.220789   20.544440    ( 0.0000,  0.0000,  0.0000)
  65 O      7.431960    2.110427   19.995104    ( 0.0000,  0.0000,  0.0000)
  66 O      3.796048    4.090180   19.490767    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107142    8.706381   19.930041    ( 0.0000,  0.0000,  0.0000)
  68 O      4.797297    2.290588   20.866543    ( 0.0000,  0.0000,  0.0000)
  69 O      0.028074    6.761154   21.084473    ( 0.0000,  0.0000,  0.0000)
  70 O      3.831164    8.753479   19.993680    ( 0.0000,  0.0000,  0.0000)
  71 O      1.151623    4.446303   19.964956    ( 0.0000,  0.0000,  0.0000)
  72 O      5.093224    6.404903   20.849031    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:04:18  -5.00   +inf  -266.695856    3             
iter:   2  14:05:22  -5.74  -3.82  -266.695313    3             
iter:   3  14:06:25  -6.39  -3.92  -266.695104    2             
iter:   4  14:07:28  -6.09  -4.29  -266.695006    3             
iter:   5  14:08:31  -6.50  -4.48  -266.694975    2             
iter:   6  14:09:34  -7.04  -4.49  -266.694956    2             
iter:   7  14:10:38  -6.67  -4.82  -266.694976    2             
iter:   8  14:11:41  -7.84  -4.91  -266.694987    2             

Converged after 8 iterations.

Dipole moment: (29.183780, 26.388761, 0.017436) |e|*Ang

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

Kinetic:       -620.734771
Potential:     +465.389467
External:        +0.000000
XC:            -122.028705
Entropy (-ST):   -0.552546
Local:          +10.955296
--------------------------
Free energy:   -266.971260
Extrapolated:  -266.694987

Fermi level: -2.30900

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.55550    0.23041
  0   295     -2.51585    0.22195
  0   296     -2.49628    0.21669
  0   297     -2.34634    0.14807

  1   294     -2.61237    0.23852
  1   295     -2.59261    0.23615
  1   296     -2.54674    0.22877
  1   297     -2.43708    0.19565



Forces in eV/Ang:
  0 Cu    0.00182    0.00071    0.04196
  1 Cu    0.00102   -0.00034    0.04843
  2 Cu   -0.00158   -0.00087    0.04366
  3 Cu    0.00160    0.00204    0.04756
  4 Cu    0.01198    0.00189   -0.00472
  5 Cu    0.01115    0.00739   -0.01371
  6 Cu    0.00622    0.00435   -0.01249
  7 Cu    0.00490    0.00422   -0.00493
  8 Cu   -0.01632   -0.00822   -0.01036
  9 Cu   -0.00773   -0.00369   -0.00249
 10 Cu    0.00066   -0.00536   -0.00162
 11 Cu    0.00722   -0.00709   -0.00601
 12 Cu   -0.01224   -0.00722    0.02307
 13 Cu   -0.00860   -0.00326    0.00187
 14 Cu    0.00899    0.04202   -0.19413
 15 Cu   -0.01715   -0.02374   -0.04937
 16 Cu   -0.00046    0.00120    0.04588
 17 Cu    0.00195    0.00234    0.03950
 18 Cu   -0.00042    0.00112    0.04408
 19 Cu   -0.00057    0.00228    0.04496
 20 Cu    0.00841   -0.00584   -0.01927
 21 Cu    0.00625    0.00506    0.00094
 22 Cu    0.00280    0.00765   -0.01520
 23 Cu   -0.00247    0.02192   -0.02592
 24 Cu   -0.00043    0.00366    0.00739
 25 Cu    0.00287    0.00211    0.00291
 26 Cu   -0.00242   -0.00130    0.00601
 27 Cu   -0.00317   -0.00661    0.01713
 28 Cu   -0.00506    0.00127    0.02074
 29 Cu   -0.00565   -0.00044    0.01650
 30 Cu    0.00063    0.00146    0.04690
 31 Cu   -0.00216   -0.00071    0.04236
 32 Cu    0.01243    0.01251    0.00510
 33 Cu    0.00702    0.00153   -0.02391
 34 Cu    0.00500   -0.00374   -0.00086
 35 Cu   -0.00482    0.00097   -0.00137
 36 Cu    0.00050   -0.00745    0.01563
 37 Cu   -0.00747    0.00209    0.02555
 38 Cu    0.00166    0.00367    0.04717
 39 Cu   -0.00077    0.00076    0.04744
 40 Cu    0.00409    0.00028   -0.02633
 41 Cu    0.01532   -0.01102   -0.01549
 42 Cu    0.01546    0.00379   -0.00779
 43 Cu   -0.00606    0.00417   -0.00052
 44 Cu   -0.00370    0.00417    0.00706
 45 Cu   -0.00252    0.00281    0.02948
 46 Cu   -0.00085   -0.00716    0.02007
 47 Cu   -0.00769   -0.00837    0.01930
 48 H    -0.05000    0.01126    0.01867
 49 H     0.04234    0.02738   -0.04332
 50 H    -0.05868    0.13066   -0.19005
 51 H    -0.07942   -0.09562   -0.16481
 52 H     0.19161    0.03232    0.81027
 53 H     0.04159   -0.00291   -0.01460
 54 H    -0.00816    0.00525   -0.02211
 55 H    -0.10121    0.08034   -0.17807
 56 H     0.15176   -0.39641    0.05610
 57 H    -0.00386   -0.01082   -0.00198
 58 H    -0.00417   -0.03070   -0.00767
 59 H     0.01432    0.02332    0.00499
 60 H     0.02357    0.00535    0.00752
 61 H     0.02264    0.04874   -0.02596
 62 H     0.01711    0.04055   -0.00914
 63 H     0.01790    0.02653   -0.11654
 64 H    -0.01525   -0.00793   -0.00820
 65 O    -0.06669    0.00227    0.01962
 66 O    -0.03998   -0.20549   -0.14290
 67 O     0.00987    0.02913    0.00724
 68 O    -0.10950    0.16920   -0.33034
 69 O    -0.01551   -0.02731    0.00993
 70 O     0.01890    0.07909    0.02565
 71 O     0.07585   -0.02830   -0.02806
 72 O    -0.07402   -0.02306    0.02337

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.183778    1.490729   14.202164    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.461235    3.708490   14.199984    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.745173    1.489007   14.203599    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029168    3.710092   14.203870    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.326232    4.452048   16.303791    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.039845    2.232322   16.325537    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.748845    4.443021   16.329612    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.476177    2.239238   16.335382    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.744313    5.927356   14.207497    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031867    8.159851   14.195327    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.314538    5.933510   14.201595    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.599761    8.163490   14.194129    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.611628    6.682877   16.296372    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.323883    8.910365   16.299249    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.035913    6.680013   16.294970    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311512    1.487199   14.200865    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.601026    3.709990   14.196380    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.183019    4.455790   16.298586    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611021    2.228819   16.294603    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.176461    5.934256   14.196093    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461418    8.158300   14.190828    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752550    8.906654   16.283497    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.464964    6.681275   16.300224    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.185817    8.911677   16.282004    ( 0.0000,  0.0000,  0.0000)
  48 H      0.266156    1.236701   20.067399    ( 0.0000,  0.0000,  0.0000)
  49 H      7.162934    2.103282   19.035383    ( 0.0000,  0.0000,  0.0000)
  50 H      5.800794    2.191663   20.740722    ( 0.0000,  0.0000,  0.0000)
  51 H      2.814354    4.222604   19.791803    ( 0.0000,  0.0000,  0.0000)
  52 H      3.738569    3.911622   18.449331    ( 0.0000,  0.0000,  0.0000)
  53 H      0.657376    3.561017   20.077567    ( 0.0000,  0.0000,  0.0000)
  54 H      0.940769    4.685638   19.018860    ( 0.0000,  0.0000,  0.0000)
  55 H      4.426830    1.364253   20.644414    ( 0.0000,  0.0000,  0.0000)
  56 H      4.287153    3.194559   20.112108    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432238    5.895340   20.797110    ( 0.0000,  0.0000,  0.0000)
  58 H      6.735767    6.636570   20.965086    ( 0.0000,  0.0000,  0.0000)
  59 H      2.808831    8.708104   20.041992    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003687    8.777500   19.013838    ( 0.0000,  0.0000,  0.0000)
  61 H      0.628939    7.877128   20.421634    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982618    8.500391   18.964640    ( 0.0000,  0.0000,  0.0000)
  63 H      4.713522    5.661834   20.320144    ( 0.0000,  0.0000,  0.0000)
  64 H      4.596017    7.220014   20.544775    ( 0.0000,  0.0000,  0.0000)
  65 O      7.432106    2.110750   19.995159    ( 0.0000,  0.0000,  0.0000)
  66 O      3.796652    4.087126   19.487902    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107070    8.706409   19.930211    ( 0.0000,  0.0000,  0.0000)
  68 O      4.797534    2.290218   20.867411    ( 0.0000,  0.0000,  0.0000)
  69 O      0.027418    6.760759   21.084392    ( 0.0000,  0.0000,  0.0000)
  70 O      3.831319    8.752968   19.994183    ( 0.0000,  0.0000,  0.0000)
  71 O      1.152531    4.446133   19.964520    ( 0.0000,  0.0000,  0.0000)
  72 O      5.092113    6.403870   20.848972    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:13:40  -4.87   +inf  -266.695771    3             
iter:   2  14:14:44  -5.83  -3.85  -266.695583    3             
iter:   3  14:15:47  -6.48  -3.97  -266.695276    2             
iter:   4  14:16:50  -6.09  -4.20  -266.695215    3             
iter:   5  14:17:53  -6.23  -4.40  -266.695213    2             
iter:   6  14:18:56  -6.98  -4.59  -266.695170    2             
iter:   7  14:20:00  -6.43  -4.67  -266.695177    2             
iter:   8  14:21:03  -7.48  -4.79  -266.695182    2             

Converged after 8 iterations.

Dipole moment: (29.251375, 26.359352, 0.018287) |e|*Ang

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

Kinetic:       -620.743756
Potential:     +465.393531
External:        +0.000000
XC:            -122.022463
Entropy (-ST):   -0.552555
Local:          +10.953784
--------------------------
Free energy:   -266.971459
Extrapolated:  -266.695182

Fermi level: -2.30940

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.55588    0.23041
  0   295     -2.51638    0.22198
  0   296     -2.49667    0.21669
  0   297     -2.34678    0.14809

  1   294     -2.61285    0.23853
  1   295     -2.59285    0.23613
  1   296     -2.54718    0.22878
  1   297     -2.43723    0.19554



Forces in eV/Ang:
  0 Cu    0.00166   -0.00005    0.03799
  1 Cu    0.00142   -0.00041    0.04521
  2 Cu   -0.00271   -0.00166    0.03822
  3 Cu    0.00101    0.00193    0.04462
  4 Cu    0.01152    0.00248   -0.00343
  5 Cu    0.01192    0.00840   -0.01288
  6 Cu    0.00532    0.00423   -0.01138
  7 Cu    0.00448    0.00464   -0.00315
  8 Cu   -0.01673   -0.00735   -0.01006
  9 Cu   -0.00858   -0.00426   -0.00435
 10 Cu    0.00096   -0.00572   -0.00298
 11 Cu    0.00775   -0.00782   -0.00796
 12 Cu   -0.00901   -0.00670    0.01913
 13 Cu   -0.00640   -0.00515   -0.00601
 14 Cu    0.00651    0.04384   -0.19858
 15 Cu   -0.01941   -0.02351   -0.05559
 16 Cu   -0.00041    0.00234    0.04210
 17 Cu    0.00201    0.00292    0.03417
 18 Cu   -0.00076    0.00229    0.04166
 19 Cu   -0.00016    0.00246    0.04125
 20 Cu    0.00716   -0.00563   -0.02043
 21 Cu    0.00482    0.00519    0.00073
 22 Cu    0.00251    0.00740   -0.01652
 23 Cu   -0.00199    0.02249   -0.02762
 24 Cu   -0.00093    0.00467    0.00761
 25 Cu    0.00214    0.00165    0.00365
 26 Cu   -0.00377   -0.00038    0.00766
 27 Cu   -0.00235   -0.00740    0.01648
 28 Cu   -0.00413    0.00006    0.01700
 29 Cu   -0.00493    0.00000    0.01273
 30 Cu    0.00193    0.00050    0.04197
 31 Cu   -0.00195   -0.00191    0.03756
 32 Cu    0.01181    0.01356    0.00524
 33 Cu    0.00802    0.00185   -0.02309
 34 Cu    0.00504   -0.00396   -0.00125
 35 Cu   -0.00414    0.00004   -0.00040
 36 Cu    0.00019   -0.00724    0.01408
 37 Cu   -0.00687    0.00263    0.02128
 38 Cu    0.00194    0.00459    0.04357
 39 Cu   -0.00125    0.00063    0.04348
 40 Cu    0.00443    0.00052   -0.02855
 41 Cu    0.01602   -0.01162   -0.01546
 42 Cu    0.01688    0.00302   -0.00887
 43 Cu   -0.00573    0.00247    0.00094
 44 Cu   -0.00183    0.00495    0.00760
 45 Cu   -0.00242    0.00134    0.02462
 46 Cu   -0.00184   -0.00718    0.01823
 47 Cu   -0.00873   -0.00916    0.01649
 48 H    -0.04964    0.01245    0.01770
 49 H     0.04176    0.02755   -0.04487
 50 H    -0.06122    0.13216   -0.19056
 51 H    -0.07818   -0.09604   -0.16856
 52 H     0.18313    0.03458    0.80779
 53 H     0.04156   -0.00225   -0.01504
 54 H    -0.00717    0.00559   -0.02135
 55 H    -0.10191    0.07880   -0.17777
 56 H     0.15274   -0.39609    0.05333
 57 H    -0.00435   -0.00870   -0.00135
 58 H    -0.00433   -0.03021   -0.00753
 59 H     0.01462    0.02228    0.00465
 60 H     0.02301    0.00458    0.00649
 61 H     0.02273    0.04935   -0.02631
 62 H     0.01709    0.04079   -0.00836
 63 H     0.01994    0.03052   -0.11360
 64 H    -0.01622   -0.00713   -0.00895
 65 O    -0.06584   -0.00057    0.02302
 66 O    -0.03518   -0.21226   -0.13796
 67 O     0.00918    0.02736    0.00772
 68 O    -0.10567    0.16789   -0.32924
 69 O    -0.01506   -0.03012    0.00886
 70 O     0.01829    0.08094    0.02687
 71 O     0.07663   -0.02879   -0.02841
 72 O    -0.07591   -0.02950    0.02097

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.183748    1.491110   14.202345    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.461095    3.708642   14.200156    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.745111    1.489287   14.203849    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029054    3.710229   14.203912    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.325934    4.452603   16.303952    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.039414    2.233006   16.326562    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.748732    4.443432   16.329345    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.475949    2.239674   16.335993    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.744175    5.927542   14.207693    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031753    8.160139   14.195400    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.314371    5.933797   14.201627    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.599629    8.163974   14.194147    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.611332    6.683508   16.296309    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.323625    8.911023   16.299390    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.035680    6.680557   16.295119    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311207    1.487581   14.201174    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.600741    3.710207   14.196301    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.182493    4.456350   16.298132    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.610786    2.229374   16.294648    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.176322    5.934585   14.195977    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461325    8.158662   14.190882    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752371    8.907045   16.283664    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.464622    6.681684   16.300208    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.185609    8.912206   16.282168    ( 0.0000,  0.0000,  0.0000)
  48 H      0.265936    1.236870   20.067731    ( 0.0000,  0.0000,  0.0000)
  49 H      7.162909    2.103435   19.035474    ( 0.0000,  0.0000,  0.0000)
  50 H      5.801132    2.191188   20.742170    ( 0.0000,  0.0000,  0.0000)
  51 H      2.814771    4.219891   19.786897    ( 0.0000,  0.0000,  0.0000)
  52 H      3.742859    3.904477   18.446152    ( 0.0000,  0.0000,  0.0000)
  53 H      0.658431    3.560941   20.077524    ( 0.0000,  0.0000,  0.0000)
  54 H      0.939742    4.685950   19.018861    ( 0.0000,  0.0000,  0.0000)
  55 H      4.427406    1.363666   20.646044    ( 0.0000,  0.0000,  0.0000)
  56 H      4.287315    3.193173   20.111730    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432011    5.894930   20.797637    ( 0.0000,  0.0000,  0.0000)
  58 H      6.735095    6.635547   20.964807    ( 0.0000,  0.0000,  0.0000)
  59 H      2.808991    8.708037   20.042179    ( 0.0000,  0.0000,  0.0000)
  60 H      4.004494    8.777613   19.014576    ( 0.0000,  0.0000,  0.0000)
  61 H      0.628781    7.877237   20.421578    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982661    8.500475   18.964790    ( 0.0000,  0.0000,  0.0000)
  63 H      4.713220    5.661228   20.318084    ( 0.0000,  0.0000,  0.0000)
  64 H      4.595006    7.218957   20.545188    ( 0.0000,  0.0000,  0.0000)
  65 O      7.432359    2.111056   19.995389    ( 0.0000,  0.0000,  0.0000)
  66 O      3.797510    4.083656   19.484384    ( 0.0000,  0.0000,  0.0000)
  67 O      1.106999    8.706435   19.930454    ( 0.0000,  0.0000,  0.0000)
  68 O      4.797868    2.289827   20.868332    ( 0.0000,  0.0000,  0.0000)
  69 O      0.026660    6.760264   21.084228    ( 0.0000,  0.0000,  0.0000)
  70 O      3.831478    8.752418   19.994821    ( 0.0000,  0.0000,  0.0000)
  71 O      1.153626    4.445898   19.964005    ( 0.0000,  0.0000,  0.0000)
  72 O      5.090748    6.402540   20.848890    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:23:03  -4.61   +inf  -266.698933    3             
iter:   2  14:24:06  -5.00  -3.47  -266.697204    3             
iter:   3  14:25:09  -5.79  -3.55  -266.695540    2             
iter:   4  14:26:13  -5.65  -4.14  -266.695371    3             
iter:   5  14:27:16  -6.24  -4.35  -266.695369    2             
iter:   6  14:28:19  -6.68  -4.31  -266.695317    2             
iter:   7  14:29:22  -6.41  -4.62  -266.695328    2             
iter:   8  14:30:25  -7.62  -4.77  -266.695335    2             

Converged after 8 iterations.

Dipole moment: (29.333150, 26.325037, 0.016614) |e|*Ang

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

Kinetic:       -620.820344
Potential:     +465.456037
External:        +0.000000
XC:            -122.007298
Entropy (-ST):   -0.552522
Local:          +10.952532
--------------------------
Free energy:   -266.971596
Extrapolated:  -266.695335

Fermi level: -2.30961

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.55590    0.23037
  0   295     -2.51673    0.22202
  0   296     -2.49687    0.21669
  0   297     -2.34703    0.14812

  1   294     -2.61305    0.23853
  1   295     -2.59289    0.23610
  1   296     -2.54744    0.22879
  1   297     -2.43770    0.19565



Forces in eV/Ang:
  0 Cu    0.00178    0.00085    0.04250
  1 Cu    0.00100   -0.00032    0.04873
  2 Cu   -0.00136   -0.00074    0.04429
  3 Cu    0.00177    0.00203    0.04796
  4 Cu    0.01149    0.00193   -0.00345
  5 Cu    0.01100    0.00816   -0.01246
  6 Cu    0.00581    0.00401   -0.01223
  7 Cu    0.00487    0.00481   -0.00361
  8 Cu   -0.01697   -0.00909   -0.01085
  9 Cu   -0.00766   -0.00339   -0.00387
 10 Cu    0.00034   -0.00554   -0.00171
 11 Cu    0.00720   -0.00683   -0.00570
 12 Cu   -0.01113   -0.00760    0.02157
 13 Cu   -0.00641   -0.00569   -0.00463
 14 Cu    0.00739    0.04428   -0.19831
 15 Cu   -0.01795   -0.02437   -0.05457
 16 Cu   -0.00047    0.00111    0.04617
 17 Cu    0.00190    0.00212    0.04010
 18 Cu   -0.00036    0.00109    0.04441
 19 Cu   -0.00060    0.00213    0.04539
 20 Cu    0.00821   -0.00533   -0.01843
 21 Cu    0.00580    0.00556    0.00176
 22 Cu    0.00248    0.00816   -0.01523
 23 Cu   -0.00235    0.02272   -0.02744
 24 Cu   -0.00043    0.00371    0.00744
 25 Cu    0.00299    0.00213    0.00314
 26 Cu   -0.00234   -0.00234    0.00618
 27 Cu   -0.00267   -0.00725    0.01752
 28 Cu   -0.00479    0.00040    0.02080
 29 Cu   -0.00547   -0.00013    0.01515
 30 Cu    0.00046    0.00162    0.04750
 31 Cu   -0.00227   -0.00050    0.04284
 32 Cu    0.01204    0.01356    0.00661
 33 Cu    0.00716    0.00168   -0.02319
 34 Cu    0.00582   -0.00452   -0.00188
 35 Cu   -0.00419    0.00106   -0.00108
 36 Cu    0.00149   -0.00776    0.01686
 37 Cu   -0.00785    0.00147    0.02646
 38 Cu    0.00160    0.00367    0.04742
 39 Cu   -0.00069    0.00069    0.04788
 40 Cu    0.00399    0.00108   -0.02568
 41 Cu    0.01517   -0.01102   -0.01419
 42 Cu    0.01572    0.00385   -0.00706
 43 Cu   -0.00616    0.00429    0.00013
 44 Cu   -0.00383    0.00391    0.00714
 45 Cu   -0.00289    0.00280    0.02952
 46 Cu   -0.00061   -0.00621    0.01963
 47 Cu   -0.00777   -0.00909    0.01917
 48 H    -0.04768    0.01128    0.01688
 49 H     0.04391    0.02768   -0.03630
 50 H    -0.06073    0.13394   -0.19263
 51 H    -0.07535   -0.09515   -0.17280
 52 H     0.17301    0.04056    0.80853
 53 H     0.04013   -0.00374   -0.01523
 54 H    -0.00510    0.00514   -0.01737
 55 H    -0.10248    0.07884   -0.17843
 56 H     0.15459   -0.39452    0.05043
 57 H    -0.00318   -0.00957   -0.00215
 58 H    -0.00381   -0.02938   -0.00753
 59 H     0.01476    0.02153    0.00407
 60 H     0.02162    0.00395    0.00802
 61 H     0.02291    0.04985   -0.02685
 62 H     0.01737    0.04149   -0.00600
 63 H     0.02172    0.03387   -0.11073
 64 H    -0.01848   -0.00364   -0.01109
 65 O    -0.07064   -0.00020    0.01207
 66 O    -0.03032   -0.20976   -0.14464
 67 O     0.00870    0.02479    0.00410
 68 O    -0.10654    0.16753   -0.33303
 69 O    -0.01789   -0.02748    0.00751
 70 O     0.01786    0.08313    0.02290
 71 O     0.07755   -0.02430   -0.03496
 72 O    -0.07389   -0.04053    0.01916

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.183691    1.491550   14.202553    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.460941    3.708848   14.200359    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.745023    1.489635   14.204181    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028903    3.710404   14.203991    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.325566    4.453274   16.304152    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.038886    2.233832   16.327800    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.748601    4.443980   16.328961    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.475643    2.240174   16.336659    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.744002    5.927766   14.207909    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031611    8.160488   14.195492    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.314167    5.934151   14.201673    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.599474    8.164526   14.194161    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.610970    6.684277   16.296274    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.323288    8.911829   16.299589    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.035377    6.681227   16.295308    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.310833    1.488043   14.201556    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.600389    3.710488   14.196196    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181875    4.457022   16.297612    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.610481    2.230040   16.294768    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.176143    5.935007   14.195835    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461193    8.159099   14.190940    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752134    8.907529   16.283921    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.464219    6.682186   16.300199    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.185352    8.912837   16.282395    ( 0.0000,  0.0000,  0.0000)
  48 H      0.265774    1.237073   20.068069    ( 0.0000,  0.0000,  0.0000)
  49 H      7.162871    2.103640   19.035646    ( 0.0000,  0.0000,  0.0000)
  50 H      5.801511    2.190692   20.743884    ( 0.0000,  0.0000,  0.0000)
  51 H      2.815369    4.216646   19.780716    ( 0.0000,  0.0000,  0.0000)
  52 H      3.748018    3.895869   18.442016    ( 0.0000,  0.0000,  0.0000)
  53 H      0.659664    3.560890   20.077447    ( 0.0000,  0.0000,  0.0000)
  54 H      0.938483    4.686374   19.018896    ( 0.0000,  0.0000,  0.0000)
  55 H      4.428106    1.362902   20.648067    ( 0.0000,  0.0000,  0.0000)
  56 H      4.287673    3.191350   20.111167    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431755    5.894483   20.798273    ( 0.0000,  0.0000,  0.0000)
  58 H      6.734297    6.634316   20.964477    ( 0.0000,  0.0000,  0.0000)
  59 H      2.809175    8.707827   20.042376    ( 0.0000,  0.0000,  0.0000)
  60 H      4.005428    8.777660   19.015444    ( 0.0000,  0.0000,  0.0000)
  61 H      0.628572    7.877384   20.421514    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982711    8.500612   18.965015    ( 0.0000,  0.0000,  0.0000)
  63 H      4.712870    5.660456   20.315664    ( 0.0000,  0.0000,  0.0000)
  64 H      4.593800    7.217582   20.545666    ( 0.0000,  0.0000,  0.0000)
  65 O      7.432670    2.111345   19.995661    ( 0.0000,  0.0000,  0.0000)
  66 O      3.798776    4.079812   19.480003    ( 0.0000,  0.0000,  0.0000)
  67 O      1.106926    8.706417   19.930732    ( 0.0000,  0.0000,  0.0000)
  68 O      4.798300    2.289422   20.869215    ( 0.0000,  0.0000,  0.0000)
  69 O      0.025737    6.759687   21.083937    ( 0.0000,  0.0000,  0.0000)
  70 O      3.831635    8.751862   19.995563    ( 0.0000,  0.0000,  0.0000)
  71 O      1.154959    4.445660   19.963282    ( 0.0000,  0.0000,  0.0000)
  72 O      5.089115    6.400621   20.848745    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:35:18  -4.60   +inf  -266.696134    3             
iter:   2  14:36:21  -5.81  -3.81  -266.695740    3             
iter:   3  14:37:24  -6.24  -3.98  -266.695487    2             
iter:   4  14:38:27  -5.98  -4.04  -266.695409    3             
iter:   5  14:39:31  -5.93  -4.25  -266.695418    2             
iter:   6  14:40:34  -6.78  -4.45  -266.695347    2             
iter:   7  14:41:37  -6.25  -4.52  -266.695335    2             
iter:   8  14:42:40  -7.33  -4.64  -266.695339    2             
iter:   9  14:43:43  -7.18  -4.79  -266.695356    2             
iter:  10  14:44:47  -7.98  -4.84  -266.695336    2             

Converged after 10 iterations.

Dipole moment: (29.433492, 26.279420, 0.016640) |e|*Ang

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

Kinetic:       -620.779906
Potential:     +465.410685
External:        +0.000000
XC:            -122.002812
Entropy (-ST):   -0.552513
Local:          +10.952954
--------------------------
Free energy:   -266.971593
Extrapolated:  -266.695336

Fermi level: -2.31031

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.55644    0.23035
  0   295     -2.51760    0.22206
  0   296     -2.49752    0.21667
  0   297     -2.34778    0.14815

  1   294     -2.61382    0.23853
  1   295     -2.59342    0.23608
  1   296     -2.54819    0.22880
  1   297     -2.43820    0.19556



Forces in eV/Ang:
  0 Cu    0.00161    0.00074    0.04004
  1 Cu    0.00120   -0.00033    0.04659
  2 Cu   -0.00191   -0.00098    0.04122
  3 Cu    0.00147    0.00192    0.04593
  4 Cu    0.01116    0.00232   -0.00340
  5 Cu    0.01122    0.00880   -0.01256
  6 Cu    0.00534    0.00417   -0.01246
  7 Cu    0.00464    0.00525   -0.00328
  8 Cu   -0.01768   -0.00882   -0.01125
  9 Cu   -0.00871   -0.00293   -0.00546
 10 Cu    0.00025   -0.00591   -0.00252
 11 Cu    0.00779   -0.00640   -0.00672
 12 Cu   -0.01094   -0.00790    0.02141
 13 Cu   -0.00672   -0.00529   -0.00484
 14 Cu    0.00625    0.04258   -0.19594
 15 Cu   -0.01736   -0.02259   -0.05332
 16 Cu   -0.00035    0.00146    0.04399
 17 Cu    0.00201    0.00235    0.03725
 18 Cu   -0.00052    0.00146    0.04259
 19 Cu   -0.00030    0.00221    0.04316
 20 Cu    0.00778   -0.00514   -0.01930
 21 Cu    0.00521    0.00575    0.00142
 22 Cu    0.00223    0.00827   -0.01621
 23 Cu   -0.00224    0.02380   -0.02904
 24 Cu   -0.00077    0.00393    0.00716
 25 Cu    0.00288    0.00214    0.00310
 26 Cu   -0.00301   -0.00230    0.00673
 27 Cu   -0.00289   -0.00757    0.01676
 28 Cu   -0.00487    0.00019    0.02000
 29 Cu   -0.00496   -0.00010    0.01346
 30 Cu    0.00119    0.00134    0.04456
 31 Cu   -0.00216   -0.00110    0.04009
 32 Cu    0.01162    0.01438    0.00637
 33 Cu    0.00745    0.00220   -0.02335
 34 Cu    0.00629   -0.00476   -0.00282
 35 Cu   -0.00370    0.00138   -0.00133
 36 Cu    0.00232   -0.00851    0.01771
 37 Cu   -0.00795    0.00225    0.02635
 38 Cu    0.00164    0.00392    0.04533
 39 Cu   -0.00109    0.00067    0.04562
 40 Cu    0.00397    0.00142   -0.02720
 41 Cu    0.01528   -0.01123   -0.01426
 42 Cu    0.01606    0.00368   -0.00778
 43 Cu   -0.00635    0.00374    0.00021
 44 Cu   -0.00313    0.00392    0.00701
 45 Cu   -0.00288    0.00367    0.02861
 46 Cu   -0.00083   -0.00587    0.01814
 47 Cu   -0.00818   -0.00864    0.01795
 48 H    -0.04470    0.00896    0.01643
 49 H     0.04594    0.02763   -0.02861
 50 H    -0.05689    0.13600   -0.19658
 51 H    -0.06908   -0.09307   -0.17511
 52 H     0.15914    0.05342    0.81780
 53 H     0.03913   -0.00381   -0.01529
 54 H    -0.00244    0.00479   -0.01660
 55 H    -0.10364    0.08055   -0.18078
 56 H     0.15461   -0.38839    0.04558
 57 H    -0.00112   -0.01172   -0.00359
 58 H    -0.00359   -0.02834   -0.00715
 59 H     0.01378    0.02132    0.00400
 60 H     0.01977    0.00350    0.00910
 61 H     0.02340    0.05036   -0.02736
 62 H     0.01726    0.04149   -0.00559
 63 H     0.01957    0.02990   -0.11142
 64 H    -0.01653   -0.00441   -0.01126
 65 O    -0.07440    0.00108    0.00564
 66 O    -0.02755   -0.22154   -0.16197
 67 O     0.00977    0.02503    0.00620
 68 O    -0.11191    0.16296   -0.33259
 69 O    -0.02055   -0.02348    0.00945
 70 O     0.01867    0.08461    0.02214
 71 O     0.07920   -0.02510   -0.03431
 72 O    -0.07009   -0.03344    0.02344

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.183589    1.492067   14.202783    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.460755    3.709126   14.200578    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744905    1.490059   14.204601    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028721    3.710633   14.204101    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.325128    4.454084   16.304386    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.038231    2.234839   16.329317    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.748447    4.444682   16.328410    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.475241    2.240766   16.337402    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743790    5.928044   14.208131    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031431    8.160912   14.195597    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.313914    5.934583   14.201731    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.599279    8.165159   14.194177    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.610524    6.685203   16.296250    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.322851    8.912809   16.299834    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.035003    6.682046   16.295505    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.310378    1.488601   14.202016    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.599964    3.710852   14.196055    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181159    4.457812   16.297013    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.610087    2.230854   16.294968    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.175912    5.935530   14.195662    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461026    8.159625   14.190998    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.751830    8.908133   16.284260    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.463740    6.682796   16.300159    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.185025    8.913590   16.282665    ( 0.0000,  0.0000,  0.0000)
  48 H      0.265759    1.237271   20.068400    ( 0.0000,  0.0000,  0.0000)
  49 H      7.162852    2.103902   19.036081    ( 0.0000,  0.0000,  0.0000)
  50 H      5.802035    2.190207   20.745867    ( 0.0000,  0.0000,  0.0000)
  51 H      2.816275    4.212888   19.772980    ( 0.0000,  0.0000,  0.0000)
  52 H      3.754022    3.885754   18.436699    ( 0.0000,  0.0000,  0.0000)
  53 H      0.661072    3.560870   20.077332    ( 0.0000,  0.0000,  0.0000)
  54 H      0.936975    4.686930   19.018991    ( 0.0000,  0.0000,  0.0000)
  55 H      4.428927    1.361947   20.650533    ( 0.0000,  0.0000,  0.0000)
  56 H      4.288321    3.189122   20.110307    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431515    5.893956   20.799008    ( 0.0000,  0.0000,  0.0000)
  58 H      6.733360    6.632860   20.964095    ( 0.0000,  0.0000,  0.0000)
  59 H      2.809367    8.707424   20.042584    ( 0.0000,  0.0000,  0.0000)
  60 H      4.006473    8.777607   19.016484    ( 0.0000,  0.0000,  0.0000)
  61 H      0.628306    7.877578   20.421437    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982765    8.500808   18.965342    ( 0.0000,  0.0000,  0.0000)
  63 H      4.712421    5.659378   20.312830    ( 0.0000,  0.0000,  0.0000)
  64 H      4.592417    7.215792   20.546222    ( 0.0000,  0.0000,  0.0000)
  65 O      7.432981    2.111633   19.995859    ( 0.0000,  0.0000,  0.0000)
  66 O      3.800606    4.075478   19.474417    ( 0.0000,  0.0000,  0.0000)
  67 O      1.106869    8.706349   19.931094    ( 0.0000,  0.0000,  0.0000)
  68 O      4.798734    2.288937   20.869997    ( 0.0000,  0.0000,  0.0000)
  69 O      0.024583    6.759094   21.083537    ( 0.0000,  0.0000,  0.0000)
  70 O      3.831808    8.751333   19.996414    ( 0.0000,  0.0000,  0.0000)
  71 O      1.156579    4.445409   19.962325    ( 0.0000,  0.0000,  0.0000)
  72 O      5.087274    6.398115   20.848600    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:48:37  -4.42   +inf  -266.696343    3             
iter:   2  14:49:40  -5.32  -3.64  -266.695695    3             
iter:   3  14:50:44  -6.19  -3.72  -266.695251    2             
iter:   4  14:51:47  -6.48  -4.11  -266.695220    3             
iter:   5  14:52:50  -6.41  -4.20  -266.695128    2             
iter:   6  14:53:53  -7.16  -4.34  -266.695130    2             
iter:   7  14:54:57  -6.56  -4.52  -266.695188    2             
iter:   8  14:56:00  -7.80  -4.70  -266.695188    2             

Converged after 8 iterations.

Dipole moment: (29.558078, 26.219593, 0.015386) |e|*Ang

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

Kinetic:       -620.909705
Potential:     +465.519513
External:        +0.000000
XC:            -121.979958
Entropy (-ST):   -0.552437
Local:          +10.951182
--------------------------
Free energy:   -266.971406
Extrapolated:  -266.695188

Fermi level: -2.31066

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.55655    0.23030
  0   295     -2.51814    0.22211
  0   296     -2.49781    0.21666
  0   297     -2.34816    0.14817

  1   294     -2.61419    0.23854
  1   295     -2.59351    0.23605
  1   296     -2.54860    0.22881
  1   297     -2.43865    0.19561



Forces in eV/Ang:
  0 Cu    0.00160   -0.00018    0.04219
  1 Cu    0.00116   -0.00080    0.04899
  2 Cu   -0.00174   -0.00191    0.04285
  3 Cu    0.00147    0.00151    0.04807
  4 Cu    0.01092    0.00276   -0.00034
  5 Cu    0.01124    0.00922   -0.01060
  6 Cu    0.00501    0.00439   -0.01035
  7 Cu    0.00463    0.00543   -0.00122
  8 Cu   -0.01837   -0.00835   -0.01089
  9 Cu   -0.00887   -0.00267   -0.00572
 10 Cu    0.00023   -0.00534   -0.00220
 11 Cu    0.00783   -0.00604   -0.00576
 12 Cu   -0.01097   -0.00944    0.02246
 13 Cu   -0.00555   -0.00600   -0.00642
 14 Cu    0.00554    0.04171   -0.19472
 15 Cu   -0.01700   -0.02182   -0.05324
 16 Cu   -0.00026    0.00231    0.04641
 17 Cu    0.00203    0.00269    0.03883
 18 Cu   -0.00059    0.00247    0.04469
 19 Cu   -0.00030    0.00266    0.04481
 20 Cu    0.00727   -0.00514   -0.01794
 21 Cu    0.00489    0.00624    0.00376
 22 Cu    0.00200    0.00869   -0.01459
 23 Cu   -0.00205    0.02379   -0.02998
 24 Cu   -0.00086    0.00368    0.00739
 25 Cu    0.00285    0.00135    0.00338
 26 Cu   -0.00322   -0.00304    0.00741
 27 Cu   -0.00326   -0.00853    0.01836
 28 Cu   -0.00484    0.00050    0.02262
 29 Cu   -0.00437   -0.00049    0.01453
 30 Cu    0.00105    0.00046    0.04634
 31 Cu   -0.00211   -0.00130    0.04262
 32 Cu    0.01109    0.01502    0.00852
 33 Cu    0.00742    0.00292   -0.02092
 34 Cu    0.00705   -0.00448   -0.00286
 35 Cu   -0.00310    0.00128   -0.00039
 36 Cu    0.00307   -0.01010    0.02007
 37 Cu   -0.00842    0.00227    0.02899
 38 Cu    0.00163    0.00480    0.04735
 39 Cu   -0.00110    0.00113    0.04706
 40 Cu    0.00409    0.00151   -0.02600
 41 Cu    0.01525   -0.01164   -0.01257
 42 Cu    0.01616    0.00395   -0.00544
 43 Cu   -0.00627    0.00275    0.00087
 44 Cu   -0.00292    0.00340    0.00729
 45 Cu   -0.00263    0.00515    0.03165
 46 Cu   -0.00036   -0.00571    0.01911
 47 Cu   -0.00845   -0.00781    0.02005
 48 H    -0.04385    0.00901    0.01572
 49 H     0.04437    0.02729   -0.03346
 50 H    -0.05635    0.13778   -0.19970
 51 H    -0.05731   -0.09247   -0.18131
 52 H     0.14795    0.06339    0.82758
 53 H     0.03989   -0.00267   -0.01595
 54 H    -0.00172    0.00641   -0.02020
 55 H    -0.10505    0.08095   -0.18356
 56 H     0.15525   -0.38293    0.03910
 57 H    -0.00107   -0.01064   -0.00375
 58 H    -0.00574   -0.02865   -0.00775
 59 H     0.01381    0.02141    0.00415
 60 H     0.01904    0.00333    0.00885
 61 H     0.02285    0.04963   -0.02746
 62 H     0.01701    0.04100   -0.00700
 63 H     0.01723    0.02408   -0.11526
 64 H    -0.01383   -0.00940   -0.00979
 65 O    -0.07214   -0.00004    0.01378
 66 O    -0.03065   -0.23122   -0.19243
 67 O     0.01106    0.02619    0.00728
 68 O    -0.11168    0.16223   -0.33045
 69 O    -0.01891   -0.02383    0.00951
 70 O     0.01846    0.08405    0.02160
 71 O     0.08243   -0.02721   -0.03004
 72 O    -0.06987   -0.02283    0.02490

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.183415    1.492694   14.203043    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.460530    3.709500   14.200825    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744753    1.490593   14.205143    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028500    3.710932   14.204279    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.324608    4.455032   16.304681    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.037431    2.236066   16.331188    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.748279    4.445616   16.327491    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.474710    2.241468   16.338226    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743533    5.928375   14.208354    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031197    8.161419   14.195714    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.313599    5.935092   14.201811    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.599024    8.165875   14.194207    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.609964    6.686302   16.296274    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.322280    8.914020   16.300186    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.034554    6.683042   16.295732    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309825    1.489296   14.202581    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.599459    3.711316   14.195885    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.180331    4.458710   16.296355    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.609566    2.231854   16.295324    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.175617    5.936153   14.195457    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.460822    8.160245   14.191052    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.751446    8.908916   16.284763    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.463177    6.683534   16.300093    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.184601    8.914508   16.283031    ( 0.0000,  0.0000,  0.0000)
  48 H      0.265976    1.237461   20.068700    ( 0.0000,  0.0000,  0.0000)
  49 H      7.162801    2.104222   19.036747    ( 0.0000,  0.0000,  0.0000)
  50 H      5.802781    2.189773   20.748163    ( 0.0000,  0.0000,  0.0000)
  51 H      2.817811    4.208611   19.763146    ( 0.0000,  0.0000,  0.0000)
  52 H      3.760912    3.873912   18.429756    ( 0.0000,  0.0000,  0.0000)
  53 H      0.662699    3.560924   20.077161    ( 0.0000,  0.0000,  0.0000)
  54 H      0.935126    4.687704   19.019073    ( 0.0000,  0.0000,  0.0000)
  55 H      4.429858    1.360731   20.653522    ( 0.0000,  0.0000,  0.0000)
  56 H      4.289429    3.186516   20.108953    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431313    5.893362   20.799862    ( 0.0000,  0.0000,  0.0000)
  58 H      6.732210    6.631115   20.963643    ( 0.0000,  0.0000,  0.0000)
  59 H      2.809575    8.706755   20.042813    ( 0.0000,  0.0000,  0.0000)
  60 H      4.007639    8.777406   19.017731    ( 0.0000,  0.0000,  0.0000)
  61 H      0.627949    7.877798   20.421353    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982813    8.501062   18.965764    ( 0.0000,  0.0000,  0.0000)
  63 H      4.711778    5.657711   20.309403    ( 0.0000,  0.0000,  0.0000)
  64 H      4.590909    7.213313   20.546921    ( 0.0000,  0.0000,  0.0000)
  65 O      7.433351    2.111881   19.996176    ( 0.0000,  0.0000,  0.0000)
  66 O      3.803119    4.070554   19.466886    ( 0.0000,  0.0000,  0.0000)
  67 O      1.106869    8.706240   19.931593    ( 0.0000,  0.0000,  0.0000)
  68 O      4.799165    2.288377   20.870559    ( 0.0000,  0.0000,  0.0000)
  69 O      0.023194    6.758482   21.083003    ( 0.0000,  0.0000,  0.0000)
  70 O      3.831998    8.750845   19.997390    ( 0.0000,  0.0000,  0.0000)
  71 O      1.158604    4.445098   19.961182    ( 0.0000,  0.0000,  0.0000)
  72 O      5.085229    6.395124   20.848482    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:01:55  -4.24   +inf  -266.696043    3             
iter:   2  15:02:58  -5.29  -3.60  -266.695633    3             
iter:   3  15:04:01  -6.04  -3.74  -266.695011    2             
iter:   4  15:05:04  -6.25  -3.94  -266.695002    3             
iter:   5  15:06:07  -5.98  -4.10  -266.695020    2             
iter:   6  15:07:10  -7.01  -4.30  -266.694974    2             
iter:   7  15:08:14  -5.92  -4.43  -266.694971    2             
iter:   8  15:09:17  -7.60  -4.67  -266.694946    2             

Converged after 8 iterations.

Dipole moment: (29.711225, 26.139314, 0.017168) |e|*Ang

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

Kinetic:       -620.710732
Potential:     +465.328247
External:        +0.000000
XC:            -121.984837
Entropy (-ST):   -0.552491
Local:          +10.948622
--------------------------
Free energy:   -266.971191
Extrapolated:  -266.694946

Fermi level: -2.31017

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.55597    0.23029
  0   295     -2.51794    0.22218
  0   296     -2.49731    0.21665
  0   297     -2.34784    0.14827

  1   294     -2.61385    0.23855
  1   295     -2.59271    0.23601
  1   296     -2.54821    0.22883
  1   297     -2.43803    0.19555



Forces in eV/Ang:
  0 Cu    0.00119    0.00283    0.03995
  1 Cu    0.00154    0.00145    0.04504
  2 Cu   -0.00237    0.00084    0.04137
  3 Cu    0.00140    0.00329    0.04530
  4 Cu    0.01029    0.00345   -0.00310
  5 Cu    0.01093    0.01069   -0.01108
  6 Cu    0.00408    0.00468   -0.01312
  7 Cu    0.00412    0.00713   -0.00081
  8 Cu   -0.01842   -0.01045   -0.01231
  9 Cu   -0.01019   -0.00299   -0.00929
 10 Cu   -0.00018   -0.00732   -0.00469
 11 Cu    0.00908   -0.00621   -0.00910
 12 Cu   -0.00826   -0.00811    0.01767
 13 Cu   -0.00464   -0.00837   -0.01696
 14 Cu    0.00176    0.04368   -0.19910
 15 Cu   -0.01709   -0.02093   -0.05951
 16 Cu   -0.00021   -0.00008    0.04340
 17 Cu    0.00213    0.00068    0.03843
 18 Cu   -0.00045   -0.00010    0.04311
 19 Cu    0.00011    0.00017    0.04414
 20 Cu    0.00795   -0.00545   -0.01825
 21 Cu    0.00425    0.00586    0.00176
 22 Cu    0.00153    0.00918   -0.01787
 23 Cu   -0.00174    0.02719   -0.03318
 24 Cu   -0.00120    0.00388    0.00671
 25 Cu    0.00317    0.00244    0.00226
 26 Cu   -0.00344   -0.00316    0.00672
 27 Cu   -0.00154   -0.00982    0.01523
 28 Cu   -0.00395   -0.00212    0.01682
 29 Cu   -0.00423   -0.00024    0.00979
 30 Cu    0.00213    0.00318    0.04428
 31 Cu   -0.00240   -0.00012    0.03802
 32 Cu    0.01123    0.01613    0.00758
 33 Cu    0.00828    0.00327   -0.02413
 34 Cu    0.00763   -0.00675   -0.00510
 35 Cu   -0.00252    0.00167   -0.00052
 36 Cu    0.00401   -0.00875    0.01906
 37 Cu   -0.00772    0.00242    0.02300
 38 Cu    0.00143    0.00270    0.04534
 39 Cu   -0.00159   -0.00118    0.04724
 40 Cu    0.00340    0.00218   -0.02731
 41 Cu    0.01472   -0.01223   -0.01187
 42 Cu    0.01667    0.00332   -0.00878
 43 Cu   -0.00660    0.00338    0.00067
 44 Cu   -0.00253    0.00350    0.00696
 45 Cu   -0.00352    0.00341    0.02478
 46 Cu   -0.00139   -0.00487    0.01648
 47 Cu   -0.00829   -0.00997    0.01456
 48 H    -0.04400    0.00990    0.01544
 49 H     0.04187    0.02680   -0.04132
 50 H    -0.06067    0.13935   -0.20314
 51 H    -0.04343   -0.09158   -0.18772
 52 H     0.13604    0.07392    0.83266
 53 H     0.04119   -0.00149   -0.01650
 54 H    -0.00004    0.00757   -0.02109
 55 H    -0.10728    0.08085   -0.18871
 56 H     0.15535   -0.37778    0.02955
 57 H    -0.00254   -0.00654   -0.00307
 58 H    -0.00712   -0.02905   -0.00852
 59 H     0.01444    0.02216    0.00469
 60 H     0.01883    0.00336    0.00621
 61 H     0.02198    0.04840   -0.02712
 62 H     0.01699    0.04039   -0.00777
 63 H     0.02257    0.03191   -0.10905
 64 H    -0.01531   -0.00683   -0.01085
 65 O    -0.06783   -0.00211    0.02639
 66 O    -0.03457   -0.24568   -0.24806
 67 O     0.01183    0.02691    0.00815
 68 O    -0.10538    0.16502   -0.32341
 69 O    -0.01625   -0.02943    0.00961
 70 O     0.01722    0.08070    0.02573
 71 O     0.08540   -0.02864   -0.02851
 72 O    -0.07389   -0.03659    0.01722

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.183155    1.493386   14.203287    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.460228    3.709972   14.201021    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744551    1.491198   14.205763    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028277    3.711300   14.204452    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.324082    4.456181   16.304908    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.036469    2.237498   16.333228    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.748037    4.446986   16.325639    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.474010    2.242297   16.338929    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743233    5.928852   14.208506    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.030888    8.162021   14.195813    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.313220    5.935721   14.201880    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.598693    8.166684   14.194223    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.609319    6.687565   16.296252    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.321568    8.915427   16.300490    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.034029    6.684246   16.295856    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309161    1.490095   14.203215    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.598872    3.711909   14.195667    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.179398    4.459766   16.295580    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.608909    2.233076   16.295685    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.175238    5.936912   14.195205    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.460584    8.160974   14.191083    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.750942    8.909847   16.285249    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.462489    6.684432   16.299913    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.184067    8.915540   16.283340    ( 0.0000,  0.0000,  0.0000)
  48 H      0.266482    1.237671   20.068952    ( 0.0000,  0.0000,  0.0000)
  49 H      7.162620    2.104584   19.037484    ( 0.0000,  0.0000,  0.0000)
  50 H      5.803685    2.189439   20.750786    ( 0.0000,  0.0000,  0.0000)
  51 H      2.820411    4.203907   19.750747    ( 0.0000,  0.0000,  0.0000)
  52 H      3.768595    3.860211   18.420589    ( 0.0000,  0.0000,  0.0000)
  53 H      0.664596    3.561097   20.076918    ( 0.0000,  0.0000,  0.0000)
  54 H      0.932858    4.688778   19.019110    ( 0.0000,  0.0000,  0.0000)
  55 H      4.430839    1.359178   20.656998    ( 0.0000,  0.0000,  0.0000)
  56 H      4.291175    3.183610   20.106837    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431138    5.892810   20.800871    ( 0.0000,  0.0000,  0.0000)
  58 H      6.730781    6.629027   20.963094    ( 0.0000,  0.0000,  0.0000)
  59 H      2.809826    8.705777   20.043086    ( 0.0000,  0.0000,  0.0000)
  60 H      4.008944    8.777023   19.019148    ( 0.0000,  0.0000,  0.0000)
  61 H      0.627454    7.877994   20.421285    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982846    8.501355   18.966278    ( 0.0000,  0.0000,  0.0000)
  63 H      4.711041    5.655498   20.305481    ( 0.0000,  0.0000,  0.0000)
  64 H      4.589256    7.210060   20.547772    ( 0.0000,  0.0000,  0.0000)
  65 O      7.433912    2.112013   19.996998    ( 0.0000,  0.0000,  0.0000)
  66 O      3.806366    4.064883   19.456119    ( 0.0000,  0.0000,  0.0000)
  67 O      1.106955    8.706095   19.932274    ( 0.0000,  0.0000,  0.0000)
  68 O      4.799742    2.287880   20.870804    ( 0.0000,  0.0000,  0.0000)
  69 O      0.021625    6.757705   21.082321    ( 0.0000,  0.0000,  0.0000)
  70 O      3.832184    8.750350   19.998630    ( 0.0000,  0.0000,  0.0000)
  71 O      1.161132    4.444686   19.959867    ( 0.0000,  0.0000,  0.0000)
  72 O      5.082897    6.391188   20.848165    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:15:12  -4.04   +inf  -266.700799    3             
iter:   2  15:16:15  -4.77  -3.35  -266.697987    3             
iter:   3  15:17:18  -5.56  -3.45  -266.695444    2             
iter:   4  15:18:21  -5.11  -3.88  -266.695017    3             
iter:   5  15:19:24  -5.77  -4.04  -266.695069    2             
iter:   6  15:20:27  -6.15  -4.06  -266.694849    2             
iter:   7  15:21:30  -5.84  -4.33  -266.694835    2             
iter:   8  15:22:34  -6.46  -4.53  -266.694921    2             
iter:   9  15:23:37  -6.61  -4.55  -266.694856    2             
iter:  10  15:24:40  -7.34  -4.71  -266.694847    2             
iter:  11  15:25:43  -7.04  -4.76  -266.694816    2             
iter:  12  15:26:46  -8.15  -5.11  -266.694817    1             

Converged after 12 iterations.

Dipole moment: (29.892868, 26.045221, 0.017236) |e|*Ang

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

Kinetic:       -620.993713
Potential:     +465.565742
External:        +0.000000
XC:            -121.939470
Entropy (-ST):   -0.552407
Local:          +10.948826
--------------------------
Free energy:   -266.971020
Extrapolated:  -266.694817

Fermi level: -2.30981

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.55517    0.23021
  0   295     -2.51793    0.22227
  0   296     -2.49685    0.21663
  0   297     -2.34752    0.14830

  1   294     -2.61348    0.23855
  1   295     -2.59203    0.23597
  1   296     -2.54797    0.22885
  1   297     -2.43761    0.19553



Forces in eV/Ang:
  0 Cu    0.00149    0.00054    0.04103
  1 Cu    0.00120   -0.00051    0.04736
  2 Cu   -0.00167   -0.00120    0.04172
  3 Cu    0.00161    0.00165    0.04655
  4 Cu    0.01035    0.00276    0.00071
  5 Cu    0.01114    0.01101   -0.00931
  6 Cu    0.00389    0.00408   -0.01064
  7 Cu    0.00411    0.00710    0.00067
  8 Cu   -0.01992   -0.00963   -0.01148
  9 Cu   -0.01157   -0.00265   -0.01036
 10 Cu   -0.00076   -0.00684   -0.00523
 11 Cu    0.00922   -0.00562   -0.00913
 12 Cu   -0.01107   -0.00866    0.01838
 13 Cu   -0.00507   -0.00740   -0.01607
 14 Cu    0.00221    0.04006   -0.19780
 15 Cu   -0.01473   -0.01920   -0.05757
 16 Cu   -0.00029    0.00171    0.04477
 17 Cu    0.00198    0.00230    0.03773
 18 Cu   -0.00052    0.00207    0.04309
 19 Cu   -0.00025    0.00223    0.04342
 20 Cu    0.00689   -0.00398   -0.01769
 21 Cu    0.00425    0.00649    0.00394
 22 Cu    0.00118    0.00959   -0.01588
 23 Cu   -0.00234    0.02801   -0.03352
 24 Cu   -0.00105    0.00422    0.00785
 25 Cu    0.00339    0.00187    0.00374
 26 Cu   -0.00341   -0.00309    0.00889
 27 Cu   -0.00269   -0.00873    0.01414
 28 Cu   -0.00381   -0.00267    0.01816
 29 Cu   -0.00368    0.00051    0.00907
 30 Cu    0.00113    0.00116    0.04502
 31 Cu   -0.00225   -0.00117    0.04093
 32 Cu    0.01011    0.01696    0.01015
 33 Cu    0.00753    0.00342   -0.02100
 34 Cu    0.00948   -0.00666   -0.00576
 35 Cu   -0.00117    0.00106   -0.00001
 36 Cu    0.00529   -0.00899    0.01810
 37 Cu   -0.00852    0.00075    0.02354
 38 Cu    0.00161    0.00432    0.04573
 39 Cu   -0.00107    0.00073    0.04596
 40 Cu    0.00369    0.00348   -0.02648
 41 Cu    0.01481   -0.01096   -0.01156
 42 Cu    0.01623    0.00405   -0.00600
 43 Cu   -0.00626    0.00264    0.00277
 44 Cu   -0.00331    0.00343    0.00850
 45 Cu   -0.00347    0.00430    0.02630
 46 Cu   -0.00062   -0.00282    0.01356
 47 Cu   -0.00897   -0.00930    0.01416
 48 H    -0.04313    0.00786    0.01647
 49 H     0.04475    0.02637   -0.03047
 50 H    -0.06277    0.13984   -0.21021
 51 H    -0.03104   -0.08942   -0.19044
 52 H     0.11786    0.08709    0.82685
 53 H     0.04146   -0.00195   -0.01636
 54 H     0.00563    0.00479   -0.01345
 55 H    -0.10784    0.08889   -0.19792
 56 H     0.15376   -0.37281    0.01308
 57 H    -0.00145   -0.00822   -0.00501
 58 H    -0.00278   -0.02831   -0.00854
 59 H     0.01316    0.02461    0.00583
 60 H     0.01757    0.00434    0.00708
 61 H     0.02255    0.04876   -0.02715
 62 H     0.01750    0.04076   -0.00517
 63 H     0.02560    0.03620   -0.10504
 64 H    -0.01544   -0.00082   -0.01282
 65 O    -0.07172    0.00046    0.01071
 66 O    -0.03944   -0.27887   -0.24987
 67 O     0.01032    0.02491    0.00385
 68 O    -0.10798    0.16388   -0.31217
 69 O    -0.02022   -0.03038    0.01382
 70 O     0.02174    0.07368    0.02299
 71 O     0.08621   -0.02970   -0.03782
 72 O    -0.07463   -0.03175    0.01809

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.182726    1.494181   14.203517    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.459772    3.710567   14.201116    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744275    1.491902   14.206465    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028077    3.711757   14.204617    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.323473    4.457557   16.305079    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.035257    2.239243   16.335578    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.747785    4.449005   16.321870    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473163    2.243314   16.339468    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.742861    5.929546   14.208555    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.030489    8.162745   14.195913    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312774    5.936475   14.201982    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.598263    8.167605   14.194287    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.608528    6.689057   16.296129    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.320665    8.917062   16.300773    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.033444    6.685743   16.295830    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308408    1.491034   14.203920    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.598228    3.712641   14.195399    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.178371    4.460996   16.294618    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.608037    2.234520   16.296076    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.174759    5.937810   14.194956    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.460274    8.161828   14.191123    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.750289    8.910979   16.285768    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.461669    6.685587   16.299484    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.183368    8.916712   16.283555    ( 0.0000,  0.0000,  0.0000)
  48 H      0.267388    1.237840   20.069183    ( 0.0000,  0.0000,  0.0000)
  49 H      7.162357    2.104981   19.038719    ( 0.0000,  0.0000,  0.0000)
  50 H      5.804718    2.189295   20.753562    ( 0.0000,  0.0000,  0.0000)
  51 H      2.824687    4.198909   19.735116    ( 0.0000,  0.0000,  0.0000)
  52 H      3.776803    3.844336   18.408064    ( 0.0000,  0.0000,  0.0000)
  53 H      0.666832    3.561398   20.076597    ( 0.0000,  0.0000,  0.0000)
  54 H      0.930150    4.690157   19.019349    ( 0.0000,  0.0000,  0.0000)
  55 H      4.431805    1.357478   20.660702    ( 0.0000,  0.0000,  0.0000)
  56 H      4.293848    3.180349   20.103400    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431066    5.892263   20.802010    ( 0.0000,  0.0000,  0.0000)
  58 H      6.729153    6.626525   20.962430    ( 0.0000,  0.0000,  0.0000)
  59 H      2.810112    8.704483   20.043467    ( 0.0000,  0.0000,  0.0000)
  60 H      4.010393    8.776437   19.020822    ( 0.0000,  0.0000,  0.0000)
  61 H      0.626804    7.878156   20.421243    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982877    8.501705   18.966999    ( 0.0000,  0.0000,  0.0000)
  63 H      4.710293    5.652684   20.301088    ( 0.0000,  0.0000,  0.0000)
  64 H      4.587450    7.206011   20.548753    ( 0.0000,  0.0000,  0.0000)
  65 O      7.434541    2.112073   19.997921    ( 0.0000,  0.0000,  0.0000)
  66 O      3.810415    4.057529   19.442024    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107105    8.705832   19.933026    ( 0.0000,  0.0000,  0.0000)
  68 O      4.800313    2.287602   20.870497    ( 0.0000,  0.0000,  0.0000)
  69 O      0.019714    6.756681   21.081607    ( 0.0000,  0.0000,  0.0000)
  70 O      3.832535    8.749694   20.000118    ( 0.0000,  0.0000,  0.0000)
  71 O      1.164279    4.444120   19.957977    ( 0.0000,  0.0000,  0.0000)
  72 O      5.080238    6.386162   20.847588    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:29:32  -3.90   +inf  -266.695350    3             
iter:   2  15:30:35  -5.11  -3.57  -266.694742    3             
iter:   3  15:31:38  -5.98  -3.67  -266.694469    2             
iter:   4  15:32:41  -5.83  -3.83  -266.694333    3             
iter:   5  15:33:44  -6.05  -3.97  -266.694181    2             
iter:   6  15:34:47  -6.68  -4.10  -266.694175    2             
iter:   7  15:35:50  -6.20  -4.26  -266.694263    2             
iter:   8  15:36:53  -7.14  -4.53  -266.694258    2             
iter:   9  15:37:56  -7.06  -4.50  -266.694215    2             
iter:  10  15:38:59  -7.78  -4.74  -266.694205    2             

Converged after 10 iterations.

Dipole moment: (30.115345, 25.940494, 0.018056) |e|*Ang

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

Kinetic:       -620.987799
Potential:     +465.558641
External:        +0.000000
XC:            -121.934341
Entropy (-ST):   -0.552325
Local:          +10.945457
--------------------------
Free energy:   -266.970368
Extrapolated:  -266.694205

Fermi level: -2.30897

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.55382    0.23011
  0   295     -2.51736    0.22233
  0   296     -2.49581    0.21657
  0   297     -2.34670    0.14830

  1   294     -2.61265    0.23855
  1   295     -2.59090    0.23593
  1   296     -2.54722    0.22887
  1   297     -2.43660    0.19546



Forces in eV/Ang:
  0 Cu    0.00148    0.00031    0.04133
  1 Cu    0.00122   -0.00061    0.04773
  2 Cu   -0.00158   -0.00143    0.04188
  3 Cu    0.00167    0.00155    0.04682
  4 Cu    0.01007    0.00272    0.00260
  5 Cu    0.01097    0.01208   -0.00764
  6 Cu    0.00335    0.00376   -0.00980
  7 Cu    0.00403    0.00797    0.00256
  8 Cu   -0.02064   -0.01016   -0.01127
  9 Cu   -0.01327   -0.00412   -0.01346
 10 Cu   -0.00102   -0.00725   -0.00662
 11 Cu    0.01046   -0.00674   -0.01178
 12 Cu   -0.01053   -0.00994    0.01906
 13 Cu   -0.00391   -0.00857   -0.02169
 14 Cu   -0.00054    0.03597   -0.19075
 15 Cu   -0.01364   -0.01711   -0.05824
 16 Cu   -0.00022    0.00202    0.04487
 17 Cu    0.00193    0.00224    0.03763
 18 Cu   -0.00049    0.00241    0.04297
 19 Cu   -0.00017    0.00221    0.04325
 20 Cu    0.00647   -0.00321   -0.01687
 21 Cu    0.00397    0.00690    0.00463
 22 Cu    0.00067    0.01027   -0.01585
 23 Cu   -0.00235    0.03090   -0.03786
 24 Cu   -0.00069    0.00525    0.00773
 25 Cu    0.00393    0.00195    0.00328
 26 Cu   -0.00355   -0.00274    0.00922
 27 Cu   -0.00209   -0.00963    0.01504
 28 Cu   -0.00284   -0.00288    0.01877
 29 Cu   -0.00300    0.00069    0.00939
 30 Cu    0.00107    0.00093    0.04523
 31 Cu   -0.00230   -0.00116    0.04141
 32 Cu    0.00931    0.01795    0.01198
 33 Cu    0.00743    0.00365   -0.02014
 34 Cu    0.01095   -0.00791   -0.00685
 35 Cu   -0.00016   -0.00029    0.00092
 36 Cu    0.00648   -0.00971    0.02099
 37 Cu   -0.00818   -0.00012    0.02457
 38 Cu    0.00154    0.00463    0.04568
 39 Cu   -0.00108    0.00073    0.04576
 40 Cu    0.00341    0.00464   -0.02601
 41 Cu    0.01466   -0.01054   -0.01086
 42 Cu    0.01613    0.00439   -0.00570
 43 Cu   -0.00628    0.00239    0.00329
 44 Cu   -0.00381    0.00410    0.00856
 45 Cu   -0.00356    0.00533    0.02697
 46 Cu   -0.00100   -0.00202    0.01474
 47 Cu   -0.00943   -0.00827    0.01431
 48 H    -0.04529    0.00970    0.01766
 49 H     0.04427    0.02576   -0.03225
 50 H    -0.06618    0.13955   -0.21570
 51 H    -0.02779   -0.09022   -0.19628
 52 H     0.10584    0.09255    0.82281
 53 H     0.04443   -0.00222   -0.01729
 54 H     0.00709    0.00604   -0.01786
 55 H    -0.10616    0.10198   -0.20590
 56 H     0.15158   -0.37475   -0.00707
 57 H     0.00028   -0.01397   -0.00762
 58 H    -0.00168   -0.03069   -0.00984
 59 H     0.01603    0.02702    0.00749
 60 H     0.01777    0.00520    0.00783
 61 H     0.02312    0.04940   -0.02728
 62 H     0.01757    0.03963   -0.00921
 63 H     0.02310    0.02835   -0.11353
 64 H    -0.01722    0.00008   -0.01441
 65 O    -0.06813   -0.00131    0.01214
 66 O    -0.02815   -0.27917   -0.21862
 67 O     0.01011    0.02351    0.00797
 68 O    -0.10972    0.16270   -0.30344
 69 O    -0.02155   -0.02333    0.01703
 70 O     0.01787    0.06756    0.02078
 71 O     0.09248   -0.02746   -0.03143
 72 O    -0.06906   -0.01813    0.02837

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.182047    1.495049   14.203701    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.459038    3.711222   14.200925    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743912    1.492682   14.207196    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028011    3.712238   14.204621    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.322831    4.459132   16.305236    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.033740    2.241351   16.338157    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.747486    4.451951   16.314932    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.472190    2.244624   16.339678    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.742406    5.930652   14.208250    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.029997    8.163646   14.195990    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312284    5.937377   14.202094    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.597706    8.168661   14.194413    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.607596    6.690761   16.295922    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.319558    8.918945   16.301064    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.032851    6.687611   16.295658    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.307601    1.492082   14.204664    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.597562    3.713474   14.195093    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.177273    4.462371   16.293560    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.606906    2.236179   16.296561    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.174158    5.938859   14.194724    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.459855    8.162848   14.191159    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.749457    8.912362   16.286366    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.460670    6.687080   16.298822    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.182449    8.918045   16.283660    ( 0.0000,  0.0000,  0.0000)
  48 H      0.268654    1.238045   20.069453    ( 0.0000,  0.0000,  0.0000)
  49 H      7.161949    2.105394   19.040485    ( 0.0000,  0.0000,  0.0000)
  50 H      5.805730    2.189469   20.756182    ( 0.0000,  0.0000,  0.0000)
  51 H      2.830882    4.193692   19.715737    ( 0.0000,  0.0000,  0.0000)
  52 H      3.785375    3.825631   18.391342    ( 0.0000,  0.0000,  0.0000)
  53 H      0.669595    3.561828   20.076140    ( 0.0000,  0.0000,  0.0000)
  54 H      0.926813    4.691980   19.019609    ( 0.0000,  0.0000,  0.0000)
  55 H      4.432712    1.356163   20.664157    ( 0.0000,  0.0000,  0.0000)
  56 H      4.297721    3.176307   20.098038    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431220    5.891496   20.803203    ( 0.0000,  0.0000,  0.0000)
  58 H      6.727328    6.623421   20.961578    ( 0.0000,  0.0000,  0.0000)
  59 H      2.810586    8.702938   20.044058    ( 0.0000,  0.0000,  0.0000)
  60 H      4.012057    8.775665   19.022841    ( 0.0000,  0.0000,  0.0000)
  61 H      0.626005    7.878296   20.421227    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982911    8.502078   18.967780    ( 0.0000,  0.0000,  0.0000)
  63 H      4.709404    5.648750   20.295772    ( 0.0000,  0.0000,  0.0000)
  64 H      4.585452    7.201026   20.549841    ( 0.0000,  0.0000,  0.0000)
  65 O      7.435337    2.111968   19.999048    ( 0.0000,  0.0000,  0.0000)
  66 O      3.815931    4.048681   19.426361    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107334    8.705378   19.934027    ( 0.0000,  0.0000,  0.0000)
  68 O      4.800639    2.287799   20.869155    ( 0.0000,  0.0000,  0.0000)
  69 O      0.017360    6.755648   21.080998    ( 0.0000,  0.0000,  0.0000)
  70 O      3.832951    8.748730   20.001846    ( 0.0000,  0.0000,  0.0000)
  71 O      1.168343    4.443469   19.955639    ( 0.0000,  0.0000,  0.0000)
  72 O      5.077495    6.380412   20.847099    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:42:48  -3.78   +inf  -266.693293    3             
iter:   2  15:43:51  -5.13  -3.59  -266.692815    2             
iter:   3  15:44:54  -5.75  -3.71  -266.692520    2             
iter:   4  15:45:57  -5.22  -3.71  -266.692762    3             
iter:   5  15:47:00  -5.81  -3.84  -266.692352    2             
iter:   6  15:48:03  -6.21  -4.12  -266.692296    2             
iter:   7  15:49:07  -5.95  -4.25  -266.692247    2             
iter:   8  15:50:10  -6.93  -4.47  -266.692222    2             
iter:   9  15:51:13  -7.01  -4.63  -266.692204    2             
iter:  10  15:52:16  -7.36  -4.78  -266.692220    2             
iter:  11  15:53:19  -7.65  -4.82  -266.692212    2             

Converged after 11 iterations.

Dipole moment: (30.388590, 25.824782, 0.017184) |e|*Ang

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

Kinetic:       -621.154947
Potential:     +465.702474
External:        +0.000000
XC:            -121.904157
Entropy (-ST):   -0.552257
Local:          +10.940546
--------------------------
Free energy:   -266.968341
Extrapolated:  -266.692212

Fermi level: -2.30994

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.55434    0.23003
  0   295     -2.51853    0.22238
  0   296     -2.49645    0.21647
  0   297     -2.34762    0.14827

  1   294     -2.61369    0.23856
  1   295     -2.59150    0.23588
  1   296     -2.54827    0.22888
  1   297     -2.43708    0.19525



Forces in eV/Ang:
  0 Cu    0.00146    0.00025    0.04092
  1 Cu    0.00106    0.00014    0.04725
  2 Cu   -0.00128   -0.00153    0.04127
  3 Cu    0.00190    0.00228    0.04614
  4 Cu    0.00989    0.00345    0.00289
  5 Cu    0.01106    0.01367   -0.00737
  6 Cu    0.00258    0.00433   -0.01073
  7 Cu    0.00351    0.00941    0.00314
  8 Cu   -0.02000   -0.00984   -0.01126
  9 Cu   -0.01451   -0.00445   -0.01935
 10 Cu   -0.00133   -0.00679   -0.00959
 11 Cu    0.01146   -0.00677   -0.01790
 12 Cu   -0.00712   -0.00953    0.01399
 13 Cu   -0.00036   -0.01248   -0.03274
 14 Cu   -0.00376    0.02960   -0.17667
 15 Cu   -0.01404   -0.01703   -0.06216
 16 Cu   -0.00034    0.00214    0.04414
 17 Cu    0.00191    0.00131    0.03694
 18 Cu   -0.00050    0.00258    0.04226
 19 Cu   -0.00031    0.00140    0.04251
 20 Cu    0.00567   -0.00319   -0.01714
 21 Cu    0.00351    0.00699    0.00371
 22 Cu    0.00010    0.01070   -0.01707
 23 Cu   -0.00228    0.03316   -0.04356
 24 Cu   -0.00067    0.00532    0.00766
 25 Cu    0.00360    0.00079    0.00303
 26 Cu   -0.00362   -0.00388    0.00907
 27 Cu   -0.00107   -0.01052    0.01464
 28 Cu   -0.00164   -0.00446    0.01906
 29 Cu   -0.00176    0.00310    0.00580
 30 Cu    0.00084    0.00085    0.04470
 31 Cu   -0.00235   -0.00033    0.04068
 32 Cu    0.00837    0.01931    0.01227
 33 Cu    0.00735    0.00471   -0.02144
 34 Cu    0.01159   -0.00853   -0.00864
 35 Cu    0.00078   -0.00050    0.00187
 36 Cu    0.00471   -0.00831    0.01782
 37 Cu   -0.00739   -0.00180    0.02206
 38 Cu    0.00168    0.00475    0.04471
 39 Cu   -0.00087   -0.00006    0.04496
 40 Cu    0.00332    0.00512   -0.02653
 41 Cu    0.01444   -0.01023   -0.01176
 42 Cu    0.01605    0.00459   -0.00720
 43 Cu   -0.00530    0.00094    0.00425
 44 Cu   -0.00390    0.00402    0.00859
 45 Cu   -0.00354    0.00387    0.02549
 46 Cu   -0.00213    0.00108    0.01185
 47 Cu   -0.00959   -0.00832    0.01455
 48 H    -0.04741    0.00947    0.01930
 49 H     0.04224    0.02441   -0.04148
 50 H    -0.07517    0.13840   -0.21930
 51 H    -0.04011   -0.09359   -0.18257
 52 H     0.10129    0.11326    0.88069
 53 H     0.05028    0.00012   -0.01817
 54 H     0.01013    0.00605   -0.01688
 55 H    -0.10547    0.11219   -0.21438
 56 H     0.14216   -0.37945   -0.02067
 57 H    -0.00574   -0.00347   -0.00450
 58 H    -0.00488   -0.03281   -0.01122
 59 H     0.01613    0.02886    0.00929
 60 H     0.01805    0.00533    0.00715
 61 H     0.02245    0.04855   -0.02628
 62 H     0.01841    0.03925   -0.00666
 63 H     0.03512    0.04926   -0.10006
 64 H    -0.02097    0.00574   -0.01702
 65 O    -0.06407    0.00288    0.01898
 66 O    -0.02783   -0.28888   -0.27117
 67 O     0.00807    0.02264    0.00088
 68 O    -0.09588    0.15704   -0.28049
 69 O    -0.00633   -0.04058    0.01432
 70 O     0.02138    0.05828    0.01951
 71 O     0.09036   -0.02741   -0.03188
 72 O    -0.08394   -0.03094    0.01365

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.181127    1.496002   14.203830    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.457891    3.711890   14.200065    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743449    1.493542   14.207825    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028217    3.712699   14.204086    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.322408    4.460952   16.305156    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.031963    2.243786   16.340691    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.747059    4.456006   16.303959    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.471103    2.246330   16.339360    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741873    5.932351   14.207255    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.029405    8.164738   14.196012    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.311742    5.938383   14.202202    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.597002    8.169809   14.194586    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.606563    6.692658   16.295595    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.318260    8.921035   16.301362    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.032376    6.690062   16.295183    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.306734    1.493231   14.205404    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.596918    3.714398   14.194785    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.175963    4.463963   16.292234    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.605515    2.237987   16.297026    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.173465    5.940004   14.194547    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.459311    8.164044   14.191168    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.748431    8.913918   16.286968    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.459392    6.689131   16.297773    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.181284    8.919532   16.283633    ( 0.0000,  0.0000,  0.0000)
  48 H      0.270283    1.238263   20.069824    ( 0.0000,  0.0000,  0.0000)
  49 H      7.161140    2.105712   19.042539    ( 0.0000,  0.0000,  0.0000)
  50 H      5.806378    2.189809   20.758726    ( 0.0000,  0.0000,  0.0000)
  51 H      2.838556    4.188427   19.693728    ( 0.0000,  0.0000,  0.0000)
  52 H      3.794275    3.803609   18.370640    ( 0.0000,  0.0000,  0.0000)
  53 H      0.673126    3.562481   20.075502    ( 0.0000,  0.0000,  0.0000)
  54 H      0.922630    4.694335   19.019922    ( 0.0000,  0.0000,  0.0000)
  55 H      4.433675    1.355564   20.667090    ( 0.0000,  0.0000,  0.0000)
  56 H      4.302353    3.171723   20.090647    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431402    5.890983   20.804628    ( 0.0000,  0.0000,  0.0000)
  58 H      6.725129    6.619569   20.960459    ( 0.0000,  0.0000,  0.0000)
  59 H      2.811268    8.701180   20.044968    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013995    8.774723   19.025250    ( 0.0000,  0.0000,  0.0000)
  61 H      0.624971    7.878254   20.421335    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982954    8.502375   18.968747    ( 0.0000,  0.0000,  0.0000)
  63 H      4.708795    5.644312   20.290250    ( 0.0000,  0.0000,  0.0000)
  64 H      4.583179    7.195197   20.550992    ( 0.0000,  0.0000,  0.0000)
  65 O      7.436583    2.111853   20.000718    ( 0.0000,  0.0000,  0.0000)
  66 O      3.823213    4.038728   19.408131    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107545    8.704619   19.934956    ( 0.0000,  0.0000,  0.0000)
  68 O      4.801333    2.288211   20.867498    ( 0.0000,  0.0000,  0.0000)
  69 O      0.015207    6.753904   21.080363    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833599    8.747017   20.003770    ( 0.0000,  0.0000,  0.0000)
  71 O      1.173066    4.442808   19.952774    ( 0.0000,  0.0000,  0.0000)
  72 O      5.074247    6.373322   20.845951    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:58:11  -3.60   +inf  -266.689266    3             
iter:   2  15:59:14  -4.95  -3.51  -266.688130    3             
iter:   3  16:00:17  -5.36  -3.63  -266.688162    3             
iter:   4  16:01:20  -5.34  -3.60  -266.687704    3             
iter:   5  16:02:23  -5.61  -3.79  -266.687682    3             
iter:   6  16:03:26  -6.01  -3.94  -266.687500    2             
iter:   7  16:04:30  -5.67  -4.14  -266.687474    2             
iter:   8  16:05:33  -6.28  -4.26  -266.687354    2             
iter:   9  16:06:36  -6.64  -4.52  -266.687349    2             
iter:  10  16:07:39  -7.49  -4.69  -266.687350    2             

Converged after 10 iterations.

Dipole moment: (30.668523, 25.719436, 0.014424) |e|*Ang

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

Kinetic:       -621.109682
Potential:     +465.667785
External:        +0.000000
XC:            -121.906608
Entropy (-ST):   -0.552159
Local:          +10.937234
--------------------------
Free energy:   -266.963430
Extrapolated:  -266.687350

Fermi level: -2.31187

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.55558    0.22990
  0   295     -2.52053    0.22240
  0   296     -2.49783    0.21631
  0   297     -2.34942    0.14820

  1   294     -2.61568    0.23857
  1   295     -2.59316    0.23584
  1   296     -2.55021    0.22889
  1   297     -2.43843    0.19500



Forces in eV/Ang:
  0 Cu    0.00143    0.00022    0.04132
  1 Cu    0.00106    0.00019    0.04757
  2 Cu   -0.00117   -0.00167    0.04152
  3 Cu    0.00200    0.00229    0.04624
  4 Cu    0.00983    0.00263    0.00249
  5 Cu    0.01088    0.01520   -0.00648
  6 Cu    0.00228    0.00350   -0.01178
  7 Cu    0.00330    0.01092    0.00455
  8 Cu   -0.01922   -0.01054   -0.01081
  9 Cu   -0.01626   -0.00792   -0.02526
 10 Cu   -0.00109   -0.00724   -0.01143
 11 Cu    0.01374   -0.01005   -0.02427
 12 Cu   -0.00645   -0.00975    0.01377
 13 Cu    0.00148   -0.01455   -0.04311
 14 Cu   -0.00658    0.01786   -0.13787
 15 Cu   -0.01360   -0.01613   -0.06322
 16 Cu   -0.00023    0.00237    0.04419
 17 Cu    0.00189    0.00106    0.03714
 18 Cu   -0.00045    0.00275    0.04217
 19 Cu   -0.00019    0.00117    0.04253
 20 Cu    0.00531   -0.00232   -0.01677
 21 Cu    0.00394    0.00780    0.00118
 22 Cu   -0.00061    0.01200   -0.01771
 23 Cu   -0.00183    0.03763   -0.05176
 24 Cu    0.00012    0.00863    0.00670
 25 Cu    0.00487    0.00107    0.00101
 26 Cu   -0.00392   -0.00360    0.00756
 27 Cu   -0.00030   -0.01148    0.01830
 28 Cu   -0.00095   -0.00401    0.01998
 29 Cu   -0.00185    0.00404    0.00822
 30 Cu    0.00080    0.00074    0.04505
 31 Cu   -0.00242   -0.00023    0.04081
 32 Cu    0.00719    0.02001    0.01332
 33 Cu    0.00670    0.00440   -0.02321
 34 Cu    0.01158   -0.00979   -0.00950
 35 Cu    0.00041   -0.00254    0.00250
 36 Cu    0.00447   -0.00776    0.02062
 37 Cu   -0.00601   -0.00265    0.02167
 38 Cu    0.00157    0.00505    0.04448
 39 Cu   -0.00096   -0.00023    0.04486
 40 Cu    0.00265    0.00640   -0.02637
 41 Cu    0.01409   -0.00833   -0.01357
 42 Cu    0.01513    0.00568   -0.01045
 43 Cu   -0.00650    0.00148    0.00269
 44 Cu   -0.00454    0.00707    0.00717
 45 Cu   -0.00381    0.00542    0.02591
 46 Cu   -0.00234    0.00270    0.01641
 47 Cu   -0.00898   -0.00599    0.01651
 48 H    -0.04890    0.00764    0.02138
 49 H     0.04720    0.02295   -0.03181
 50 H    -0.05886    0.13354   -0.22376
 51 H    -0.03756   -0.09949   -0.17098
 52 H     0.10160    0.14991    0.97828
 53 H     0.05398   -0.00298   -0.01843
 54 H     0.01586    0.00512   -0.01352
 55 H    -0.10517    0.11350   -0.22118
 56 H     0.13020   -0.37694   -0.03342
 57 H     0.00475   -0.02651   -0.01222
 58 H     0.01206   -0.03284   -0.00982
 59 H     0.01715    0.03001    0.00952
 60 H     0.01800    0.00472   -0.00031
 61 H     0.02407    0.04844   -0.02732
 62 H     0.01780    0.03565   -0.01506
 63 H     0.02875    0.03448   -0.11493
 64 H    -0.02351    0.00670   -0.02056
 65 O    -0.06619    0.00594    0.00362
 66 O    -0.03374   -0.28078   -0.36249
 67 O     0.00832    0.02331    0.01080
 68 O    -0.10963    0.15850   -0.25927
 69 O    -0.03845   -0.01171    0.01814
 70 O     0.01720    0.05746    0.02569
 71 O     0.09993   -0.01479   -0.03862
 72 O    -0.06731   -0.00769    0.03473

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.179998    1.496991   14.203932    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456122    3.712356   14.198006    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742903    1.494423   14.208243    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028959    3.712915   14.202472    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.322401    4.463053   16.304803    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029831    2.246692   16.343015    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.746409    4.461022   16.289366    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.470029    2.248693   16.338519    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741288    5.934992   14.205001    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028752    8.166200   14.195895    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.311220    5.939511   14.202203    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.596120    8.171059   14.194723    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.605474    6.694737   16.295291    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.316765    8.923393   16.301680    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.032127    6.693317   16.294502    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305761    1.494426   14.206153    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.596282    3.715296   14.194499    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.174314    4.465825   16.290701    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.603900    2.239875   16.297411    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.172614    5.941275   14.194347    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458591    8.165585   14.191041    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.747181    8.915686   16.287553    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457741    6.691966   16.296501    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.179887    8.921294   16.283512    ( 0.0000,  0.0000,  0.0000)
  48 H      0.272338    1.238363   20.070368    ( 0.0000,  0.0000,  0.0000)
  49 H      7.159889    2.105776   19.045563    ( 0.0000,  0.0000,  0.0000)
  50 H      5.807480    2.189883   20.761357    ( 0.0000,  0.0000,  0.0000)
  51 H      2.848036    4.183301   19.670849    ( 0.0000,  0.0000,  0.0000)
  52 H      3.803752    3.778021   18.346992    ( 0.0000,  0.0000,  0.0000)
  53 H      0.677531    3.563201   20.074649    ( 0.0000,  0.0000,  0.0000)
  54 H      0.917385    4.697272   19.020429    ( 0.0000,  0.0000,  0.0000)
  55 H      4.434894    1.355552   20.669351    ( 0.0000,  0.0000,  0.0000)
  56 H      4.306861    3.167793   20.081487    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432139    5.889736   20.806008    ( 0.0000,  0.0000,  0.0000)
  58 H      6.723276    6.614931   20.959104    ( 0.0000,  0.0000,  0.0000)
  59 H      2.812223    8.699237   20.046234    ( 0.0000,  0.0000,  0.0000)
  60 H      4.016270    8.773632   19.027750    ( 0.0000,  0.0000,  0.0000)
  61 H      0.623692    7.877834   20.421595    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982925    8.502283   18.969507    ( 0.0000,  0.0000,  0.0000)
  63 H      4.708047    5.638411   20.284217    ( 0.0000,  0.0000,  0.0000)
  64 H      4.580626    7.188468   20.552131    ( 0.0000,  0.0000,  0.0000)
  65 O      7.438373    2.111864   20.002253    ( 0.0000,  0.0000,  0.0000)
  66 O      3.832153    4.029056   19.384768    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107729    8.703472   19.936273    ( 0.0000,  0.0000,  0.0000)
  68 O      4.801884    2.288633   20.866731    ( 0.0000,  0.0000,  0.0000)
  69 O      0.011803    6.752835   21.079839    ( 0.0000,  0.0000,  0.0000)
  70 O      3.834253    8.744381   20.006240    ( 0.0000,  0.0000,  0.0000)
  71 O      1.178534    4.442850   19.949055    ( 0.0000,  0.0000,  0.0000)
  72 O      5.071621    6.365854   20.844940    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:11:56  -3.46   +inf  -266.687496    3             
iter:   2  16:12:59  -4.50  -3.19  -266.682177    3             
iter:   3  16:14:02  -5.17  -3.33  -266.678778    3             
iter:   4  16:15:05  -5.27  -3.50  -266.677847    3             
iter:   5  16:16:08  -5.04  -3.72  -266.678683    3             
iter:   6  16:17:11  -6.06  -3.73  -266.678116    2             
iter:   7  16:18:14  -5.30  -3.91  -266.677798    3             
iter:   8  16:19:17  -6.53  -4.17  -266.677645    2             
iter:   9  16:20:20  -6.07  -4.20  -266.677621    2             
iter:  10  16:21:23  -7.25  -4.48  -266.677587    2             
iter:  11  16:22:26  -6.88  -4.48  -266.677650    2             
iter:  12  16:23:29  -7.33  -4.60  -266.677619    2             
iter:  13  16:24:32  -7.79  -4.90  -266.677621    2             

Converged after 13 iterations.

Dipole moment: (31.055000, 25.617714, 0.011919) |e|*Ang

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

Kinetic:       -621.180515
Potential:     +465.710490
External:        +0.000000
XC:            -121.867781
Entropy (-ST):   -0.551977
Local:          +10.936174
--------------------------
Free energy:   -266.953610
Extrapolated:  -266.677621

Fermi level: -2.31360

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.55640    0.22973
  0   295     -2.52242    0.22244
  0   296     -2.49887    0.21611
  0   297     -2.35098    0.14810

  1   294     -2.61738    0.23856
  1   295     -2.59462    0.23581
  1   296     -2.55197    0.22889
  1   297     -2.43940    0.19467



Forces in eV/Ang:
  0 Cu    0.00129    0.00118    0.04060
  1 Cu    0.00148   -0.00108    0.04670
  2 Cu   -0.00148   -0.00081    0.04082
  3 Cu    0.00158    0.00102    0.04536
  4 Cu    0.00957    0.00136    0.00065
  5 Cu    0.00965    0.01677   -0.00680
  6 Cu    0.00352    0.00163   -0.01434
  7 Cu    0.00349    0.01241    0.00435
  8 Cu   -0.01825   -0.01131   -0.01140
  9 Cu   -0.01274   -0.00593   -0.02788
 10 Cu   -0.00186   -0.00512   -0.01271
 11 Cu    0.00999   -0.00743   -0.02700
 12 Cu   -0.01237   -0.01050    0.01233
 13 Cu    0.00312   -0.01399   -0.04814
 14 Cu   -0.00681    0.00190   -0.09451
 15 Cu   -0.01178   -0.01449   -0.06147
 16 Cu    0.00020    0.00138    0.04352
 17 Cu    0.00199    0.00228    0.03659
 18 Cu   -0.00050    0.00198    0.04146
 19 Cu    0.00015    0.00240    0.04169
 20 Cu    0.00477   -0.00036   -0.01673
 21 Cu    0.00437    0.00884   -0.00133
 22 Cu   -0.00096    0.01244   -0.01790
 23 Cu   -0.00171    0.03738   -0.05429
 24 Cu    0.00022    0.00956    0.00651
 25 Cu    0.00174    0.00056    0.00063
 26 Cu   -0.00363   -0.00322    0.00643
 27 Cu   -0.00056   -0.00981    0.02033
 28 Cu   -0.00031   -0.00279    0.02238
 29 Cu   -0.00487    0.00241    0.00497
 30 Cu    0.00129    0.00160    0.04415
 31 Cu   -0.00237   -0.00163    0.04005
 32 Cu    0.00633    0.02095    0.01317
 33 Cu    0.00467    0.00296   -0.02659
 34 Cu    0.01265   -0.01137   -0.01138
 35 Cu    0.00033   -0.00395    0.00081
 36 Cu    0.00777   -0.00720    0.01917
 37 Cu   -0.00557   -0.00395    0.02210
 38 Cu    0.00124    0.00414    0.04373
 39 Cu   -0.00135    0.00106    0.04427
 40 Cu    0.00215    0.00885   -0.02631
 41 Cu    0.01335   -0.00438   -0.01654
 42 Cu    0.01364    0.00724   -0.01350
 43 Cu   -0.00309    0.00126    0.00178
 44 Cu   -0.00508    0.00834    0.00631
 45 Cu   -0.00311    0.00775    0.02575
 46 Cu    0.00099    0.00258    0.01322
 47 Cu   -0.00896   -0.00299    0.01807
 48 H    -0.05365    0.00818    0.02151
 49 H     0.04529    0.02128   -0.05331
 50 H    -0.06621    0.13266   -0.22589
 51 H    -0.01127   -0.10635   -0.18149
 52 H     0.08876    0.19191    1.05139
 53 H     0.06415    0.01000   -0.02025
 54 H     0.02207    0.00784   -0.02857
 55 H    -0.10940    0.10285   -0.22598
 56 H     0.12366   -0.36712   -0.05498
 57 H    -0.01839    0.02106    0.00225
 58 H    -0.01516   -0.03313   -0.01317
 59 H     0.00923    0.02965    0.00896
 60 H     0.01236    0.00190    0.01295
 61 H     0.02337    0.05016   -0.02862
 62 H     0.02024    0.03687   -0.00028
 63 H     0.04811    0.07255   -0.09076
 64 H    -0.02320    0.01076   -0.02361
 65 O    -0.06150    0.01147    0.02060
 66 O    -0.09559   -0.31753   -0.29814
 67 O     0.00411    0.02205   -0.00976
 68 O    -0.09417    0.17306   -0.26035
 69 O     0.03132   -0.07310    0.00559
 70 O     0.03377    0.05386    0.00302
 71 O     0.09787   -0.03443   -0.01972
 72 O    -0.09756   -0.02395    0.01142

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.178682    1.497923   14.203990    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453719    3.712633   14.194182    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742243    1.495367   14.208326    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.030272    3.712904   14.199213    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.322660    4.465424   16.304105    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.027135    2.250472   16.345280    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.745519    4.466352   16.272290    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.469221    2.252112   16.337279    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740665    5.938834   14.200961    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028052    8.168136   14.195612    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.310575    5.940730   14.202086    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.595050    8.172401   14.194765    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.604321    6.697093   16.295140    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.315056    8.926141   16.302147    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.032069    6.697499   16.293445    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304695    1.495557   14.206891    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595647    3.716050   14.194155    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172365    4.468000   16.288843    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.602057    2.241715   16.297726    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.171769    5.942668   14.194079    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457632    8.167601   14.190706    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745725    8.917763   16.288115    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.455794    6.695753   16.294818    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.178239    8.923515   16.283357    ( 0.0000,  0.0000,  0.0000)
  48 H      0.274583    1.238319   20.071105    ( 0.0000,  0.0000,  0.0000)
  49 H      7.157865    2.105447   19.048701    ( 0.0000,  0.0000,  0.0000)
  50 H      5.808588    2.189725   20.763804    ( 0.0000,  0.0000,  0.0000)
  51 H      2.860703    4.178310   19.648158    ( 0.0000,  0.0000,  0.0000)
  52 H      3.813861    3.748839   18.321453    ( 0.0000,  0.0000,  0.0000)
  53 H      0.683300    3.564602   20.073399    ( 0.0000,  0.0000,  0.0000)
  54 H      0.910863    4.701009   19.020388    ( 0.0000,  0.0000,  0.0000)
  55 H      4.436134    1.355579   20.670300    ( 0.0000,  0.0000,  0.0000)
  56 H      4.310641    3.165737   20.070765    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432316    5.890146   20.808133    ( 0.0000,  0.0000,  0.0000)
  58 H      6.720394    6.609404   20.957267    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813033    8.697169   20.047859    ( 0.0000,  0.0000,  0.0000)
  60 H      4.018699    8.772363   19.031196    ( 0.0000,  0.0000,  0.0000)
  61 H      0.622088    7.876999   20.421966    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982942    8.501781   18.970826    ( 0.0000,  0.0000,  0.0000)
  63 H      4.707973    5.632662   20.279155    ( 0.0000,  0.0000,  0.0000)
  64 H      4.577994    7.180907   20.553204    ( 0.0000,  0.0000,  0.0000)
  65 O      7.441031    2.112271   20.004537    ( 0.0000,  0.0000,  0.0000)
  66 O      3.839676    4.018192   19.360928    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107651    8.701791   19.936882    ( 0.0000,  0.0000,  0.0000)
  68 O      4.803023    2.289623   20.867036    ( 0.0000,  0.0000,  0.0000)
  69 O      0.010560    6.749475   21.078805    ( 0.0000,  0.0000,  0.0000)
  70 O      3.835810    8.740604   20.008089    ( 0.0000,  0.0000,  0.0000)
  71 O      1.184272    4.442751   19.945325    ( 0.0000,  0.0000,  0.0000)
  72 O      5.068398    6.357376   20.842835    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:27:19  -3.38   +inf  -266.672421    3             
iter:   2  16:28:22  -4.39  -3.12  -266.666780    3             
iter:   3  16:29:26  -5.08  -3.24  -266.662308    3             
iter:   4  16:30:29  -5.15  -3.42  -266.661211    3             
iter:   5  16:31:32  -5.12  -3.63  -266.661255    3             
iter:   6  16:32:35  -5.95  -3.74  -266.660919    2             
iter:   7  16:33:38  -5.39  -3.89  -266.660653    3             
iter:   8  16:34:41  -6.47  -4.10  -266.660549    2             
iter:   9  16:35:44  -5.92  -4.11  -266.660574    2             
iter:  10  16:36:47  -7.24  -4.42  -266.660523    2             
iter:  11  16:37:51  -6.93  -4.45  -266.660586    2             
iter:  12  16:38:54  -7.01  -4.56  -266.660544    2             
iter:  13  16:39:57  -7.75  -4.82  -266.660552    1             

Converged after 13 iterations.

Dipole moment: (31.314458, 25.513521, 0.007305) |e|*Ang

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

Kinetic:       -620.799098
Potential:     +465.402823
External:        +0.000000
XC:            -121.925327
Entropy (-ST):   -0.551792
Local:          +10.936946
--------------------------
Free energy:   -266.936448
Extrapolated:  -266.660552

Fermi level: -2.31702

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.55907    0.22960
  0   295     -2.52605    0.22249
  0   296     -2.50147    0.21587
  0   297     -2.35430    0.14803

  1   294     -2.62102    0.23859
  1   295     -2.59771    0.23576
  1   296     -2.55553    0.22892
  1   297     -2.44194    0.19429



Forces in eV/Ang:
  0 Cu    0.00122    0.00134    0.04054
  1 Cu    0.00120   -0.00070    0.04644
  2 Cu   -0.00112   -0.00080    0.04055
  3 Cu    0.00191    0.00136    0.04491
  4 Cu    0.00956    0.00009   -0.00615
  5 Cu    0.00900    0.01894   -0.00800
  6 Cu    0.00542    0.00005   -0.01987
  7 Cu    0.00328    0.01446    0.00350
  8 Cu   -0.01703   -0.01172   -0.01123
  9 Cu   -0.00752   -0.00306   -0.02414
 10 Cu   -0.00187   -0.00336   -0.01307
 11 Cu    0.00488   -0.00423   -0.02425
 12 Cu   -0.01938   -0.01035    0.00995
 13 Cu    0.00701   -0.01618   -0.05867
 14 Cu   -0.00636   -0.01070   -0.03831
 15 Cu   -0.01347   -0.01680   -0.06215
 16 Cu   -0.00001    0.00143    0.04329
 17 Cu    0.00202    0.00173    0.03658
 18 Cu   -0.00048    0.00206    0.04096
 19 Cu   -0.00008    0.00185    0.04116
 20 Cu    0.00385    0.00001   -0.01673
 21 Cu    0.00571    0.01050   -0.00941
 22 Cu   -0.00152    0.01326   -0.01824
 23 Cu   -0.00136    0.03334   -0.05076
 24 Cu    0.00105    0.01108    0.00596
 25 Cu    0.00178    0.00056   -0.00046
 26 Cu   -0.00319   -0.00441    0.00593
 27 Cu   -0.00039   -0.00908    0.02223
 28 Cu    0.00052   -0.00155    0.02272
 29 Cu   -0.00969   -0.00373    0.00398
 30 Cu    0.00105    0.00161    0.04396
 31 Cu   -0.00239   -0.00139    0.03976
 32 Cu    0.00511    0.02184    0.01330
 33 Cu    0.00180    0.00182   -0.03331
 34 Cu    0.01341   -0.01243   -0.01248
 35 Cu   -0.00047   -0.00423   -0.00049
 36 Cu    0.01244   -0.00631    0.01869
 37 Cu   -0.00348   -0.00292    0.02134
 38 Cu    0.00150    0.00424    0.04320
 39 Cu   -0.00111    0.00058    0.04374
 40 Cu    0.00163    0.00967   -0.02628
 41 Cu    0.01270    0.00049   -0.02343
 42 Cu    0.01138    0.00955   -0.02243
 43 Cu   -0.00294    0.00172    0.00011
 44 Cu   -0.00573    0.01000    0.00531
 45 Cu   -0.00300    0.01207    0.02528
 46 Cu    0.00557   -0.00194    0.01428
 47 Cu   -0.00751    0.00036    0.01963
 48 H    -0.05963    0.01512    0.02224
 49 H     0.05786    0.02139   -0.03048
 50 H    -0.06147    0.13282   -0.22277
 51 H    -0.09831   -0.10227   -0.18167
 52 H     0.06602    0.24705    1.14662
 53 H     0.05697   -0.00857   -0.01642
 54 H     0.04473   -0.00353    0.00912
 55 H    -0.09657    0.12877   -0.21365
 56 H     0.11935   -0.36060   -0.06934
 57 H     0.04171   -0.10149   -0.03664
 58 H     0.05629   -0.02608   -0.00370
 59 H     0.03438    0.02860    0.00447
 60 H     0.01825   -0.00049   -0.03926
 61 H     0.03139    0.05125   -0.03426
 62 H     0.01586    0.02685   -0.03544
 63 H     0.02907    0.03354   -0.12944
 64 H    -0.03305    0.02346   -0.03390
 65 O    -0.06979    0.00197   -0.00985
 66 O    -0.00307   -0.35715   -0.31029
 67 O     0.00895    0.02744    0.03502
 68 O    -0.11675    0.14968   -0.28521
 69 O    -0.11331    0.05292    0.03878
 70 O    -0.00844    0.05795    0.05827
 71 O     0.10690    0.00128   -0.06089
 72 O    -0.06040    0.02358    0.06988

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.178659    1.497889   14.203991    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453619    3.712614   14.193781    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742223    1.495380   14.208239    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.030370    3.712874   14.198818    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.322653    4.465480   16.304011    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.026979    2.250736   16.345288    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.745474    4.466188   16.272476    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.469308    2.252376   16.337232    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740664    5.939077   14.200566    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028059    8.168256   14.195574    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.310553    5.940742   14.202060    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.595017    8.172390   14.194743    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.604314    6.697154   16.295200    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.315015    8.926245   16.302180    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.032070    6.697643   16.293352    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304677    1.495517   14.206900    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595635    3.716002   14.194132    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172334    4.468073   16.288757    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.602036    2.241693   16.297699    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.171775    5.942693   14.194052    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457570    8.167725   14.190652    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745685    8.917866   16.288102    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.455776    6.695912   16.294738    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.178207    8.923651   16.283363    ( 0.0000,  0.0000,  0.0000)
  48 H      0.274535    1.238349   20.071152    ( 0.0000,  0.0000,  0.0000)
  49 H      7.157796    2.105363   19.048995    ( 0.0000,  0.0000,  0.0000)
  50 H      5.808591    2.189721   20.763703    ( 0.0000,  0.0000,  0.0000)
  51 H      2.860388    4.178451   19.648675    ( 0.0000,  0.0000,  0.0000)
  52 H      3.813955    3.748267   18.321350    ( 0.0000,  0.0000,  0.0000)
  53 H      0.683455    3.564524   20.073340    ( 0.0000,  0.0000,  0.0000)
  54 H      0.910752    4.701053   19.020658    ( 0.0000,  0.0000,  0.0000)
  55 H      4.436256    1.355870   20.670028    ( 0.0000,  0.0000,  0.0000)
  56 H      4.310358    3.166354   20.070678    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432828    5.889209   20.807886    ( 0.0000,  0.0000,  0.0000)
  58 H      6.720935    6.609309   20.957254    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813283    8.697172   20.047877    ( 0.0000,  0.0000,  0.0000)
  60 H      4.018820    8.772349   19.030811    ( 0.0000,  0.0000,  0.0000)
  61 H      0.622102    7.876909   20.421926    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982903    8.501578   18.970545    ( 0.0000,  0.0000,  0.0000)
  63 H      4.707893    5.632291   20.279055    ( 0.0000,  0.0000,  0.0000)
  64 H      4.577896    7.180942   20.553084    ( 0.0000,  0.0000,  0.0000)
  65 O      7.441116    2.112244   20.004369    ( 0.0000,  0.0000,  0.0000)
  66 O      3.840338    4.017610   19.361220    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107654    8.701745   19.937223    ( 0.0000,  0.0000,  0.0000)
  68 O      4.802910    2.289384   20.867178    ( 0.0000,  0.0000,  0.0000)
  69 O      0.009489    6.750355   21.079053    ( 0.0000,  0.0000,  0.0000)
  70 O      3.835509    8.740430   20.008598    ( 0.0000,  0.0000,  0.0000)
  71 O      1.184284    4.443124   19.944928    ( 0.0000,  0.0000,  0.0000)
  72 O      5.068743    6.357636   20.843224    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:42:43  -5.23   +inf  -266.661925    3             
iter:   2  16:43:46  -5.23  -3.54  -266.661655    3             
iter:   3  16:44:49  -6.02  -3.67  -266.660351    2             
iter:   4  16:45:52  -6.24  -4.12  -266.660303    3             
iter:   5  16:46:55  -6.43  -4.41  -266.660418    3             
iter:   6  16:47:59  -7.05  -4.32  -266.660363    2             
iter:   7  16:49:02  -6.63  -4.57  -266.660286    2             
iter:   8  16:50:05  -7.60  -4.83  -266.660272    2             

Converged after 8 iterations.

Dipole moment: (31.391774, 25.505915, 0.007111) |e|*Ang

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

Kinetic:       -620.770747
Potential:     +465.364199
External:        +0.000000
XC:            -121.908349
Entropy (-ST):   -0.551891
Local:          +10.930572
--------------------------
Free energy:   -266.936217
Extrapolated:  -266.660272

Fermi level: -2.31754

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.55984    0.22964
  0   295     -2.52667    0.22251
  0   296     -2.50204    0.21589
  0   297     -2.35495    0.14811

  1   294     -2.62165    0.23860
  1   295     -2.59813    0.23575
  1   296     -2.55611    0.22893
  1   297     -2.44244    0.19428



Forces in eV/Ang:
  0 Cu    0.00114    0.00096    0.04063
  1 Cu    0.00124   -0.00010    0.04609
  2 Cu   -0.00123   -0.00144    0.04106
  3 Cu    0.00186    0.00190    0.04439
  4 Cu    0.00983   -0.00067   -0.00951
  5 Cu    0.00853    0.01842   -0.00949
  6 Cu    0.00605   -0.00005   -0.02216
  7 Cu    0.00374    0.01410    0.00237
  8 Cu   -0.01674   -0.01197   -0.01255
  9 Cu   -0.00589   -0.00257   -0.02007
 10 Cu   -0.00155   -0.00310   -0.01297
 11 Cu    0.00361   -0.00362   -0.02042
 12 Cu   -0.02053   -0.01146    0.00560
 13 Cu    0.00813   -0.01652   -0.06408
 14 Cu   -0.00602   -0.00967   -0.04060
 15 Cu   -0.01419   -0.01714   -0.06653
 16 Cu    0.00029    0.00218    0.04283
 17 Cu    0.00210    0.00088    0.03726
 18 Cu   -0.00047    0.00248    0.03963
 19 Cu    0.00035    0.00107    0.04085
 20 Cu    0.00507   -0.00030   -0.01790
 21 Cu    0.00732    0.01136   -0.01300
 22 Cu   -0.00171    0.01447   -0.02026
 23 Cu   -0.00112    0.03042   -0.04641
 24 Cu    0.00176    0.01087    0.00429
 25 Cu    0.00272    0.00059   -0.00137
 26 Cu   -0.00305   -0.00484    0.00348
 27 Cu   -0.00011   -0.01094    0.01590
 28 Cu    0.00033   -0.00104    0.01660
 29 Cu   -0.01115   -0.00696   -0.00019
 30 Cu    0.00124    0.00105    0.04453
 31 Cu   -0.00237   -0.00060    0.03965
 32 Cu    0.00506    0.02074    0.01237
 33 Cu    0.00095    0.00164   -0.03596
 34 Cu    0.01335   -0.01253   -0.01413
 35 Cu   -0.00074   -0.00378   -0.00123
 36 Cu    0.01373   -0.00752    0.01337
 37 Cu   -0.00303   -0.00154    0.01536
 38 Cu    0.00118    0.00500    0.04260
 39 Cu   -0.00159   -0.00017    0.04344
 40 Cu    0.00030    0.00948   -0.02765
 41 Cu    0.01271    0.00142   -0.02577
 42 Cu    0.00992    0.01056   -0.02630
 43 Cu   -0.00388    0.00192   -0.00081
 44 Cu   -0.00602    0.00988    0.00385
 45 Cu   -0.00285    0.01297    0.02038
 46 Cu    0.00707   -0.00481    0.00994
 47 Cu   -0.00660    0.00076    0.01453
 48 H    -0.05770    0.01166    0.02288
 49 H     0.05312    0.02097   -0.04550
 50 H    -0.06876    0.13198   -0.22005
 51 H    -0.06841   -0.10717   -0.18734
 52 H     0.06660    0.24690    1.15100
 53 H     0.06103   -0.00013   -0.01717
 54 H     0.03722    0.00486   -0.01675
 55 H    -0.10045    0.11656   -0.21352
 56 H     0.11977   -0.36356   -0.07051
 57 H     0.00079   -0.01954   -0.01065
 58 H     0.01003   -0.02952   -0.00863
 59 H     0.01681    0.02677    0.00687
 60 H     0.01072   -0.00280   -0.00030
 61 H     0.02823    0.05151   -0.03190
 62 H     0.01934    0.03188   -0.00933
 63 H     0.04386    0.06342   -0.10517
 64 H    -0.02951    0.01934   -0.03064
 65 O    -0.06733    0.00899    0.00678
 66 O    -0.05834   -0.35232   -0.27544
 67 O     0.00575    0.02513    0.00551
 68 O    -0.09677    0.15196   -0.27548
 69 O    -0.01194   -0.03691    0.01804
 70 O     0.02025    0.05584    0.01394
 71 O     0.10482   -0.01806   -0.02560
 72 O    -0.08861    0.00046    0.04113

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.178613    1.497811   14.203976    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453424    3.712583   14.192962    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742183    1.495413   14.208050    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.030561    3.712819   14.198008    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.322617    4.465588   16.303745    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.026650    2.251314   16.345239    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.745382    4.465817   16.272919    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.469484    2.252945   16.337066    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740664    5.939566   14.199765    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028085    8.168518   14.195470    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.310514    5.940768   14.201992    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.594946    8.172359   14.194662    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.604302    6.697261   16.295248    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.314921    8.926484   16.302173    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.032048    6.697908   16.293090    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304636    1.495429   14.206897    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595604    3.715903   14.194072    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172285    4.468217   16.288495    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.601995    2.241663   16.297559    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.171776    5.942753   14.193981    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457428    8.167998   14.190514    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745598    8.918106   16.288007    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.455761    6.696214   16.294498    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.178150    8.923955   16.283309    ( 0.0000,  0.0000,  0.0000)
  48 H      0.274447    1.238368   20.071266    ( 0.0000,  0.0000,  0.0000)
  49 H      7.157586    2.105177   19.049421    ( 0.0000,  0.0000,  0.0000)
  50 H      5.808491    2.189714   20.763482    ( 0.0000,  0.0000,  0.0000)
  51 H      2.860115    4.178664   19.649702    ( 0.0000,  0.0000,  0.0000)
  52 H      3.814197    3.747030   18.321227    ( 0.0000,  0.0000,  0.0000)
  53 H      0.683852    3.564469   20.073201    ( 0.0000,  0.0000,  0.0000)
  54 H      0.910421    4.701261   19.020909    ( 0.0000,  0.0000,  0.0000)
  55 H      4.436455    1.356355   20.669400    ( 0.0000,  0.0000,  0.0000)
  56 H      4.309745    3.167627   20.070443    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433388    5.888276   20.807700    ( 0.0000,  0.0000,  0.0000)
  58 H      6.721491    6.609051   20.957158    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813573    8.697158   20.047951    ( 0.0000,  0.0000,  0.0000)
  60 H      4.018974    8.772285   19.030545    ( 0.0000,  0.0000,  0.0000)
  61 H      0.622092    7.876722   20.421871    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982874    8.501213   18.970304    ( 0.0000,  0.0000,  0.0000)
  63 H      4.707911    5.631865   20.279139    ( 0.0000,  0.0000,  0.0000)
  64 H      4.577747    7.180930   20.552876    ( 0.0000,  0.0000,  0.0000)
  65 O      7.441324    2.112280   20.004227    ( 0.0000,  0.0000,  0.0000)
  66 O      3.841026    4.016361   19.362319    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107612    8.701612   19.937545    ( 0.0000,  0.0000,  0.0000)
  68 O      4.802931    2.288895   20.867637    ( 0.0000,  0.0000,  0.0000)
  69 O      0.008533    6.751052   21.079312    ( 0.0000,  0.0000,  0.0000)
  70 O      3.835275    8.740030   20.009058    ( 0.0000,  0.0000,  0.0000)
  71 O      1.184281    4.443682   19.944530    ( 0.0000,  0.0000,  0.0000)
  72 O      5.069087    6.357954   20.843690    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:54:11  -4.96   +inf  -266.660522    3             
iter:   2  16:55:14  -5.83  -3.73  -266.659367    3             
iter:   3  16:56:17  -6.07  -4.01  -266.659215    3             
iter:   4  16:57:20  -6.35  -3.99  -266.658998    2             
iter:   5  16:58:23  -6.11  -4.25  -266.658975    2             
iter:   6  16:59:26  -6.86  -4.50  -266.658941    2             
iter:   7  17:00:30  -6.47  -4.56  -266.658965    2             
iter:   8  17:01:33  -7.62  -4.76  -266.658981    2             

Converged after 8 iterations.

Dipole moment: (31.464103, 25.489850, 0.002036) |e|*Ang

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

Kinetic:       -621.057727
Potential:     +465.609983
External:        +0.000000
XC:            -121.866862
Entropy (-ST):   -0.551770
Local:          +10.931510
--------------------------
Free energy:   -266.934866
Extrapolated:  -266.658981

Fermi level: -2.32099

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.56336    0.22965
  0   295     -2.53005    0.22250
  0   296     -2.50540    0.21586
  0   297     -2.35836    0.14809

  1   294     -2.62520    0.23861
  1   295     -2.60155    0.23574
  1   296     -2.55959    0.22894
  1   297     -2.44584    0.19426



Forces in eV/Ang:
  0 Cu    0.00128    0.00137    0.04063
  1 Cu    0.00105   -0.00079    0.04667
  2 Cu   -0.00089   -0.00062    0.04046
  3 Cu    0.00206    0.00135    0.04524
  4 Cu    0.00948   -0.00011   -0.00838
  5 Cu    0.00900    0.01972   -0.00863
  6 Cu    0.00620   -0.00031   -0.02063
  7 Cu    0.00314    0.01510    0.00307
  8 Cu   -0.01699   -0.01015   -0.01029
  9 Cu   -0.00382   -0.00032   -0.01562
 10 Cu   -0.00168   -0.00217   -0.01138
 11 Cu    0.00055   -0.00142   -0.01574
 12 Cu   -0.01995   -0.01015    0.00692
 13 Cu    0.01170   -0.02135   -0.06248
 14 Cu   -0.00575   -0.00431   -0.04153
 15 Cu   -0.01749   -0.02164   -0.06456
 16 Cu   -0.00038    0.00132    0.04381
 17 Cu    0.00197    0.00176    0.03680
 18 Cu   -0.00048    0.00218    0.04125
 19 Cu   -0.00048    0.00192    0.04114
 20 Cu    0.00336   -0.00048   -0.01650
 21 Cu    0.00584    0.01067   -0.01136
 22 Cu   -0.00138    0.01263   -0.01726
 23 Cu   -0.00164    0.02544   -0.03935
 24 Cu    0.00074    0.00943    0.00778
 25 Cu    0.00185    0.00005    0.00071
 26 Cu   -0.00277   -0.00423    0.00856
 27 Cu   -0.00025   -0.00752    0.01949
 28 Cu    0.00144   -0.00223    0.02125
 29 Cu   -0.01117   -0.00596    0.00270
 30 Cu    0.00075    0.00173    0.04383
 31 Cu   -0.00238   -0.00155    0.04008
 32 Cu    0.00513    0.02246    0.01364
 33 Cu    0.00116    0.00156   -0.03408
 34 Cu    0.01390   -0.01104   -0.01138
 35 Cu    0.00001   -0.00369   -0.00008
 36 Cu    0.01331   -0.00651    0.01454
 37 Cu   -0.00317   -0.00305    0.01777
 38 Cu    0.00187    0.00409    0.04384
 39 Cu   -0.00063    0.00062    0.04377
 40 Cu    0.00196    0.00915   -0.02603
 41 Cu    0.01262    0.00137   -0.02510
 42 Cu    0.01106    0.00971   -0.02423
 43 Cu   -0.00260    0.00085    0.00131
 44 Cu   -0.00489    0.00827    0.00746
 45 Cu   -0.00243    0.01106    0.02456
 46 Cu    0.00704   -0.00415    0.01232
 47 Cu   -0.00779   -0.00091    0.01975
 48 H    -0.05519    0.00766    0.02295
 49 H     0.04878    0.02023   -0.06060
 50 H    -0.07150    0.12860   -0.21533
 51 H    -0.03968   -0.11357   -0.19387
 52 H     0.06919    0.24896    1.16958
 53 H     0.06483    0.00782   -0.01820
 54 H     0.03089    0.01240   -0.03972
 55 H    -0.10466    0.09785   -0.21195
 56 H     0.11972   -0.37003   -0.06889
 57 H    -0.03577    0.05498    0.01332
 58 H    -0.03392   -0.03152   -0.01322
 59 H     0.00066    0.02525    0.00856
 60 H     0.00398   -0.00492    0.03289
 61 H     0.02399    0.05174   -0.02885
 62 H     0.02263    0.03728    0.01491
 63 H     0.05900    0.09168   -0.08081
 64 H    -0.02582    0.01637   -0.02716
 65 O    -0.06215    0.01478    0.01992
 66 O    -0.09967   -0.33098   -0.29984
 67 O     0.00375    0.02278   -0.02416
 68 O    -0.08141    0.16329   -0.27021
 69 O     0.07730   -0.11170   -0.00174
 70 O     0.04407    0.05678   -0.02669
 71 O     0.10936   -0.03441   -0.00176
 72 O    -0.11087   -0.02781    0.01192

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.178608    1.497808   14.203980    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453412    3.712588   14.192889    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742179    1.495421   14.208033    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.030570    3.712821   14.197935    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.322611    4.465603   16.303714    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.026621    2.251369   16.345238    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.745373    4.465778   16.272999    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.469493    2.252996   16.337051    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740663    5.939601   14.199703    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028086    8.168544   14.195466    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.310508    5.940769   14.201990    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.594939    8.172356   14.194665    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.604300    6.697281   16.295257    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.314913    8.926510   16.302178    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.032041    6.697935   16.293062    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304632    1.495424   14.206904    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595602    3.715892   14.194068    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172281    4.468235   16.288462    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.601991    2.241658   16.297543    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.171779    5.942757   14.193979    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457414    8.168025   14.190507    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745589    8.918130   16.288002    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.455762    6.696244   16.294472    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.178141    8.923986   16.283312    ( 0.0000,  0.0000,  0.0000)
  48 H      0.274443    1.238355   20.071281    ( 0.0000,  0.0000,  0.0000)
  49 H      7.157547    2.105154   19.049411    ( 0.0000,  0.0000,  0.0000)
  50 H      5.808464    2.189703   20.763465    ( 0.0000,  0.0000,  0.0000)
  51 H      2.860199    4.178657   19.649792    ( 0.0000,  0.0000,  0.0000)
  52 H      3.814243    3.746891   18.321229    ( 0.0000,  0.0000,  0.0000)
  53 H      0.683909    3.564492   20.073183    ( 0.0000,  0.0000,  0.0000)
  54 H      0.910363    4.701313   19.020854    ( 0.0000,  0.0000,  0.0000)
  55 H      4.436461    1.356351   20.669327    ( 0.0000,  0.0000,  0.0000)
  56 H      4.309669    3.167751   20.070410    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433309    5.888455   20.807770    ( 0.0000,  0.0000,  0.0000)
  58 H      6.721388    6.609013   20.957130    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813538    8.697152   20.047967    ( 0.0000,  0.0000,  0.0000)
  60 H      4.018963    8.772270   19.030657    ( 0.0000,  0.0000,  0.0000)
  61 H      0.622076    7.876703   20.421876    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982884    8.501194   18.970375    ( 0.0000,  0.0000,  0.0000)
  63 H      4.707965    5.631916   20.279232    ( 0.0000,  0.0000,  0.0000)
  64 H      4.577749    7.180907   20.552868    ( 0.0000,  0.0000,  0.0000)
  65 O      7.441361    2.112307   20.004263    ( 0.0000,  0.0000,  0.0000)
  66 O      3.840936    4.016282   19.362421    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107598    8.701589   19.937464    ( 0.0000,  0.0000,  0.0000)
  68 O      4.802999    2.288866   20.867735    ( 0.0000,  0.0000,  0.0000)
  69 O      0.008771    6.750836   21.079266    ( 0.0000,  0.0000,  0.0000)
  70 O      3.835351    8.739987   20.008941    ( 0.0000,  0.0000,  0.0000)
  71 O      1.184285    4.443682   19.944585    ( 0.0000,  0.0000,  0.0000)
  72 O      5.069030    6.357907   20.843634    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:06:21  -5.22   +inf  -266.659646    3             
iter:   2  17:07:24  -6.05  -4.03  -266.659297    2             
iter:   3  17:08:27  -6.58  -4.15  -266.659022    2             
iter:   4  17:09:30  -6.13  -4.57  -266.658913    2             
iter:   5  17:10:33  -6.88  -4.85  -266.658908    2             
iter:   6  17:11:37  -7.63  -5.09  -266.658912    2             

Converged after 6 iterations.

Dipole moment: (31.448014, 25.488500, 0.001890) |e|*Ang

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

Kinetic:       -621.028370
Potential:     +465.582855
External:        +0.000000
XC:            -121.876971
Entropy (-ST):   -0.551795
Local:          +10.939473
--------------------------
Free energy:   -266.934809
Extrapolated:  -266.658912

Fermi level: -2.32140

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.56380    0.22966
  0   295     -2.53046    0.22250
  0   296     -2.50580    0.21586
  0   297     -2.35879    0.14810

  1   294     -2.62564    0.23861
  1   295     -2.60200    0.23575
  1   296     -2.56001    0.22894
  1   297     -2.44612    0.19420



Forces in eV/Ang:
  0 Cu    0.00128    0.00095    0.04004
  1 Cu    0.00159   -0.00094    0.04610
  2 Cu   -0.00153   -0.00124    0.04007
  3 Cu    0.00158    0.00116    0.04454
  4 Cu    0.00968   -0.00019   -0.00916
  5 Cu    0.00854    0.01902   -0.00938
  6 Cu    0.00650   -0.00029   -0.02167
  7 Cu    0.00369    0.01446    0.00234
  8 Cu   -0.01677   -0.01021   -0.01144
  9 Cu   -0.00391   -0.00022   -0.01570
 10 Cu   -0.00164   -0.00200   -0.01180
 11 Cu    0.00083   -0.00128   -0.01593
 12 Cu   -0.02026   -0.01028    0.00817
 13 Cu    0.01069   -0.01924   -0.06124
 14 Cu   -0.00567   -0.00458   -0.04383
 15 Cu   -0.01646   -0.01970   -0.06424
 16 Cu    0.00024    0.00186    0.04293
 17 Cu    0.00197    0.00191    0.03631
 18 Cu   -0.00043    0.00257    0.04056
 19 Cu    0.00027    0.00206    0.04069
 20 Cu    0.00394   -0.00043   -0.01745
 21 Cu    0.00656    0.01132   -0.01224
 22 Cu   -0.00158    0.01344   -0.01831
 23 Cu   -0.00147    0.02624   -0.03999
 24 Cu    0.00075    0.00913    0.00650
 25 Cu    0.00210    0.00028    0.00004
 26 Cu   -0.00294   -0.00497    0.00676
 27 Cu   -0.00017   -0.00959    0.01859
 28 Cu    0.00064   -0.00211    0.02003
 29 Cu   -0.01139   -0.00718    0.00082
 30 Cu    0.00140    0.00116    0.04347
 31 Cu   -0.00244   -0.00168    0.03931
 32 Cu    0.00502    0.02155    0.01259
 33 Cu    0.00066    0.00153   -0.03519
 34 Cu    0.01349   -0.01103   -0.01271
 35 Cu   -0.00025   -0.00301   -0.00066
 36 Cu    0.01342   -0.00625    0.01640
 37 Cu   -0.00340   -0.00097    0.01958
 38 Cu    0.00120    0.00466    0.04282
 39 Cu   -0.00139    0.00078    0.04330
 40 Cu    0.00125    0.00925   -0.02708
 41 Cu    0.01272    0.00156   -0.02569
 42 Cu    0.01053    0.01044   -0.02526
 43 Cu   -0.00305    0.00119    0.00066
 44 Cu   -0.00491    0.00805    0.00622
 45 Cu   -0.00262    0.01187    0.02190
 46 Cu    0.00710   -0.00545    0.01082
 47 Cu   -0.00701   -0.00088    0.01730
 48 H    -0.05513    0.00808    0.02210
 49 H     0.05052    0.02083   -0.05853
 50 H    -0.06884    0.12803   -0.21494
 51 H    -0.04376   -0.11406   -0.19460
 52 H     0.06877    0.25057    1.17088
 53 H     0.06372    0.00702   -0.01835
 54 H     0.03316    0.00939   -0.03492
 55 H    -0.10387    0.09777   -0.21058
 56 H     0.11981   -0.37184   -0.06874
 57 H    -0.02767    0.03984    0.00858
 58 H    -0.02545   -0.03059   -0.01251
 59 H     0.00375    0.02585    0.00731
 60 H     0.00578   -0.00415    0.02362
 61 H     0.02379    0.05169   -0.02914
 62 H     0.02171    0.03720    0.00893
 63 H     0.05606    0.08520   -0.08638
 64 H    -0.02609    0.01746   -0.02744
 65 O    -0.06286    0.01350    0.01822
 66 O    -0.10280   -0.32910   -0.31021
 67 O     0.00364    0.02419   -0.02108
 68 O    -0.08649    0.17009   -0.27523
 69 O     0.06888   -0.10487   -0.00026
 70 O     0.04316    0.05912   -0.02148
 71 O     0.10740   -0.03829   -0.00695
 72 O    -0.10550   -0.02302    0.01488

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.178598    1.497800   14.203985    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453387    3.712599   14.192741    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742170    1.495436   14.207999    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.030589    3.712826   14.197788    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.322598    4.465634   16.303653    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.026560    2.251488   16.345241    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.745355    4.465698   16.273158    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.469515    2.253105   16.337023    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740660    5.939674   14.199576    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028088    8.168595   14.195455    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.310496    5.940772   14.201984    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.594924    8.172349   14.194664    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.604296    6.697315   16.295273    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.314893    8.926563   16.302185    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.032026    6.697986   16.292999    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304623    1.495412   14.206914    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595597    3.715872   14.194058    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172271    4.468274   16.288399    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.601981    2.241653   16.297517    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.171783    5.942766   14.193971    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457386    8.168079   14.190489    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745571    8.918181   16.287983    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.455766    6.696301   16.294412    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.178126    8.924050   16.283311    ( 0.0000,  0.0000,  0.0000)
  48 H      0.274437    1.238330   20.071308    ( 0.0000,  0.0000,  0.0000)
  49 H      7.157472    2.105110   19.049396    ( 0.0000,  0.0000,  0.0000)
  50 H      5.808416    2.189680   20.763433    ( 0.0000,  0.0000,  0.0000)
  51 H      2.860359    4.178643   19.649974    ( 0.0000,  0.0000,  0.0000)
  52 H      3.814335    3.746611   18.321222    ( 0.0000,  0.0000,  0.0000)
  53 H      0.684022    3.564537   20.073145    ( 0.0000,  0.0000,  0.0000)
  54 H      0.910252    4.701407   19.020754    ( 0.0000,  0.0000,  0.0000)
  55 H      4.436477    1.356340   20.669183    ( 0.0000,  0.0000,  0.0000)
  56 H      4.309515    3.168001   20.070343    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433174    5.888773   20.807898    ( 0.0000,  0.0000,  0.0000)
  58 H      6.721204    6.608940   20.957076    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813479    8.697141   20.047996    ( 0.0000,  0.0000,  0.0000)
  60 H      4.018947    8.772242   19.030853    ( 0.0000,  0.0000,  0.0000)
  61 H      0.622043    7.876662   20.421885    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982903    8.501156   18.970499    ( 0.0000,  0.0000,  0.0000)
  63 H      4.708066    5.632000   20.279407    ( 0.0000,  0.0000,  0.0000)
  64 H      4.577752    7.180866   20.552852    ( 0.0000,  0.0000,  0.0000)
  65 O      7.441436    2.112358   20.004331    ( 0.0000,  0.0000,  0.0000)
  66 O      3.840746    4.016131   19.362600    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107569    8.701545   19.937311    ( 0.0000,  0.0000,  0.0000)
  68 O      4.803123    2.288826   20.867922    ( 0.0000,  0.0000,  0.0000)
  69 O      0.009229    6.750421   21.079175    ( 0.0000,  0.0000,  0.0000)
  70 O      3.835501    8.739906   20.008720    ( 0.0000,  0.0000,  0.0000)
  71 O      1.184286    4.443671   19.944682    ( 0.0000,  0.0000,  0.0000)
  72 O      5.068932    6.357824   20.843531    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:15:39  -5.69   +inf  -266.659264    2             
iter:   2  17:16:42  -6.03  -3.99  -266.658923    2             
iter:   3  17:17:45  -6.79  -4.04  -266.658802    2             
iter:   4  17:18:48  -6.08  -4.57  -266.658764    2             
iter:   5  17:19:51  -7.35  -4.72  -266.658739    2             
iter:   6  17:20:54  -7.38  -4.86  -266.658741    2             
iter:   7  17:21:57  -8.04  -5.05  -266.658737    2             

Converged after 7 iterations.

Dipole moment: (31.417585, 25.485791, 0.001619) |e|*Ang

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

Kinetic:       -620.949320
Potential:     +465.519904
External:        +0.000000
XC:            -121.893880
Entropy (-ST):   -0.551798
Local:          +10.940458
--------------------------
Free energy:   -266.934636
Extrapolated:  -266.658737

Fermi level: -2.32131

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.56374    0.22967
  0   295     -2.53037    0.22250
  0   296     -2.50570    0.21585
  0   297     -2.35871    0.14811

  1   294     -2.62558    0.23862
  1   295     -2.60189    0.23575
  1   296     -2.55992    0.22894
  1   297     -2.44611    0.19424



Forces in eV/Ang:
  0 Cu    0.00116    0.00106    0.04137
  1 Cu    0.00116   -0.00028    0.04705
  2 Cu   -0.00117   -0.00131    0.04182
  3 Cu    0.00196    0.00176    0.04542
  4 Cu    0.00978   -0.00065   -0.01028
  5 Cu    0.00848    0.01883   -0.00930
  6 Cu    0.00663   -0.00039   -0.02229
  7 Cu    0.00372    0.01438    0.00257
  8 Cu   -0.01661   -0.01082   -0.01175
  9 Cu   -0.00334   -0.00009   -0.01368
 10 Cu   -0.00154   -0.00225   -0.01135
 11 Cu    0.00041   -0.00114   -0.01401
 12 Cu   -0.02115   -0.01029    0.00926
 13 Cu    0.01049   -0.01888   -0.06053
 14 Cu   -0.00553   -0.00348   -0.04319
 15 Cu   -0.01623   -0.01941   -0.06333
 16 Cu    0.00007    0.00204    0.04389
 17 Cu    0.00208    0.00114    0.03809
 18 Cu   -0.00048    0.00244    0.04088
 19 Cu    0.00016    0.00127    0.04183
 20 Cu    0.00457   -0.00054   -0.01692
 21 Cu    0.00726    0.01159   -0.01329
 22 Cu   -0.00164    0.01401   -0.01873
 23 Cu   -0.00141    0.02578   -0.03788
 24 Cu    0.00105    0.00905    0.00635
 25 Cu    0.00254    0.00086    0.00001
 26 Cu   -0.00287   -0.00512    0.00607
 27 Cu   -0.00020   -0.01029    0.01826
 28 Cu    0.00034   -0.00216    0.01973
 29 Cu   -0.01211   -0.00836    0.00158
 30 Cu    0.00116    0.00115    0.04524
 31 Cu   -0.00238   -0.00086    0.04060
 32 Cu    0.00503    0.02103    0.01327
 33 Cu    0.00044    0.00140   -0.03598
 34 Cu    0.01327   -0.01145   -0.01300
 35 Cu   -0.00043   -0.00266   -0.00052
 36 Cu    0.01427   -0.00627    0.01770
 37 Cu   -0.00340   -0.00035    0.02044
 38 Cu    0.00142    0.00486    0.04368
 39 Cu   -0.00138    0.00001    0.04439
 40 Cu    0.00066    0.00921   -0.02668
 41 Cu    0.01265    0.00204   -0.02598
 42 Cu    0.00988    0.01081   -0.02651
 43 Cu   -0.00357    0.00188    0.00074
 44 Cu   -0.00520    0.00798    0.00617
 45 Cu   -0.00270    0.01217    0.02171
 46 Cu    0.00780   -0.00650    0.01158
 47 Cu   -0.00656   -0.00099    0.01697
 48 H    -0.05566    0.00955    0.02188
 49 H     0.05212    0.02107   -0.05342
 50 H    -0.06424    0.12718   -0.21474
 51 H    -0.05355   -0.11324   -0.19292
 52 H     0.06755    0.25161    1.17311
 53 H     0.06209    0.00407   -0.01795
 54 H     0.03611    0.00663   -0.02562
 55 H    -0.10176    0.10057   -0.20917
 56 H     0.11953   -0.37180   -0.06830
 57 H    -0.01163    0.00734   -0.00170
 58 H    -0.00633   -0.02902   -0.01009
 59 H     0.01071    0.02607    0.00632
 60 H     0.00891   -0.00363    0.00606
 61 H     0.02560    0.05181   -0.03010
 62 H     0.02025    0.03488   -0.00212
 63 H     0.05039    0.07388   -0.09551
 64 H    -0.02716    0.01890   -0.02850
 65 O    -0.06425    0.01142    0.01255
 66 O    -0.08969   -0.33025   -0.31653
 67 O     0.00477    0.02451   -0.00768
 68 O    -0.09303    0.16626   -0.27713
 69 O     0.02735   -0.07043    0.00842
 70 O     0.03105    0.05800   -0.00125
 71 O     0.10682   -0.03275   -0.01810
 72 O    -0.09636   -0.01167    0.02578

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.178585    1.497786   14.203990    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453350    3.712616   14.192515    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742155    1.495460   14.207945    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.030616    3.712835   14.197562    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.322574    4.465682   16.303562    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.026460    2.251682   16.345254    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.745327    4.465572   16.273420    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.469552    2.253282   16.336982    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740657    5.939788   14.199384    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028092    8.168677   14.195435    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.310479    5.940780   14.201972    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.594901    8.172334   14.194658    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.604291    6.697363   16.295295    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.314859    8.926648   16.302194    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031999    6.698059   16.292900    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304605    1.495393   14.206928    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595587    3.715844   14.194042    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172259    4.468334   16.288307    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.601965    2.241651   16.297481    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.171787    5.942784   14.193959    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457341    8.168163   14.190459    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745541    8.918265   16.287948    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.455774    6.696385   16.294318    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.178106    8.924151   16.283303    ( 0.0000,  0.0000,  0.0000)
  48 H      0.274424    1.238298   20.071349    ( 0.0000,  0.0000,  0.0000)
  49 H      7.157362    2.105042   19.049394    ( 0.0000,  0.0000,  0.0000)
  50 H      5.808362    2.189638   20.763382    ( 0.0000,  0.0000,  0.0000)
  51 H      2.860571    4.178621   19.650268    ( 0.0000,  0.0000,  0.0000)
  52 H      3.814479    3.746172   18.321201    ( 0.0000,  0.0000,  0.0000)
  53 H      0.684191    3.564596   20.073088    ( 0.0000,  0.0000,  0.0000)
  54 H      0.910090    4.701543   19.020638    ( 0.0000,  0.0000,  0.0000)
  55 H      4.436512    1.356334   20.668962    ( 0.0000,  0.0000,  0.0000)
  56 H      4.309267    3.168394   20.070237    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433033    5.889132   20.808055    ( 0.0000,  0.0000,  0.0000)
  58 H      6.720998    6.608831   20.957000    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813418    8.697126   20.048036    ( 0.0000,  0.0000,  0.0000)
  60 H      4.018937    8.772202   19.031076    ( 0.0000,  0.0000,  0.0000)
  61 H      0.621998    7.876599   20.421896    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982925    8.501085   18.970644    ( 0.0000,  0.0000,  0.0000)
  63 H      4.708202    5.632084   20.279642    ( 0.0000,  0.0000,  0.0000)
  64 H      4.577748    7.180812   20.552821    ( 0.0000,  0.0000,  0.0000)
  65 O      7.441549    2.112429   20.004414    ( 0.0000,  0.0000,  0.0000)
  66 O      3.840492    4.015894   19.362847    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107528    8.701481   19.937126    ( 0.0000,  0.0000,  0.0000)
  68 O      4.803287    2.288756   20.868211    ( 0.0000,  0.0000,  0.0000)
  69 O      0.009787    6.749900   21.079066    ( 0.0000,  0.0000,  0.0000)
  70 O      3.835686    8.739778   20.008460    ( 0.0000,  0.0000,  0.0000)
  71 O      1.184281    4.443668   19.944788    ( 0.0000,  0.0000,  0.0000)
  72 O      5.068821    6.357730   20.843410    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:25:01  -6.01   +inf  -266.658446    3             
iter:   2  17:26:04  -7.37  -4.39  -266.658400    2             
iter:   3  17:27:07  -6.34  -4.49  -266.658336    2             
iter:   4  17:28:10  -7.37  -4.63  -266.658332    2             
iter:   5  17:29:13  -7.64  -4.80  -266.658312    2             

Converged after 5 iterations.

Dipole moment: (31.381833, 25.480684, 0.001731) |e|*Ang

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

Kinetic:       -620.808953
Potential:     +465.402007
External:        +0.000000
XC:            -121.919455
Entropy (-ST):   -0.551820
Local:          +10.943999
--------------------------
Free energy:   -266.934222
Extrapolated:  -266.658312

Fermi level: -2.32161

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.56414    0.22968
  0   295     -2.53071    0.22251
  0   296     -2.50603    0.21586
  0   297     -2.35906    0.14814

  1   294     -2.62593    0.23862
  1   295     -2.60213    0.23574
  1   296     -2.56023    0.22894
  1   297     -2.44631    0.19420



Forces in eV/Ang:
  0 Cu    0.00114    0.00136    0.04055
  1 Cu    0.00113   -0.00045    0.04619
  2 Cu   -0.00116   -0.00108    0.04120
  3 Cu    0.00197    0.00157    0.04452
  4 Cu    0.00982   -0.00108   -0.01152
  5 Cu    0.00835    0.01897   -0.01024
  6 Cu    0.00679   -0.00085   -0.02335
  7 Cu    0.00384    0.01454    0.00171
  8 Cu   -0.01663   -0.01047   -0.01278
  9 Cu   -0.00283   -0.00001   -0.01246
 10 Cu   -0.00141   -0.00208   -0.01213
 11 Cu   -0.00009   -0.00101   -0.01274
 12 Cu   -0.02139   -0.01092    0.00653
 13 Cu    0.01130   -0.01920   -0.06393
 14 Cu   -0.00535   -0.00221   -0.04882
 15 Cu   -0.01662   -0.01950   -0.06641
 16 Cu    0.00010    0.00182    0.04299
 17 Cu    0.00210    0.00124    0.03753
 18 Cu   -0.00049    0.00214    0.03984
 19 Cu    0.00020    0.00137    0.04097
 20 Cu    0.00468   -0.00019   -0.01752
 21 Cu    0.00746    0.01161   -0.01436
 22 Cu   -0.00166    0.01402   -0.01948
 23 Cu   -0.00140    0.02460   -0.03660
 24 Cu    0.00104    0.00870    0.00543
 25 Cu    0.00267    0.00090   -0.00071
 26 Cu   -0.00284   -0.00478    0.00495
 27 Cu   -0.00027   -0.01093    0.01435
 28 Cu    0.00050   -0.00202    0.01595
 29 Cu   -0.01217   -0.00944   -0.00180
 30 Cu    0.00117    0.00140    0.04465
 31 Cu   -0.00236   -0.00097    0.03979
 32 Cu    0.00502    0.02097    0.01270
 33 Cu    0.00025    0.00095   -0.03713
 34 Cu    0.01329   -0.01112   -0.01409
 35 Cu   -0.00047   -0.00256   -0.00116
 36 Cu    0.01452   -0.00689    0.01497
 37 Cu   -0.00357    0.00046    0.01744
 38 Cu    0.00140    0.00464    0.04275
 39 Cu   -0.00144    0.00012    0.04357
 40 Cu    0.00049    0.00956   -0.02733
 41 Cu    0.01264    0.00264   -0.02687
 42 Cu    0.00970    0.01086   -0.02764
 43 Cu   -0.00370    0.00189   -0.00010
 44 Cu   -0.00498    0.00758    0.00524
 45 Cu   -0.00242    0.01234    0.01774
 46 Cu    0.00792   -0.00772    0.00816
 47 Cu   -0.00673   -0.00103    0.01307
 48 H    -0.05597    0.01078    0.02193
 49 H     0.05376    0.02117   -0.04732
 50 H    -0.05924    0.12613   -0.21384
 51 H    -0.06554   -0.11229   -0.18961
 52 H     0.06580    0.25192    1.17656
 53 H     0.06023    0.00032   -0.01680
 54 H     0.03905    0.00375   -0.01436
 55 H    -0.09875    0.10389   -0.20740
 56 H     0.11837   -0.37075   -0.06796
 57 H     0.00765   -0.03012   -0.01298
 58 H     0.01624   -0.02865   -0.00767
 59 H     0.01864    0.02602    0.00475
 60 H     0.01281   -0.00331   -0.01349
 61 H     0.02794    0.05105   -0.03143
 62 H     0.01863    0.03193   -0.01446
 63 H     0.04397    0.06097   -0.10525
 64 H    -0.02856    0.01996   -0.02997
 65 O    -0.06574    0.00903    0.00871
 66 O    -0.07628   -0.33674   -0.30922
 67 O     0.00591    0.02525    0.00182
 68 O    -0.09446    0.15853   -0.27627
 69 O    -0.00202   -0.04520    0.01466
 70 O     0.02266    0.05710    0.01336
 71 O     0.10585   -0.03090   -0.02566
 72 O    -0.08800   -0.00451    0.03394

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.178567    1.497766   14.203991    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453304    3.712643   14.192211    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742136    1.495495   14.207867    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.030650    3.712851   14.197259    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.322535    4.465747   16.303428    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.026321    2.251955   16.345263    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.745288    4.465397   16.273782    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.469602    2.253530   16.336917    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740653    5.939939   14.199128    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028098    8.168788   14.195401    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.310456    5.940793   14.201953    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.594868    8.172315   14.194641    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.604282    6.697424   16.295308    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.314811    8.926768   16.302188    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031958    6.698151   16.292746    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304580    1.495366   14.206941    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595572    3.715806   14.194018    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172245    4.468417   16.288172    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.601942    2.241656   16.297423    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.171790    5.942810   14.193938    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457279    8.168280   14.190413    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745500    8.918386   16.287879    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.455789    6.696492   16.294173    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.178078    8.924292   16.283274    ( 0.0000,  0.0000,  0.0000)
  48 H      0.274402    1.238262   20.071405    ( 0.0000,  0.0000,  0.0000)
  49 H      7.157222    2.104949   19.049431    ( 0.0000,  0.0000,  0.0000)
  50 H      5.808319    2.189574   20.763310    ( 0.0000,  0.0000,  0.0000)
  51 H      2.860790    4.178590   19.650693    ( 0.0000,  0.0000,  0.0000)
  52 H      3.814678    3.745563   18.321175    ( 0.0000,  0.0000,  0.0000)
  53 H      0.684414    3.564656   20.073013    ( 0.0000,  0.0000,  0.0000)
  54 H      0.909889    4.701710   19.020547    ( 0.0000,  0.0000,  0.0000)
  55 H      4.436577    1.356350   20.668661    ( 0.0000,  0.0000,  0.0000)
  56 H      4.308913    3.168942   20.070087    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432964    5.889381   20.808196    ( 0.0000,  0.0000,  0.0000)
  58 H      6.720860    6.608688   20.956911    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813391    8.697107   20.048080    ( 0.0000,  0.0000,  0.0000)
  60 H      4.018950    8.772149   19.031242    ( 0.0000,  0.0000,  0.0000)
  61 H      0.621948    7.876508   20.421904    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982945    8.500969   18.970755    ( 0.0000,  0.0000,  0.0000)
  63 H      4.708351    5.632118   20.279902    ( 0.0000,  0.0000,  0.0000)
  64 H      4.577729    7.180755   20.552765    ( 0.0000,  0.0000,  0.0000)
  65 O      7.441694    2.112510   20.004497    ( 0.0000,  0.0000,  0.0000)
  66 O      3.840225    4.015535   19.363194    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107479    8.701397   19.936950    ( 0.0000,  0.0000,  0.0000)
  68 O      4.803491    2.288621   20.868619    ( 0.0000,  0.0000,  0.0000)
  69 O      0.010332    6.749371   21.078961    ( 0.0000,  0.0000,  0.0000)
  70 O      3.835871    8.739595   20.008225    ( 0.0000,  0.0000,  0.0000)
  71 O      1.184264    4.443680   19.944878    ( 0.0000,  0.0000,  0.0000)
  72 O      5.068728    6.357645   20.843305    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:35:04  -5.31   +inf  -266.660502    3             
iter:   2  17:36:07  -5.05  -3.52  -266.659223    2             
iter:   3  17:37:10  -5.94  -3.61  -266.657735    2             
iter:   4  17:38:14  -6.10  -4.43  -266.657646    3             
iter:   5  17:39:17  -7.44  -4.70  -266.657616    2             

Converged after 5 iterations.

Dipole moment: (31.347528, 25.472954, 0.001227) |e|*Ang

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

Kinetic:       -620.647894
Potential:     +465.267642
External:        +0.000000
XC:            -121.945930
Entropy (-ST):   -0.551831
Local:          +10.944482
--------------------------
Free energy:   -266.933531
Extrapolated:  -266.657616

Fermi level: -2.32229

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.56490    0.22970
  0   295     -2.53140    0.22251
  0   296     -2.50669    0.21586
  0   297     -2.35977    0.14815

  1   294     -2.62667    0.23863
  1   295     -2.60279    0.23574
  1   296     -2.56091    0.22894
  1   297     -2.44690    0.19416



Forces in eV/Ang:
  0 Cu    0.00110    0.00150    0.03989
  1 Cu    0.00104   -0.00043    0.04549
  2 Cu   -0.00111   -0.00104    0.04073
  3 Cu    0.00205    0.00156    0.04376
  4 Cu    0.00988   -0.00134   -0.01258
  5 Cu    0.00827    0.01912   -0.01086
  6 Cu    0.00692   -0.00112   -0.02408
  7 Cu    0.00392    0.01471    0.00117
  8 Cu   -0.01659   -0.01015   -0.01403
  9 Cu   -0.00228    0.00015   -0.01129
 10 Cu   -0.00132   -0.00198   -0.01288
 11 Cu   -0.00068   -0.00079   -0.01158
 12 Cu   -0.02177   -0.01073    0.00639
 13 Cu    0.01172   -0.02038   -0.06441
 14 Cu   -0.00514    0.00005   -0.05150
 15 Cu   -0.01681   -0.02065   -0.06648
 16 Cu    0.00010    0.00181    0.04225
 17 Cu    0.00212    0.00121    0.03703
 18 Cu   -0.00051    0.00199    0.03892
 19 Cu    0.00022    0.00131    0.04023
 20 Cu    0.00478   -0.00008   -0.01783
 21 Cu    0.00768    0.01169   -0.01534
 22 Cu   -0.00168    0.01404   -0.01986
 23 Cu   -0.00140    0.02328   -0.03521
 24 Cu    0.00098    0.00815    0.00446
 25 Cu    0.00304    0.00108   -0.00182
 26 Cu   -0.00276   -0.00458    0.00407
 27 Cu   -0.00026   -0.01092    0.01388
 28 Cu    0.00032   -0.00284    0.01545
 29 Cu   -0.01247   -0.00984   -0.00103
 30 Cu    0.00116    0.00146    0.04422
 31 Cu   -0.00235   -0.00092    0.03919
 32 Cu    0.00499    0.02088    0.01247
 33 Cu    0.00007    0.00069   -0.03792
 34 Cu    0.01331   -0.01075   -0.01538
 35 Cu   -0.00047   -0.00223   -0.00235
 36 Cu    0.01492   -0.00678    0.01475
 37 Cu   -0.00357    0.00083    0.01650
 38 Cu    0.00142    0.00462    0.04194
 39 Cu   -0.00150    0.00007    0.04283
 40 Cu    0.00033    0.00969   -0.02771
 41 Cu    0.01262    0.00310   -0.02756
 42 Cu    0.00949    0.01100   -0.02867
 43 Cu   -0.00406    0.00201   -0.00118
 44 Cu   -0.00473    0.00703    0.00438
 45 Cu   -0.00239    0.01203    0.01804
 46 Cu    0.00815   -0.00803    0.00904
 47 Cu   -0.00632   -0.00203    0.01292
 48 H    -0.05611    0.01178    0.02202
 49 H     0.05520    0.02121   -0.04187
 50 H    -0.05344    0.12450   -0.21255
 51 H    -0.07726   -0.11180   -0.18678
 52 H     0.06388    0.25286    1.18219
 53 H     0.05775   -0.00430   -0.01567
 54 H     0.04194    0.00120   -0.00408
 55 H    -0.09584    0.10609   -0.20495
 56 H     0.11684   -0.36919   -0.06799
 57 H     0.02477   -0.06448   -0.02350
 58 H     0.03718   -0.02758   -0.00496
 59 H     0.02593    0.02584    0.00369
 60 H     0.01568   -0.00323   -0.03002
 61 H     0.03035    0.05085   -0.03250
 62 H     0.01726    0.02926   -0.02510
 63 H     0.03817    0.04933   -0.11394
 64 H    -0.02941    0.02052   -0.03091
 65 O    -0.06762    0.00618    0.00326
 66 O    -0.05760   -0.34469   -0.30487
 67 O     0.00729    0.02592    0.01453
 68 O    -0.09706    0.14839   -0.27485
 69 O    -0.04150   -0.01077    0.02369
 70 O     0.01081    0.05582    0.03225
 71 O     0.10502   -0.02567   -0.03528
 72 O    -0.07874    0.00487    0.04537

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.178566    1.497766   14.203990    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453302    3.712645   14.192197    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742135    1.495497   14.207862    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.030651    3.712852   14.197245    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.322532    4.465750   16.303420    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.026313    2.251970   16.345263    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.745287    4.465387   16.273803    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.469604    2.253543   16.336913    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740653    5.939945   14.199117    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028098    8.168794   14.195398    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.310455    5.940794   14.201951    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.594866    8.172314   14.194639    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.604281    6.697426   16.295306    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.314808    8.926774   16.302186    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031955    6.698155   16.292737    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304578    1.495365   14.206941    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595571    3.715804   14.194015    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172245    4.468422   16.288164    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.601941    2.241658   16.297418    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.171790    5.942812   14.193936    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457275    8.168286   14.190409    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745498    8.918393   16.287873    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.455791    6.696496   16.294164    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.178077    8.924300   16.283270    ( 0.0000,  0.0000,  0.0000)
  48 H      0.274399    1.238262   20.071408    ( 0.0000,  0.0000,  0.0000)
  49 H      7.157217    2.104944   19.049440    ( 0.0000,  0.0000,  0.0000)
  50 H      5.808324    2.189569   20.763305    ( 0.0000,  0.0000,  0.0000)
  51 H      2.860787    4.178587   19.650719    ( 0.0000,  0.0000,  0.0000)
  52 H      3.814688    3.745531   18.321176    ( 0.0000,  0.0000,  0.0000)
  53 H      0.684423    3.564653   20.073010    ( 0.0000,  0.0000,  0.0000)
  54 H      0.909882    4.701715   19.020556    ( 0.0000,  0.0000,  0.0000)
  55 H      4.436585    1.356356   20.668645    ( 0.0000,  0.0000,  0.0000)
  56 H      4.308891    3.168972   20.070078    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432984    5.889346   20.808189    ( 0.0000,  0.0000,  0.0000)
  58 H      6.720882    6.608681   20.956910    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813401    8.697107   20.048081    ( 0.0000,  0.0000,  0.0000)
  60 H      4.018955    8.772147   19.031225    ( 0.0000,  0.0000,  0.0000)
  61 H      0.621948    7.876503   20.421902    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982944    8.500959   18.970745    ( 0.0000,  0.0000,  0.0000)
  63 H      4.708351    5.632105   20.279904    ( 0.0000,  0.0000,  0.0000)
  64 H      4.577725    7.180755   20.552760    ( 0.0000,  0.0000,  0.0000)
  65 O      7.441699    2.112511   20.004495    ( 0.0000,  0.0000,  0.0000)
  66 O      3.840232    4.015507   19.363216    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107478    8.701394   19.936957    ( 0.0000,  0.0000,  0.0000)
  68 O      4.803498    2.288602   20.868644    ( 0.0000,  0.0000,  0.0000)
  69 O      0.010313    6.749384   21.078966    ( 0.0000,  0.0000,  0.0000)
  70 O      3.835865    8.739584   20.008238    ( 0.0000,  0.0000,  0.0000)
  71 O      1.184262    4.443685   19.944871    ( 0.0000,  0.0000,  0.0000)
  72 O      5.068735    6.357650   20.843313    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:44:26  -4.99   +inf  -266.664352    2             
iter:   2  17:45:29  -4.65  -3.33  -266.661657    2             
iter:   3  17:46:32  -5.54  -3.44  -266.657719    2             
iter:   4  17:47:35  -6.32  -4.49  -266.657628    2             
iter:   5  17:48:38  -7.24  -4.69  -266.657600    2             
iter:   6  17:49:42  -8.01  -5.22  -266.657596    2             

Converged after 6 iterations.

Dipole moment: (31.347670, 25.473875, 0.000675) |e|*Ang

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

Kinetic:       -620.770891
Potential:     +465.383927
External:        +0.000000
XC:            -121.930857
Entropy (-ST):   -0.551792
Local:          +10.936121
--------------------------
Free energy:   -266.933491
Extrapolated:  -266.657596

Fermi level: -2.32200

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.56454    0.22969
  0   295     -2.53106    0.22250
  0   296     -2.50638    0.21585
  0   297     -2.35944    0.14813

  1   294     -2.62637    0.23863
  1   295     -2.60252    0.23574
  1   296     -2.56063    0.22894
  1   297     -2.44679    0.19423



Forces in eV/Ang:
  0 Cu    0.00117    0.00130    0.04148
  1 Cu    0.00111   -0.00041    0.04731
  2 Cu   -0.00112   -0.00101    0.04166
  3 Cu    0.00199    0.00163    0.04574
  4 Cu    0.00968   -0.00108   -0.01118
  5 Cu    0.00855    0.01937   -0.00942
  6 Cu    0.00695   -0.00095   -0.02270
  7 Cu    0.00356    0.01486    0.00241
  8 Cu   -0.01647   -0.00994   -0.01201
  9 Cu   -0.00233   -0.00009   -0.01172
 10 Cu   -0.00159   -0.00175   -0.01135
 11 Cu   -0.00097   -0.00112   -0.01201
 12 Cu   -0.02090   -0.01055    0.00877
 13 Cu    0.01169   -0.02143   -0.06106
 14 Cu   -0.00527   -0.00116   -0.04699
 15 Cu   -0.01747   -0.02200   -0.06387
 16 Cu   -0.00007    0.00175    0.04410
 17 Cu    0.00206    0.00133    0.03788
 18 Cu   -0.00048    0.00224    0.04129
 19 Cu    0.00001    0.00140    0.04185
 20 Cu    0.00422   -0.00032   -0.01699
 21 Cu    0.00717    0.01151   -0.01430
 22 Cu   -0.00156    0.01349   -0.01853
 23 Cu   -0.00160    0.02344   -0.03540
 24 Cu    0.00061    0.00939    0.00605
 25 Cu    0.00269    0.00086   -0.00082
 26 Cu   -0.00272   -0.00424    0.00637
 27 Cu   -0.00020   -0.00890    0.01836
 28 Cu    0.00028   -0.00189    0.02012
 29 Cu   -0.01221   -0.00776    0.00209
 30 Cu    0.00110    0.00142    0.04507
 31 Cu   -0.00237   -0.00106    0.04072
 32 Cu    0.00505    0.02163    0.01352
 33 Cu    0.00021    0.00091   -0.03626
 34 Cu    0.01314   -0.01063   -0.01313
 35 Cu   -0.00026   -0.00310   -0.00127
 36 Cu    0.01392   -0.00665    0.01675
 37 Cu   -0.00344   -0.00052    0.01965
 38 Cu    0.00156    0.00457    0.04395
 39 Cu   -0.00123    0.00015    0.04446
 40 Cu    0.00095    0.00942   -0.02673
 41 Cu    0.01259    0.00274   -0.02650
 42 Cu    0.00988    0.01071   -0.02740
 43 Cu   -0.00363    0.00178   -0.00012
 44 Cu   -0.00482    0.00827    0.00599
 45 Cu   -0.00278    0.01289    0.02209
 46 Cu    0.00770   -0.00584    0.01196
 47 Cu   -0.00640   -0.00093    0.01746
 48 H    -0.05645    0.01257    0.02135
 49 H     0.05606    0.02167   -0.04263
 50 H    -0.05259    0.12462   -0.21282
 51 H    -0.07875   -0.11147   -0.19051
 52 H     0.06318    0.25636    1.18205
 53 H     0.05618   -0.00492   -0.01607
 54 H     0.04346    0.00054   -0.00474
 55 H    -0.09661    0.10580   -0.20331
 56 H     0.12029   -0.37407   -0.06463
 57 H     0.02321   -0.06483   -0.02472
 58 H     0.03659   -0.02514   -0.00379
 59 H     0.02583    0.02606    0.00408
 60 H     0.01458   -0.00288   -0.03016
 61 H     0.03072    0.05258   -0.03228
 62 H     0.01705    0.03010   -0.02543
 63 H     0.03781    0.04993   -0.11543
 64 H    -0.02896    0.02109   -0.03034
 65 O    -0.06686    0.00695   -0.00122
 66 O    -0.05852   -0.32564   -0.34493
 67 O     0.00680    0.02643    0.02439
 68 O    -0.11330    0.16384   -0.28627
 69 O    -0.07336    0.01470    0.02979
 70 O     0.00212    0.05700    0.04487
 71 O     0.10742   -0.01568   -0.04424
 72 O    -0.07567    0.01624    0.05289

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.178564    1.497764   14.203989    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453299    3.712648   14.192168    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742133    1.495502   14.207853    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.030652    3.712854   14.197215    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.322526    4.465758   16.303405    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.026298    2.251999   16.345266    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.745283    4.465368   16.273850    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.469608    2.253568   16.336906    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740652    5.939958   14.199094    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028099    8.168806   14.195394    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.310453    5.940795   14.201948    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.594863    8.172312   14.194636    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.604280    6.697433   16.295307    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.314802    8.926787   16.302185    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031949    6.698163   16.292720    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304575    1.495363   14.206941    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595570    3.715800   14.194011    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172244    4.468431   16.288148    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.601938    2.241660   16.297411    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.171790    5.942816   14.193932    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457269    8.168299   14.190403    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745493    8.918407   16.287865    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.455793    6.696507   16.294148    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.178075    8.924315   16.283267    ( 0.0000,  0.0000,  0.0000)
  48 H      0.274395    1.238262   20.071414    ( 0.0000,  0.0000,  0.0000)
  49 H      7.157207    2.104935   19.049458    ( 0.0000,  0.0000,  0.0000)
  50 H      5.808334    2.189559   20.763297    ( 0.0000,  0.0000,  0.0000)
  51 H      2.860779    4.178583   19.650770    ( 0.0000,  0.0000,  0.0000)
  52 H      3.814709    3.745467   18.321171    ( 0.0000,  0.0000,  0.0000)
  53 H      0.684440    3.564649   20.073005    ( 0.0000,  0.0000,  0.0000)
  54 H      0.909870    4.701726   19.020574    ( 0.0000,  0.0000,  0.0000)
  55 H      4.436599    1.356366   20.668617    ( 0.0000,  0.0000,  0.0000)
  56 H      4.308849    3.169032   20.070062    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433024    5.889277   20.808174    ( 0.0000,  0.0000,  0.0000)
  58 H      6.720924    6.608670   20.956908    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813420    8.697105   20.048082    ( 0.0000,  0.0000,  0.0000)
  60 H      4.018966    8.772143   19.031191    ( 0.0000,  0.0000,  0.0000)
  61 H      0.621949    7.876494   20.421900    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982942    8.500940   18.970724    ( 0.0000,  0.0000,  0.0000)
  63 H      4.708351    5.632077   20.279906    ( 0.0000,  0.0000,  0.0000)
  64 H      4.577718    7.180755   20.552750    ( 0.0000,  0.0000,  0.0000)
  65 O      7.441710    2.112513   20.004486    ( 0.0000,  0.0000,  0.0000)
  66 O      3.840246    4.015467   19.363233    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107476    8.701388   19.936979    ( 0.0000,  0.0000,  0.0000)
  68 O      4.803500    2.288576   20.868689    ( 0.0000,  0.0000,  0.0000)
  69 O      0.010250    6.749429   21.078980    ( 0.0000,  0.0000,  0.0000)
  70 O      3.835848    8.739563   20.008274    ( 0.0000,  0.0000,  0.0000)
  71 O      1.184258    4.443704   19.944851    ( 0.0000,  0.0000,  0.0000)
  72 O      5.068753    6.357668   20.843334    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:51:35  -7.18   +inf  -266.657558    2             
iter:   2  17:52:38  -8.26  -4.97  -266.657554    2             
iter:   3  17:53:41  -7.96  -5.17  -266.657546    2             

Converged after 3 iterations.

Dipole moment: (31.352653, 25.472531, 0.000369) |e|*Ang

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

Kinetic:       -620.853752
Potential:     +465.458046
External:        +0.000000
XC:            -121.920930
Entropy (-ST):   -0.551783
Local:          +10.934982
--------------------------
Free energy:   -266.933438
Extrapolated:  -266.657546

Fermi level: -2.32244

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.56498    0.22969
  0   295     -2.53149    0.22249
  0   296     -2.50681    0.21585
  0   297     -2.35987    0.14812

  1   294     -2.62682    0.23863
  1   295     -2.60298    0.23574
  1   296     -2.56107    0.22894
  1   297     -2.44713    0.19419



Forces in eV/Ang:
  0 Cu    0.00119    0.00136    0.04089
  1 Cu    0.00132   -0.00058    0.04666
  2 Cu   -0.00136   -0.00101    0.04115
  3 Cu    0.00181    0.00147    0.04506
  4 Cu    0.00976   -0.00098   -0.01133
  5 Cu    0.00845    0.01929   -0.00964
  6 Cu    0.00686   -0.00097   -0.02287
  7 Cu    0.00371    0.01479    0.00224
  8 Cu   -0.01647   -0.00987   -0.01232
  9 Cu   -0.00249    0.00003   -0.01138
 10 Cu   -0.00153   -0.00185   -0.01159
 11 Cu   -0.00072   -0.00097   -0.01170
 12 Cu   -0.02078   -0.01060    0.00956
 13 Cu    0.01181   -0.02113   -0.06040
 14 Cu   -0.00516   -0.00103   -0.04720
 15 Cu   -0.01738   -0.02156   -0.06296
 16 Cu    0.00014    0.00168    0.04341
 17 Cu    0.00205    0.00154    0.03734
 18 Cu   -0.00046    0.00218    0.04075
 19 Cu    0.00026    0.00161    0.04136
 20 Cu    0.00421   -0.00021   -0.01708
 21 Cu    0.00717    0.01156   -0.01420
 22 Cu   -0.00164    0.01355   -0.01853
 23 Cu   -0.00150    0.02359   -0.03546
 24 Cu    0.00054    0.00880    0.00577
 25 Cu    0.00289    0.00091   -0.00084
 26 Cu   -0.00276   -0.00449    0.00603
 27 Cu   -0.00032   -0.00968    0.01852
 28 Cu    0.00029   -0.00220    0.02017
 29 Cu   -0.01181   -0.00830    0.00258
 30 Cu    0.00132    0.00145    0.04458
 31 Cu   -0.00240   -0.00127    0.04002
 32 Cu    0.00499    0.02137    0.01319
 33 Cu    0.00023    0.00089   -0.03649
 34 Cu    0.01317   -0.01053   -0.01352
 35 Cu   -0.00033   -0.00258   -0.00116
 36 Cu    0.01377   -0.00678    0.01755
 37 Cu   -0.00352    0.00030    0.02009
 38 Cu    0.00135    0.00450    0.04322
 39 Cu   -0.00146    0.00036    0.04393
 40 Cu    0.00090    0.00955   -0.02686
 41 Cu    0.01263    0.00278   -0.02644
 42 Cu    0.00996    0.01078   -0.02737
 43 Cu   -0.00391    0.00182   -0.00013
 44 Cu   -0.00458    0.00769    0.00570
 45 Cu   -0.00258    0.01277    0.02237
 46 Cu    0.00743   -0.00645    0.01241
 47 Cu   -0.00647   -0.00128    0.01768
 48 H    -0.05636    0.01250    0.02157
 49 H     0.05577    0.02164   -0.04318
 50 H    -0.05306    0.12442   -0.21238
 51 H    -0.07754   -0.11191   -0.18984
 52 H     0.06326    0.25567    1.18231
 53 H     0.05649   -0.00453   -0.01580
 54 H     0.04290    0.00117   -0.00585
 55 H    -0.09655    0.10514   -0.20314
 56 H     0.11918   -0.37251   -0.06558
 57 H     0.02077   -0.05974   -0.02297
 58 H     0.03367   -0.02586   -0.00417
 59 H     0.02462    0.02569    0.00427
 60 H     0.01402   -0.00326   -0.02700
 61 H     0.03075    0.05229   -0.03223
 62 H     0.01733    0.03019   -0.02339
 63 H     0.03855    0.05151   -0.11375
 64 H    -0.02904    0.02082   -0.03031
 65 O    -0.06734    0.00674    0.00037
 66 O    -0.05743   -0.33385   -0.33165
 67 O     0.00685    0.02560    0.02102
 68 O    -0.10837    0.15854   -0.28191
 69 O    -0.06365    0.00632    0.02768
 70 O     0.00465    0.05612    0.04047
 71 O     0.10698   -0.01756   -0.04044
 72 O    -0.07784    0.01179    0.05034

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.178562    1.497762   14.203988    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453295    3.712654   14.192124    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742130    1.495509   14.207840    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.030654    3.712858   14.197171    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.322519    4.465769   16.303383    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.026276    2.252043   16.345272    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.745277    4.465338   16.273922    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.469615    2.253606   16.336898    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740651    5.939977   14.199059    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028099    8.168825   14.195387    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.310450    5.940798   14.201943    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.594858    8.172309   14.194632    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.604278    6.697444   16.295310    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.314793    8.926808   16.302185    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031940    6.698177   16.292695    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304569    1.495361   14.206943    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595567    3.715794   14.194006    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172242    4.468445   16.288126    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.601934    2.241662   16.297402    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.171789    5.942821   14.193927    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457259    8.168318   14.190394    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745486    8.918429   16.287854    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.455797    6.696522   16.294125    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.178071    8.924338   16.283263    ( 0.0000,  0.0000,  0.0000)
  48 H      0.274388    1.238262   20.071423    ( 0.0000,  0.0000,  0.0000)
  49 H      7.157193    2.104921   19.049485    ( 0.0000,  0.0000,  0.0000)
  50 H      5.808349    2.189543   20.763286    ( 0.0000,  0.0000,  0.0000)
  51 H      2.860769    4.178576   19.650846    ( 0.0000,  0.0000,  0.0000)
  52 H      3.814740    3.745371   18.321161    ( 0.0000,  0.0000,  0.0000)
  53 H      0.684465    3.564642   20.072996    ( 0.0000,  0.0000,  0.0000)
  54 H      0.909851    4.701742   19.020599    ( 0.0000,  0.0000,  0.0000)
  55 H      4.436620    1.356380   20.668574    ( 0.0000,  0.0000,  0.0000)
  56 H      4.308786    3.169121   20.070038    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433081    5.889177   20.808152    ( 0.0000,  0.0000,  0.0000)
  58 H      6.720985    6.608654   20.956905    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813448    8.697103   20.048085    ( 0.0000,  0.0000,  0.0000)
  60 H      4.018980    8.772136   19.031141    ( 0.0000,  0.0000,  0.0000)
  61 H      0.621951    7.876480   20.421897    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982939    8.500911   18.970695    ( 0.0000,  0.0000,  0.0000)
  63 H      4.708352    5.632036   20.279911    ( 0.0000,  0.0000,  0.0000)
  64 H      4.577708    7.180754   20.552736    ( 0.0000,  0.0000,  0.0000)
  65 O      7.441727    2.112517   20.004474    ( 0.0000,  0.0000,  0.0000)
  66 O      3.840267    4.015406   19.363256    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107472    8.701378   19.937012    ( 0.0000,  0.0000,  0.0000)
  68 O      4.803502    2.288537   20.868755    ( 0.0000,  0.0000,  0.0000)
  69 O      0.010153    6.749500   21.079002    ( 0.0000,  0.0000,  0.0000)
  70 O      3.835820    8.739530   20.008328    ( 0.0000,  0.0000,  0.0000)
  71 O      1.184253    4.443735   19.944820    ( 0.0000,  0.0000,  0.0000)
  72 O      5.068778    6.357696   20.843366    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:58:29  -6.52   +inf  -266.657680    2             
iter:   2  17:59:32  -6.23  -4.16  -266.657501    2             
iter:   3  18:00:35  -7.21  -4.17  -266.657446    2             
iter:   4  18:01:38  -7.80  -5.02  -266.657457    2             

Converged after 4 iterations.

Dipole moment: (31.359640, 25.471145, 0.000158) |e|*Ang

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

Kinetic:       -620.803254
Potential:     +465.411498
External:        +0.000000
XC:            -121.924273
Entropy (-ST):   -0.551791
Local:          +10.934466
--------------------------
Free energy:   -266.933353
Extrapolated:  -266.657457

Fermi level: -2.32242

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.56497    0.22969
  0   295     -2.53147    0.22249
  0   296     -2.50678    0.21584
  0   297     -2.35986    0.14813

  1   294     -2.62681    0.23863
  1   295     -2.60296    0.23574
  1   296     -2.56105    0.22894
  1   297     -2.44719    0.19423



Forces in eV/Ang:
  0 Cu    0.00120    0.00136    0.04131
  1 Cu    0.00136   -0.00068    0.04707
  2 Cu   -0.00137   -0.00097    0.04148
  3 Cu    0.00179    0.00136    0.04549
  4 Cu    0.00975   -0.00112   -0.01137
  5 Cu    0.00840    0.01925   -0.00976
  6 Cu    0.00706   -0.00107   -0.02293
  7 Cu    0.00377    0.01474    0.00211
  8 Cu   -0.01649   -0.00983   -0.01197
  9 Cu   -0.00220    0.00039   -0.01052
 10 Cu   -0.00150   -0.00177   -0.01107
 11 Cu   -0.00103   -0.00065   -0.01078
 12 Cu   -0.02102   -0.01023    0.00949
 13 Cu    0.01199   -0.02143   -0.06060
 14 Cu   -0.00514    0.00000   -0.04765
 15 Cu   -0.01750   -0.02187   -0.06327
 16 Cu    0.00015    0.00169    0.04387
 17 Cu    0.00204    0.00160    0.03773
 18 Cu   -0.00044    0.00220    0.04110
 19 Cu    0.00026    0.00168    0.04175
 20 Cu    0.00428   -0.00020   -0.01714
 21 Cu    0.00729    0.01166   -0.01420
 22 Cu   -0.00163    0.01358   -0.01855
 23 Cu   -0.00152    0.02314   -0.03416
 24 Cu    0.00052    0.00864    0.00647
 25 Cu    0.00268    0.00086   -0.00022
 26 Cu   -0.00275   -0.00454    0.00660
 27 Cu   -0.00031   -0.00944    0.01872
 28 Cu    0.00025   -0.00248    0.02043
 29 Cu   -0.01215   -0.00836    0.00273
 30 Cu    0.00133    0.00148    0.04491
 31 Cu   -0.00241   -0.00135    0.04048
 32 Cu    0.00498    0.02146    0.01313
 33 Cu    0.00004    0.00080   -0.03654
 34 Cu    0.01315   -0.01048   -0.01309
 35 Cu   -0.00031   -0.00252   -0.00078
 36 Cu    0.01401   -0.00635    0.01742
 37 Cu   -0.00355    0.00002    0.02017
 38 Cu    0.00131    0.00449    0.04370
 39 Cu   -0.00144    0.00044    0.04432
 40 Cu    0.00081    0.00954   -0.02690
 41 Cu    0.01264    0.00287   -0.02655
 42 Cu    0.00982    0.01086   -0.02732
 43 Cu   -0.00369    0.00176    0.00048
 44 Cu   -0.00454    0.00750    0.00645
 45 Cu   -0.00260    0.01227    0.02256
 46 Cu    0.00776   -0.00650    0.01245
 47 Cu   -0.00639   -0.00161    0.01787
 48 H    -0.05627    0.01218    0.02147
 49 H     0.05545    0.02154   -0.04421
 50 H    -0.05428    0.12428   -0.21211
 51 H    -0.07663   -0.11206   -0.19085
 52 H     0.06322    0.25575    1.18229
 53 H     0.05652   -0.00421   -0.01616
 54 H     0.04234    0.00171   -0.00797
 55 H    -0.09665    0.10454   -0.20291
 56 H     0.11980   -0.37351   -0.06527
 57 H     0.01682   -0.05222   -0.02070
 58 H     0.02896   -0.02573   -0.00462
 59 H     0.02293    0.02572    0.00456
 60 H     0.01314   -0.00339   -0.02263
 61 H     0.03015    0.05252   -0.03191
 62 H     0.01761    0.03082   -0.02091
 63 H     0.03986    0.05399   -0.11193
 64 H    -0.02876    0.02094   -0.03008
 65 O    -0.06706    0.00716    0.00034
 66 O    -0.05838   -0.33060   -0.33647
 67 O     0.00637    0.02574    0.01936
 68 O    -0.10853    0.16013   -0.28395
 69 O    -0.05948    0.00255    0.02662
 70 O     0.00623    0.05680    0.03717
 71 O     0.10750   -0.01751   -0.04043
 72 O    -0.07875    0.01116    0.04894

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.178559    1.497760   14.203987    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453289    3.712662   14.192066    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742126    1.495518   14.207823    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.030656    3.712864   14.197112    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.322508    4.465784   16.303356    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.026245    2.252103   16.345281    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.745269    4.465298   16.274021    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.469623    2.253656   16.336888    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740650    5.940002   14.199014    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028100    8.168850   14.195378    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.310446    5.940801   14.201938    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.594851    8.172306   14.194628    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.604276    6.697459   16.295315    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.314780    8.926836   16.302186    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031928    6.698195   16.292664    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304562    1.495357   14.206946    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595563    3.715786   14.193999    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172239    4.468464   16.288097    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.601928    2.241666   16.297391    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.171789    5.942827   14.193921    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457245    8.168345   14.190383    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745477    8.918458   16.287841    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.455802    6.696544   16.294095    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.178066    8.924370   16.283259    ( 0.0000,  0.0000,  0.0000)
  48 H      0.274379    1.238261   20.071435    ( 0.0000,  0.0000,  0.0000)
  49 H      7.157172    2.104902   19.049520    ( 0.0000,  0.0000,  0.0000)
  50 H      5.808368    2.189521   20.763270    ( 0.0000,  0.0000,  0.0000)
  51 H      2.860757    4.178567   19.650948    ( 0.0000,  0.0000,  0.0000)
  52 H      3.814781    3.745241   18.321146    ( 0.0000,  0.0000,  0.0000)
  53 H      0.684499    3.564633   20.072984    ( 0.0000,  0.0000,  0.0000)
  54 H      0.909826    4.701764   19.020631    ( 0.0000,  0.0000,  0.0000)
  55 H      4.436649    1.356399   20.668518    ( 0.0000,  0.0000,  0.0000)
  56 H      4.308701    3.169241   20.070006    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433153    5.889050   20.808126    ( 0.0000,  0.0000,  0.0000)
  58 H      6.721062    6.608632   20.956901    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813483    8.697100   20.048089    ( 0.0000,  0.0000,  0.0000)
  60 H      4.018999    8.772127   19.031080    ( 0.0000,  0.0000,  0.0000)
  61 H      0.621952    7.876462   20.421893    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982936    8.500873   18.970658    ( 0.0000,  0.0000,  0.0000)
  63 H      4.708355    5.631985   20.279919    ( 0.0000,  0.0000,  0.0000)
  64 H      4.577694    7.180753   20.552717    ( 0.0000,  0.0000,  0.0000)
  65 O      7.441751    2.112522   20.004456    ( 0.0000,  0.0000,  0.0000)
  66 O      3.840296    4.015327   19.363280    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107467    8.701364   19.937056    ( 0.0000,  0.0000,  0.0000)
  68 O      4.803504    2.288487   20.868843    ( 0.0000,  0.0000,  0.0000)
  69 O      0.010022    6.749595   21.079030    ( 0.0000,  0.0000,  0.0000)
  70 O      3.835784    8.739485   20.008399    ( 0.0000,  0.0000,  0.0000)
  71 O      1.184246    4.443778   19.944778    ( 0.0000,  0.0000,  0.0000)
  72 O      5.068810    6.357734   20.843410    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:06:27  -6.66   +inf  -266.657403    2             
iter:   2  18:07:30  -6.54  -4.27  -266.657446    2             
iter:   3  18:08:33  -7.46  -4.32  -266.657347    2             

Converged after 3 iterations.

Dipole moment: (31.369606, 25.469505, -0.000251) |e|*Ang

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

Kinetic:       -620.902828
Potential:     +465.500001
External:        +0.000000
XC:            -121.912016
Entropy (-ST):   -0.551770
Local:          +10.933382
--------------------------
Free energy:   -266.933231
Extrapolated:  -266.657347

Fermi level: -2.32248

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.56506    0.22969
  0   295     -2.53155    0.22250
  0   296     -2.50685    0.21585
  0   297     -2.35990    0.14812

  1   294     -2.62685    0.23863
  1   295     -2.60296    0.23573
  1   296     -2.56110    0.22894
  1   297     -2.44730    0.19425



Forces in eV/Ang:
  0 Cu    0.00112    0.00099    0.04203
  1 Cu    0.00084    0.00004    0.04786
  2 Cu   -0.00085   -0.00138    0.04243
  3 Cu    0.00223    0.00208    0.04627
  4 Cu    0.00965   -0.00065   -0.01086
  5 Cu    0.00870    0.01941   -0.00841
  6 Cu    0.00666   -0.00053   -0.02193
  7 Cu    0.00334    0.01491    0.00342
  8 Cu   -0.01641   -0.00984   -0.01202
  9 Cu   -0.00246   -0.00054   -0.01099
 10 Cu   -0.00167   -0.00188   -0.01138
 11 Cu   -0.00092   -0.00146   -0.01129
 12 Cu   -0.02050   -0.01142    0.00933
 13 Cu    0.01218   -0.02232   -0.06065
 14 Cu   -0.00531   -0.00109   -0.04838
 15 Cu   -0.01783   -0.02267   -0.06309
 16 Cu   -0.00026    0.00212    0.04458
 17 Cu    0.00212    0.00087    0.03859
 18 Cu   -0.00054    0.00254    0.04181
 19 Cu   -0.00019    0.00095    0.04238
 20 Cu    0.00408   -0.00073   -0.01606
 21 Cu    0.00698    0.01151   -0.01410
 22 Cu   -0.00153    0.01352   -0.01785
 23 Cu   -0.00165    0.02315   -0.03554
 24 Cu    0.00059    0.00913    0.00561
 25 Cu    0.00328    0.00104   -0.00158
 26 Cu   -0.00258   -0.00396    0.00618
 27 Cu   -0.00017   -0.00899    0.01784
 28 Cu    0.00062   -0.00161    0.01978
 29 Cu   -0.01163   -0.00777    0.00233
 30 Cu    0.00088    0.00107    0.04583
 31 Cu   -0.00233   -0.00056    0.04128
 32 Cu    0.00509    0.02136    0.01475
 33 Cu    0.00054    0.00134   -0.03556
 34 Cu    0.01330   -0.01048   -0.01323
 35 Cu   -0.00015   -0.00293   -0.00140
 36 Cu    0.01373   -0.00761    0.01747
 37 Cu   -0.00331   -0.00022    0.02003
 38 Cu    0.00181    0.00495    0.04441
 39 Cu   -0.00108   -0.00031    0.04497
 40 Cu    0.00113    0.00901   -0.02583
 41 Cu    0.01251    0.00244   -0.02591
 42 Cu    0.01003    0.01076   -0.02727
 43 Cu   -0.00415    0.00191   -0.00088
 44 Cu   -0.00470    0.00809    0.00559
 45 Cu   -0.00271    0.01360    0.02205
 46 Cu    0.00709   -0.00594    0.01219
 47 Cu   -0.00655   -0.00068    0.01728
 48 H    -0.05610    0.01200    0.02152
 49 H     0.05505    0.02149   -0.04556
 50 H    -0.05478    0.12404   -0.21169
 51 H    -0.07449   -0.11266   -0.19139
 52 H     0.06320    0.25530    1.18303
 53 H     0.05687   -0.00356   -0.01633
 54 H     0.04161    0.00246   -0.01037
 55 H    -0.09711    0.10294   -0.20271
 56 H     0.11916   -0.37256   -0.06623
 57 H     0.01192   -0.04275   -0.01767
 58 H     0.02308   -0.02598   -0.00513
 59 H     0.02066    0.02551    0.00506
 60 H     0.01197   -0.00367   -0.01718
 61 H     0.02965    0.05259   -0.03148
 62 H     0.01804    0.03145   -0.01770
 63 H     0.04139    0.05695   -0.10921
 64 H    -0.02865    0.02085   -0.02977
 65 O    -0.06725    0.00735    0.00173
 66 O    -0.05731   -0.33475   -0.32955
 67 O     0.00646    0.02484    0.01722
 68 O    -0.10558    0.15708   -0.28174
 69 O    -0.05180   -0.00419    0.02518
 70 O     0.00800    0.05651    0.03352
 71 O     0.10771   -0.01794   -0.03720
 72 O    -0.08082    0.00763    0.04726

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.178555    1.497757   14.203987    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453281    3.712672   14.191991    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742120    1.495530   14.207802    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.030658    3.712870   14.197037    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.322495    4.465802   16.303320    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.026206    2.252178   16.345294    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.745259    4.465246   16.274149    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.469633    2.253720   16.336877    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740648    5.940035   14.198956    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028100    8.168883   14.195368    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.310441    5.940806   14.201930    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.594842    8.172301   14.194623    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.604273    6.697479   16.295322    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.314764    8.926872   16.302188    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031913    6.698219   16.292624    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304553    1.495352   14.206950    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595558    3.715775   14.193991    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172235    4.468487   16.288060    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.601921    2.241670   16.297377    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.171788    5.942836   14.193912    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457228    8.168379   14.190369    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745465    8.918497   16.287824    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.455808    6.696572   16.294056    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.178060    8.924411   16.283254    ( 0.0000,  0.0000,  0.0000)
  48 H      0.274368    1.238261   20.071450    ( 0.0000,  0.0000,  0.0000)
  49 H      7.157146    2.104877   19.049562    ( 0.0000,  0.0000,  0.0000)
  50 H      5.808390    2.189492   20.763250    ( 0.0000,  0.0000,  0.0000)
  51 H      2.860745    4.178553   19.651077    ( 0.0000,  0.0000,  0.0000)
  52 H      3.814836    3.745074   18.321127    ( 0.0000,  0.0000,  0.0000)
  53 H      0.684543    3.564622   20.072969    ( 0.0000,  0.0000,  0.0000)
  54 H      0.909792    4.701793   19.020667    ( 0.0000,  0.0000,  0.0000)
  55 H      4.436685    1.356421   20.668445    ( 0.0000,  0.0000,  0.0000)
  56 H      4.308591    3.169395   20.069964    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433236    5.888905   20.808097    ( 0.0000,  0.0000,  0.0000)
  58 H      6.721150    6.608604   20.956896    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813523    8.697096   20.048095    ( 0.0000,  0.0000,  0.0000)
  60 H      4.019020    8.772115   19.031013    ( 0.0000,  0.0000,  0.0000)
  61 H      0.621953    7.876439   20.421889    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982932    8.500826   18.970617    ( 0.0000,  0.0000,  0.0000)
  63 H      4.708361    5.631923   20.279934    ( 0.0000,  0.0000,  0.0000)
  64 H      4.577677    7.180751   20.552693    ( 0.0000,  0.0000,  0.0000)
  65 O      7.441781    2.112530   20.004434    ( 0.0000,  0.0000,  0.0000)
  66 O      3.840333    4.015223   19.363312    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107459    8.701346   19.937110    ( 0.0000,  0.0000,  0.0000)
  68 O      4.803508    2.288421   20.868958    ( 0.0000,  0.0000,  0.0000)
  69 O      0.009864    6.749708   21.079065    ( 0.0000,  0.0000,  0.0000)
  70 O      3.835740    8.739428   20.008483    ( 0.0000,  0.0000,  0.0000)
  71 O      1.184238    4.443834   19.944728    ( 0.0000,  0.0000,  0.0000)
  72 O      5.068849    6.357779   20.843463    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:13:38  -6.04   +inf  -266.657253    3             
iter:   2  18:14:41  -6.30  -4.10  -266.657292    2             
iter:   3  18:15:44  -7.00  -4.26  -266.657147    2             
iter:   4  18:16:47  -7.33  -4.72  -266.657159    2             
iter:   5  18:17:50  -7.71  -5.07  -266.657171    2             

Converged after 5 iterations.

Dipole moment: (31.381659, 25.466660, -0.000890) |e|*Ang

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

Kinetic:       -620.848770
Potential:     +465.448258
External:        +0.000000
XC:            -121.914691
Entropy (-ST):   -0.551778
Local:          +10.933921
--------------------------
Free energy:   -266.933060
Extrapolated:  -266.657171

Fermi level: -2.32316

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.56573    0.22969
  0   295     -2.53221    0.22249
  0   296     -2.50750    0.21584
  0   297     -2.36060    0.14813

  1   294     -2.62757    0.23863
  1   295     -2.60369    0.23574
  1   296     -2.56180    0.22895
  1   297     -2.44792    0.19422



Forces in eV/Ang:
  0 Cu    0.00115    0.00095    0.04138
  1 Cu    0.00100   -0.00015    0.04716
  2 Cu   -0.00102   -0.00138    0.04169
  3 Cu    0.00209    0.00189    0.04560
  4 Cu    0.00967   -0.00078   -0.01163
  5 Cu    0.00855    0.01930   -0.00948
  6 Cu    0.00697   -0.00071   -0.02286
  7 Cu    0.00353    0.01479    0.00239
  8 Cu   -0.01647   -0.00975   -0.01153
  9 Cu   -0.00202    0.00018   -0.00974
 10 Cu   -0.00160   -0.00176   -0.01060
 11 Cu   -0.00139   -0.00083   -0.00997
 12 Cu   -0.02097   -0.01064    0.00982
 13 Cu    0.01242   -0.02256   -0.06033
 14 Cu   -0.00524    0.00059   -0.04873
 15 Cu   -0.01796   -0.02284   -0.06279
 16 Cu   -0.00012    0.00212    0.04392
 17 Cu    0.00209    0.00104    0.03788
 18 Cu   -0.00051    0.00259    0.04102
 19 Cu   -0.00007    0.00114    0.04170
 20 Cu    0.00414   -0.00063   -0.01704
 21 Cu    0.00712    0.01172   -0.01480
 22 Cu   -0.00153    0.01358   -0.01869
 23 Cu   -0.00168    0.02259   -0.03354
 24 Cu    0.00042    0.00869    0.00667
 25 Cu    0.00285    0.00099   -0.00056
 26 Cu   -0.00259   -0.00408    0.00703
 27 Cu   -0.00021   -0.00880    0.01893
 28 Cu    0.00045   -0.00220    0.02103
 29 Cu   -0.01218   -0.00801    0.00342
 30 Cu    0.00103    0.00106    0.04510
 31 Cu   -0.00235   -0.00078    0.04068
 32 Cu    0.00506    0.02143    0.01374
 33 Cu    0.00022    0.00117   -0.03644
 34 Cu    0.01327   -0.01039   -0.01264
 35 Cu   -0.00014   -0.00272   -0.00088
 36 Cu    0.01414   -0.00684    0.01765
 37 Cu   -0.00344   -0.00035    0.02051
 38 Cu    0.00165    0.00495    0.04378
 39 Cu   -0.00117   -0.00011    0.04428
 40 Cu    0.00103    0.00912   -0.02677
 41 Cu    0.01252    0.00258   -0.02681
 42 Cu    0.00988    0.01095   -0.02787
 43 Cu   -0.00369    0.00184    0.00020
 44 Cu   -0.00451    0.00756    0.00669
 45 Cu   -0.00261    0.01265    0.02347
 46 Cu    0.00767   -0.00618    0.01307
 47 Cu   -0.00647   -0.00140    0.01866
 48 H    -0.05574    0.01133    0.02155
 49 H     0.05459    0.02139   -0.04716
 50 H    -0.05711    0.12408   -0.21088
 51 H    -0.07286   -0.11276   -0.19271
 52 H     0.06284    0.25559    1.18318
 53 H     0.05697   -0.00279   -0.01627
 54 H     0.04075    0.00347   -0.01353
 55 H    -0.09719    0.10209   -0.20204
 56 H     0.12027   -0.37429   -0.06510
 57 H     0.00597   -0.03038   -0.01366
 58 H     0.01580   -0.02664   -0.00603
 59 H     0.01796    0.02529    0.00520
 60 H     0.01070   -0.00404   -0.01018
 61 H     0.02901    0.05246   -0.03112
 62 H     0.01860    0.03238   -0.01350
 63 H     0.04333    0.06103   -0.10607
 64 H    -0.02844    0.02060   -0.02956
 65 O    -0.06629    0.00825    0.00345
 66 O    -0.06302   -0.32935   -0.33383
 67 O     0.00589    0.02491    0.01050
 68 O    -0.10400    0.16132   -0.28455
 69 O    -0.03216   -0.02026    0.02089
 70 O     0.01426    0.05725    0.02245
 71 O     0.10871   -0.02034   -0.03329
 72 O    -0.08425    0.00293    0.04221

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.178551    1.497754   14.203988    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453272    3.712685   14.191900    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742113    1.495545   14.207776    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.030661    3.712879   14.196945    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.322479    4.465826   16.303277    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.026158    2.252269   16.345311    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.745246    4.465182   16.274311    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.469644    2.253797   16.336863    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740645    5.940074   14.198885    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028101    8.168923   14.195355    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.310434    5.940812   14.201920    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.594831    8.172296   14.194618    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.604269    6.697504   16.295332    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.314744    8.926917   16.302192    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031894    6.698249   16.292575    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304541    1.495347   14.206956    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595553    3.715762   14.193981    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172230    4.468516   16.288015    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.601913    2.241675   16.297360    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.171787    5.942847   14.193902    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457207    8.168420   14.190352    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745449    8.918545   16.287805    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.455815    6.696607   16.294011    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.178052    8.924462   16.283250    ( 0.0000,  0.0000,  0.0000)
  48 H      0.274353    1.238259   20.071469    ( 0.0000,  0.0000,  0.0000)
  49 H      7.157112    2.104847   19.049610    ( 0.0000,  0.0000,  0.0000)
  50 H      5.808415    2.189457   20.763226    ( 0.0000,  0.0000,  0.0000)
  51 H      2.860734    4.178534   19.651233    ( 0.0000,  0.0000,  0.0000)
  52 H      3.814904    3.744869   18.321101    ( 0.0000,  0.0000,  0.0000)
  53 H      0.684598    3.564610   20.072950    ( 0.0000,  0.0000,  0.0000)
  54 H      0.909750    4.701832   19.020705    ( 0.0000,  0.0000,  0.0000)
  55 H      4.436729    1.356446   20.668356    ( 0.0000,  0.0000,  0.0000)
  56 H      4.308457    3.169583   20.069911    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433325    5.888753   20.808070    ( 0.0000,  0.0000,  0.0000)
  58 H      6.721242    6.608569   20.956887    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813567    8.697091   20.048104    ( 0.0000,  0.0000,  0.0000)
  60 H      4.019042    8.772099   19.030946    ( 0.0000,  0.0000,  0.0000)
  61 H      0.621953    7.876411   20.421885    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982929    8.500769   18.970577    ( 0.0000,  0.0000,  0.0000)
  63 H      4.708372    5.631855   20.279958    ( 0.0000,  0.0000,  0.0000)
  64 H      4.577657    7.180747   20.552665    ( 0.0000,  0.0000,  0.0000)
  65 O      7.441819    2.112541   20.004411    ( 0.0000,  0.0000,  0.0000)
  66 O      3.840374    4.015100   19.363349    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107449    8.701322   19.937165    ( 0.0000,  0.0000,  0.0000)
  68 O      4.803517    2.288342   20.869099    ( 0.0000,  0.0000,  0.0000)
  69 O      0.009698    6.749822   21.079102    ( 0.0000,  0.0000,  0.0000)
  70 O      3.835697    8.739359   20.008569    ( 0.0000,  0.0000,  0.0000)
  71 O      1.184230    4.443901   19.944672    ( 0.0000,  0.0000,  0.0000)
  72 O      5.068889    6.357829   20.843521    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:22:56  -6.21   +inf  -266.657137    2             
iter:   2  18:23:58  -6.01  -4.00  -266.657205    2             
iter:   3  18:25:01  -6.88  -4.09  -266.656940    2             
iter:   4  18:26:05  -7.36  -4.91  -266.656936    2             
iter:   5  18:27:08  -8.13  -5.18  -266.656950    2             

Converged after 5 iterations.

Dipole moment: (31.394317, 25.463503, -0.001606) |e|*Ang

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

Kinetic:       -620.870745
Potential:     +465.465563
External:        +0.000000
XC:            -121.909974
Entropy (-ST):   -0.551769
Local:          +10.934090
--------------------------
Free energy:   -266.932835
Extrapolated:  -266.656950

Fermi level: -2.32352

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.56611    0.22969
  0   295     -2.53257    0.22249
  0   296     -2.50785    0.21584
  0   297     -2.36096    0.14813

  1   294     -2.62794    0.23863
  1   295     -2.60404    0.23574
  1   296     -2.56216    0.22895
  1   297     -2.44832    0.19424



Forces in eV/Ang:
  0 Cu    0.00115    0.00099    0.04186
  1 Cu    0.00096   -0.00017    0.04766
  2 Cu   -0.00099   -0.00136    0.04222
  3 Cu    0.00213    0.00188    0.04610
  4 Cu    0.00968   -0.00080   -0.01131
  5 Cu    0.00855    0.01930   -0.00895
  6 Cu    0.00694   -0.00074   -0.02237
  7 Cu    0.00354    0.01478    0.00295
  8 Cu   -0.01649   -0.00971   -0.01134
  9 Cu   -0.00196    0.00021   -0.00889
 10 Cu   -0.00157   -0.00181   -0.01032
 11 Cu   -0.00146   -0.00074   -0.00914
 12 Cu   -0.02080   -0.01064    0.01020
 13 Cu    0.01269   -0.02290   -0.06018
 14 Cu   -0.00523    0.00117   -0.04946
 15 Cu   -0.01818   -0.02308   -0.06248
 16 Cu   -0.00016    0.00211    0.04447
 17 Cu    0.00209    0.00107    0.03847
 18 Cu   -0.00050    0.00257    0.04165
 19 Cu   -0.00009    0.00117    0.04229
 20 Cu    0.00414   -0.00063   -0.01635
 21 Cu    0.00714    0.01177   -0.01437
 22 Cu   -0.00156    0.01362   -0.01801
 23 Cu   -0.00165    0.02236   -0.03285
 24 Cu    0.00043    0.00846    0.00685
 25 Cu    0.00304    0.00112   -0.00040
 26 Cu   -0.00261   -0.00413    0.00729
 27 Cu   -0.00025   -0.00890    0.01893
 28 Cu    0.00047   -0.00235    0.02097
 29 Cu   -0.01200   -0.00812    0.00367
 30 Cu    0.00098    0.00109    0.04562
 31 Cu   -0.00236   -0.00079    0.04114
 32 Cu    0.00503    0.02133    0.01442
 33 Cu    0.00021    0.00113   -0.03598
 34 Cu    0.01329   -0.01034   -0.01244
 35 Cu   -0.00017   -0.00253   -0.00061
 36 Cu    0.01401   -0.00690    0.01811
 37 Cu   -0.00345   -0.00003    0.02081
 38 Cu    0.00168    0.00494    0.04432
 39 Cu   -0.00115   -0.00008    0.04487
 40 Cu    0.00100    0.00913   -0.02612
 41 Cu    0.01253    0.00265   -0.02625
 42 Cu    0.00988    0.01102   -0.02747
 43 Cu   -0.00393    0.00194    0.00039
 44 Cu   -0.00446    0.00736    0.00689
 45 Cu   -0.00258    0.01270    0.02352
 46 Cu    0.00750   -0.00632    0.01334
 47 Cu   -0.00649   -0.00158    0.01868
 48 H    -0.05542    0.01088    0.02152
 49 H     0.05418    0.02136   -0.04889
 50 H    -0.05843    0.12390   -0.21014
 51 H    -0.07046   -0.11326   -0.19413
 52 H     0.06256    0.25561    1.18393
 53 H     0.05732   -0.00178   -0.01650
 54 H     0.03992    0.00435   -0.01670
 55 H    -0.09760    0.10031   -0.20148
 56 H     0.12044   -0.37451   -0.06538
 57 H    -0.00009   -0.01822   -0.00978
 58 H     0.00825   -0.02705   -0.00685
 59 H     0.01515    0.02506    0.00555
 60 H     0.00937   -0.00441   -0.00354
 61 H     0.02823    0.05243   -0.03062
 62 H     0.01912    0.03326   -0.00950
 63 H     0.04527    0.06489   -0.10288
 64 H    -0.02824    0.02047   -0.02925
 65 O    -0.06604    0.00877    0.00512
 66 O    -0.06521   -0.32949   -0.33187
 67 O     0.00572    0.02443    0.00586
 68 O    -0.10119    0.16129   -0.28453
 69 O    -0.01745   -0.03232    0.01786
 70 O     0.01850    0.05766    0.01485
 71 O     0.10929   -0.02221   -0.02960
 72 O    -0.08692   -0.00153    0.03872

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.178545    1.497750   14.203990    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453263    3.712700   14.191795    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742104    1.495564   14.207747    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.030662    3.712890   14.196839    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.322459    4.465854   16.303227    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.026102    2.252378   16.345334    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.745231    4.465105   16.274508    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.469657    2.253889   16.336848    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740642    5.940119   14.198805    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028101    8.168970   14.195341    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.310426    5.940819   14.201910    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.594818    8.172290   14.194613    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.604264    6.697535   16.295346    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.314721    8.926971   16.302199    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031871    6.698285   16.292519    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304527    1.495340   14.206965    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595546    3.715746   14.193969    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172224    4.468551   16.287962    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.601902    2.241682   16.297342    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.171786    5.942860   14.193891    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457182    8.168470   14.190334    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745431    8.918603   16.287784    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.455824    6.696649   16.293957    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.178043    8.924523   16.283248    ( 0.0000,  0.0000,  0.0000)
  48 H      0.274337    1.238256   20.071493    ( 0.0000,  0.0000,  0.0000)
  49 H      7.157071    2.104811   19.049661    ( 0.0000,  0.0000,  0.0000)
  50 H      5.808438    2.189415   20.763198    ( 0.0000,  0.0000,  0.0000)
  51 H      2.860728    4.178508   19.651415    ( 0.0000,  0.0000,  0.0000)
  52 H      3.814986    3.744623   18.321069    ( 0.0000,  0.0000,  0.0000)
  53 H      0.684663    3.564599   20.072926    ( 0.0000,  0.0000,  0.0000)
  54 H      0.909696    4.701881   19.020741    ( 0.0000,  0.0000,  0.0000)
  55 H      4.436780    1.356473   20.668249    ( 0.0000,  0.0000,  0.0000)
  56 H      4.308296    3.169805   20.069848    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433412    5.888609   20.808050    ( 0.0000,  0.0000,  0.0000)
  58 H      6.721329    6.608525   20.956874    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813609    8.697084   20.048116    ( 0.0000,  0.0000,  0.0000)
  60 H      4.019065    8.772079   19.030889    ( 0.0000,  0.0000,  0.0000)
  61 H      0.621950    7.876377   20.421882    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982927    8.500705   18.970542    ( 0.0000,  0.0000,  0.0000)
  63 H      4.708391    5.631786   20.279995    ( 0.0000,  0.0000,  0.0000)
  64 H      4.577635    7.180740   20.552632    ( 0.0000,  0.0000,  0.0000)
  65 O      7.441864    2.112555   20.004386    ( 0.0000,  0.0000,  0.0000)
  66 O      3.840415    4.014954   19.363392    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107436    8.701292   19.937216    ( 0.0000,  0.0000,  0.0000)
  68 O      4.803534    2.288251   20.869267    ( 0.0000,  0.0000,  0.0000)
  69 O      0.009542    6.749922   21.079136    ( 0.0000,  0.0000,  0.0000)
  70 O      3.835658    8.739278   20.008646    ( 0.0000,  0.0000,  0.0000)
  71 O      1.184222    4.443977   19.944615    ( 0.0000,  0.0000,  0.0000)
  72 O      5.068929    6.357879   20.843580    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:32:13  -5.78   +inf  -266.657508    2             
iter:   2  18:33:16  -5.42  -3.72  -266.657545    2             
iter:   3  18:34:19  -6.33  -3.81  -266.656653    2             
iter:   4  18:35:22  -7.32  -4.94  -266.656655    2             
iter:   5  18:36:25  -8.10  -5.09  -266.656669    2             

Converged after 5 iterations.

Dipole moment: (31.406523, 25.459660, -0.002239) |e|*Ang

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

Kinetic:       -620.887247
Potential:     +465.478032
External:        +0.000000
XC:            -121.905785
Entropy (-ST):   -0.551768
Local:          +10.934215
--------------------------
Free energy:   -266.932553
Extrapolated:  -266.656669

Fermi level: -2.32403

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.56664    0.22970
  0   295     -2.53309    0.22250
  0   296     -2.50835    0.21583
  0   297     -2.36147    0.14813

  1   294     -2.62847    0.23864
  1   295     -2.60455    0.23574
  1   296     -2.56268    0.22895
  1   297     -2.44881    0.19423



Forces in eV/Ang:
  0 Cu    0.00114    0.00085    0.04175
  1 Cu    0.00089   -0.00005    0.04753
  2 Cu   -0.00091   -0.00149    0.04215
  3 Cu    0.00219    0.00199    0.04598
  4 Cu    0.00966   -0.00070   -0.01166
  5 Cu    0.00856    0.01931   -0.00915
  6 Cu    0.00699   -0.00069   -0.02262
  7 Cu    0.00350    0.01479    0.00278
  8 Cu   -0.01650   -0.00961   -0.01116
  9 Cu   -0.00176    0.00036   -0.00805
 10 Cu   -0.00158   -0.00179   -0.01003
 11 Cu   -0.00174   -0.00062   -0.00829
 12 Cu   -0.02084   -0.01067    0.01043
 13 Cu    0.01305   -0.02347   -0.06007
 14 Cu   -0.00522    0.00206   -0.05053
 15 Cu   -0.01845   -0.02354   -0.06229
 16 Cu   -0.00022    0.00226    0.04430
 17 Cu    0.00210    0.00094    0.03837
 18 Cu   -0.00052    0.00270    0.04144
 19 Cu   -0.00016    0.00103    0.04212
 20 Cu    0.00409   -0.00074   -0.01655
 21 Cu    0.00711    0.01185   -0.01478
 22 Cu   -0.00153    0.01363   -0.01823
 23 Cu   -0.00172    0.02191   -0.03194
 24 Cu    0.00034    0.00823    0.00711
 25 Cu    0.00306    0.00118   -0.00033
 26 Cu   -0.00254   -0.00399    0.00761
 27 Cu   -0.00024   -0.00872    0.01898
 28 Cu    0.00055   -0.00248    0.02120
 29 Cu   -0.01206   -0.00815    0.00398
 30 Cu    0.00092    0.00095    0.04554
 31 Cu   -0.00234   -0.00065    0.04106
 32 Cu    0.00504    0.02132    0.01444
 33 Cu    0.00019    0.00121   -0.03620
 34 Cu    0.01335   -0.01023   -0.01226
 35 Cu   -0.00010   -0.00245   -0.00055
 36 Cu    0.01411   -0.00694    0.01829
 37 Cu   -0.00344   -0.00010    0.02105
 38 Cu    0.00174    0.00508    0.04416
 39 Cu   -0.00109   -0.00022    0.04470
 40 Cu    0.00105    0.00900   -0.02627
 41 Cu    0.01249    0.00261   -0.02655
 42 Cu    0.00988    0.01110   -0.02785
 43 Cu   -0.00388    0.00197    0.00043
 44 Cu   -0.00434    0.00712    0.00715
 45 Cu   -0.00254    0.01258    0.02380
 46 Cu    0.00753   -0.00638    0.01358
 47 Cu   -0.00653   -0.00178    0.01892
 48 H    -0.05513    0.01043    0.02150
 49 H     0.05373    0.02128   -0.05050
 50 H    -0.05997    0.12365   -0.20926
 51 H    -0.06828   -0.11375   -0.19554
 52 H     0.06223    0.25551    1.18463
 53 H     0.05763   -0.00081   -0.01668
 54 H     0.03909    0.00528   -0.01973
 55 H    -0.09778    0.09877   -0.20076
 56 H     0.12078   -0.37501   -0.06545
 57 H    -0.00571   -0.00694   -0.00613
 58 H     0.00116   -0.02746   -0.00760
 59 H     0.01259    0.02482    0.00586
 60 H     0.00818   -0.00479    0.00245
 61 H     0.02751    0.05239   -0.03015
 62 H     0.01959    0.03406   -0.00580
 63 H     0.04710    0.06848   -0.09987
 64 H    -0.02805    0.02039   -0.02898
 65 O    -0.06571    0.00926    0.00671
 66 O    -0.06735   -0.32920   -0.32986
 67 O     0.00549    0.02401    0.00137
 68 O    -0.09838    0.16122   -0.28495
 69 O    -0.00330   -0.04399    0.01493
 70 O     0.02262    0.05786    0.00752
 71 O     0.10994   -0.02413   -0.02604
 72 O    -0.08949   -0.00580    0.03525

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.178539    1.497746   14.203994    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453251    3.712720   14.191665    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742093    1.495587   14.207712    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.030663    3.712904   14.196707    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.322434    4.465889   16.303165    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.026031    2.252514   16.345364    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.745212    4.465009   16.274762    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.469672    2.254002   16.336831    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740638    5.940174   14.198707    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028102    8.169030   14.195325    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.310416    5.940828   14.201897    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.594801    8.172283   14.194608    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.604258    6.697575   16.295364    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.314691    8.927039   16.302209    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031841    6.698330   16.292449    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304509    1.495333   14.206978    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595537    3.715726   14.193956    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172217    4.468595   16.287895    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.601889    2.241690   16.297320    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.171785    5.942876   14.193877    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457150    8.168533   14.190312    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745408    8.918676   16.287759    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.455836    6.696701   16.293890    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.178031    8.924599   16.283246    ( 0.0000,  0.0000,  0.0000)
  48 H      0.274316    1.238250   20.071522    ( 0.0000,  0.0000,  0.0000)
  49 H      7.157018    2.104765   19.049718    ( 0.0000,  0.0000,  0.0000)
  50 H      5.808461    2.189361   20.763164    ( 0.0000,  0.0000,  0.0000)
  51 H      2.860730    4.178471   19.651639    ( 0.0000,  0.0000,  0.0000)
  52 H      3.815093    3.744312   18.321028    ( 0.0000,  0.0000,  0.0000)
  53 H      0.684748    3.564588   20.072896    ( 0.0000,  0.0000,  0.0000)
  54 H      0.909626    4.701947   19.020775    ( 0.0000,  0.0000,  0.0000)
  55 H      4.436843    1.356501   20.668115    ( 0.0000,  0.0000,  0.0000)
  56 H      4.308092    3.170084   20.069765    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433498    5.888474   20.808041    ( 0.0000,  0.0000,  0.0000)
  58 H      6.721409    6.608468   20.956855    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813652    8.697075   20.048132    ( 0.0000,  0.0000,  0.0000)
  60 H      4.019087    8.772052   19.030846    ( 0.0000,  0.0000,  0.0000)
  61 H      0.621945    7.876336   20.421879    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982927    8.500627   18.970515    ( 0.0000,  0.0000,  0.0000)
  63 H      4.708423    5.631712   20.280054    ( 0.0000,  0.0000,  0.0000)
  64 H      4.577607    7.180731   20.552592    ( 0.0000,  0.0000,  0.0000)
  65 O      7.441924    2.112577   20.004362    ( 0.0000,  0.0000,  0.0000)
  66 O      3.840459    4.014772   19.363450    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107418    8.701253   19.937262    ( 0.0000,  0.0000,  0.0000)
  68 O      4.803565    2.288137   20.869481    ( 0.0000,  0.0000,  0.0000)
  69 O      0.009401    6.750003   21.079167    ( 0.0000,  0.0000,  0.0000)
  70 O      3.835628    8.739177   20.008710    ( 0.0000,  0.0000,  0.0000)
  71 O      1.184215    4.444068   19.944557    ( 0.0000,  0.0000,  0.0000)
  72 O      5.068966    6.357927   20.843641    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:41:31  -5.72   +inf  -266.657222    2             
iter:   2  18:42:34  -5.40  -3.70  -266.657229    2             
iter:   3  18:43:37  -6.29  -3.80  -266.656293    2             
iter:   4  18:44:40  -7.19  -4.84  -266.656287    2             
iter:   5  18:45:43  -7.95  -5.03  -266.656303    2             

Converged after 5 iterations.

Dipole moment: (31.417998, 25.454839, -0.002984) |e|*Ang

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

Kinetic:       -620.889979
Potential:     +465.478562
External:        +0.000000
XC:            -121.903519
Entropy (-ST):   -0.551765
Local:          +10.934516
--------------------------
Free energy:   -266.932186
Extrapolated:  -266.656303

Fermi level: -2.32455

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.56719    0.22970
  0   295     -2.53361    0.22250
  0   296     -2.50886    0.21583
  0   297     -2.36201    0.14814

  1   294     -2.62902    0.23864
  1   295     -2.60506    0.23574
  1   296     -2.56321    0.22895
  1   297     -2.44933    0.19423



Forces in eV/Ang:
  0 Cu    0.00115    0.00091    0.04185
  1 Cu    0.00092   -0.00010    0.04763
  2 Cu   -0.00094   -0.00144    0.04226
  3 Cu    0.00217    0.00195    0.04606
  4 Cu    0.00967   -0.00076   -0.01181
  5 Cu    0.00851    0.01936   -0.00918
  6 Cu    0.00705   -0.00080   -0.02266
  7 Cu    0.00355    0.01484    0.00278
  8 Cu   -0.01651   -0.00943   -0.01118
  9 Cu   -0.00155    0.00049   -0.00702
 10 Cu   -0.00153   -0.00176   -0.00985
 11 Cu   -0.00197   -0.00044   -0.00726
 12 Cu   -0.02080   -0.01063    0.01053
 13 Cu    0.01346   -0.02400   -0.06027
 14 Cu   -0.00517    0.00319   -0.05223
 15 Cu   -0.01871   -0.02393   -0.06230
 16 Cu   -0.00019    0.00221    0.04441
 17 Cu    0.00209    0.00099    0.03849
 18 Cu   -0.00051    0.00264    0.04156
 19 Cu   -0.00012    0.00108    0.04223
 20 Cu    0.00408   -0.00068   -0.01643
 21 Cu    0.00714    0.01189   -0.01484
 22 Cu   -0.00154    0.01360   -0.01809
 23 Cu   -0.00172    0.02137   -0.03088
 24 Cu    0.00024    0.00788    0.00724
 25 Cu    0.00314    0.00123   -0.00023
 26 Cu   -0.00253   -0.00393    0.00777
 27 Cu   -0.00027   -0.00881    0.01875
 28 Cu    0.00057   -0.00273    0.02106
 29 Cu   -0.01201   -0.00838    0.00410
 30 Cu    0.00095    0.00100    0.04565
 31 Cu   -0.00235   -0.00070    0.04116
 32 Cu    0.00502    0.02132    0.01459
 33 Cu    0.00012    0.00111   -0.03627
 34 Cu    0.01336   -0.01004   -0.01226
 35 Cu   -0.00010   -0.00224   -0.00047
 36 Cu    0.01411   -0.00695    0.01839
 37 Cu   -0.00349    0.00020    0.02104
 38 Cu    0.00172    0.00503    0.04425
 39 Cu   -0.00112   -0.00017    0.04481
 40 Cu    0.00103    0.00905   -0.02616
 41 Cu    0.01249    0.00275   -0.02650
 42 Cu    0.00985    0.01115   -0.02792
 43 Cu   -0.00397    0.00197    0.00057
 44 Cu   -0.00416    0.00676    0.00734
 45 Cu   -0.00245    0.01243    0.02376
 46 Cu    0.00749   -0.00665    0.01367
 47 Cu   -0.00653   -0.00211    0.01887
 48 H    -0.05479    0.00999    0.02146
 49 H     0.05332    0.02120   -0.05205
 50 H    -0.06124    0.12329   -0.20821
 51 H    -0.06605   -0.11430   -0.19713
 52 H     0.06180    0.25542    1.18562
 53 H     0.05800    0.00027   -0.01687
 54 H     0.03834    0.00618   -0.02251
 55 H    -0.09787    0.09701   -0.19986
 56 H     0.12111   -0.37537   -0.06566
 57 H    -0.01070    0.00316   -0.00281
 58 H    -0.00526   -0.02786   -0.00828
 59 H     0.01031    0.02454    0.00607
 60 H     0.00717   -0.00519    0.00744
 61 H     0.02683    0.05227   -0.02971
 62 H     0.02001    0.03472   -0.00255
 63 H     0.04876    0.07169   -0.09710
 64 H    -0.02786    0.02024   -0.02873
 65 O    -0.06540    0.00968    0.00834
 66 O    -0.06913   -0.32947   -0.32664
 67 O     0.00541    0.02367   -0.00289
 68 O    -0.09521    0.16049   -0.28516
 69 O     0.01036   -0.05507    0.01217
 70 O     0.02639    0.05805    0.00079
 71 O     0.11066   -0.02639   -0.02248
 72 O    -0.09186   -0.01006    0.03193

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.178530    1.497741   14.203999    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453239    3.712747   14.191510    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742080    1.495617   14.207670    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.030662    3.712923   14.196550    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.322402    4.465934   16.303089    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.025945    2.252681   16.345404    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.745188    4.464891   16.275081    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.469688    2.254141   16.336811    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740633    5.940238   14.198591    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028101    8.169103   14.195307    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.310404    5.940840   14.201883    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.594781    8.172275   14.194605    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.604250    6.697625   16.295386    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.314654    8.927123   16.302223    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031803    6.698385   16.292364    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304487    1.495325   14.206995    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595527    3.715702   14.193940    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172208    4.468650   16.287814    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.601873    2.241700   16.297295    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.171783    5.942897   14.193861    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457112    8.168609   14.190286    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745380    8.918766   16.287730    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.455851    6.696765   16.293809    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.178016    8.924693   16.283246    ( 0.0000,  0.0000,  0.0000)
  48 H      0.274291    1.238240   20.071559    ( 0.0000,  0.0000,  0.0000)
  49 H      7.156950    2.104708   19.049780    ( 0.0000,  0.0000,  0.0000)
  50 H      5.808481    2.189295   20.763121    ( 0.0000,  0.0000,  0.0000)
  51 H      2.860745    4.178420   19.651907    ( 0.0000,  0.0000,  0.0000)
  52 H      3.815227    3.743927   18.320976    ( 0.0000,  0.0000,  0.0000)
  53 H      0.684854    3.564579   20.072858    ( 0.0000,  0.0000,  0.0000)
  54 H      0.909536    4.702033   19.020802    ( 0.0000,  0.0000,  0.0000)
  55 H      4.436920    1.356531   20.667949    ( 0.0000,  0.0000,  0.0000)
  56 H      4.307840    3.170423   20.069659    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433575    5.888367   20.808047    ( 0.0000,  0.0000,  0.0000)
  58 H      6.721471    6.608395   20.956828    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813690    8.697064   20.048154    ( 0.0000,  0.0000,  0.0000)
  60 H      4.019108    8.772016   19.030826    ( 0.0000,  0.0000,  0.0000)
  61 H      0.621934    7.876284   20.421878    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982929    8.500537   18.970501    ( 0.0000,  0.0000,  0.0000)
  63 H      4.708470    5.631638   20.280140    ( 0.0000,  0.0000,  0.0000)
  64 H      4.577575    7.180716   20.552544    ( 0.0000,  0.0000,  0.0000)
  65 O      7.441998    2.112606   20.004339    ( 0.0000,  0.0000,  0.0000)
  66 O      3.840502    4.014546   19.363528    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107395    8.701204   19.937294    ( 0.0000,  0.0000,  0.0000)
  68 O      4.803617    2.287996   20.869746    ( 0.0000,  0.0000,  0.0000)
  69 O      0.009300    6.750043   21.079190    ( 0.0000,  0.0000,  0.0000)
  70 O      3.835614    8.739055   20.008749    ( 0.0000,  0.0000,  0.0000)
  71 O      1.184209    4.444171   19.944503    ( 0.0000,  0.0000,  0.0000)
  72 O      5.068997    6.357968   20.843699    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:50:49  -5.62   +inf  -266.657064    2             
iter:   2  18:51:52  -5.28  -3.65  -266.657033    2             
iter:   3  18:52:55  -6.20  -3.74  -266.655842    2             
iter:   4  18:53:58  -7.21  -4.89  -266.655836    2             
iter:   5  18:55:01  -7.90  -5.03  -266.655849    2             

Converged after 5 iterations.

Dipole moment: (31.427241, 25.448843, -0.003866) |e|*Ang

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

Kinetic:       -620.887567
Potential:     +465.474928
External:        +0.000000
XC:            -121.902582
Entropy (-ST):   -0.551762
Local:          +10.935253
--------------------------
Free energy:   -266.931730
Extrapolated:  -266.655849

Fermi level: -2.32525

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.56793    0.22971
  0   295     -2.53432    0.22250
  0   296     -2.50955    0.21583
  0   297     -2.36272    0.14815

  1   294     -2.62976    0.23864
  1   295     -2.60576    0.23574
  1   296     -2.56392    0.22895
  1   297     -2.45001    0.19422



Forces in eV/Ang:
  0 Cu    0.00114    0.00080    0.04173
  1 Cu    0.00085    0.00001    0.04747
  2 Cu   -0.00086   -0.00155    0.04220
  3 Cu    0.00223    0.00205    0.04591
  4 Cu    0.00966   -0.00070   -0.01225
  5 Cu    0.00849    0.01938   -0.00931
  6 Cu    0.00713   -0.00080   -0.02285
  7 Cu    0.00355    0.01485    0.00267
  8 Cu   -0.01655   -0.00927   -0.01113
  9 Cu   -0.00127    0.00076   -0.00587
 10 Cu   -0.00151   -0.00174   -0.00960
 11 Cu   -0.00233   -0.00018   -0.00606
 12 Cu   -0.02081   -0.01054    0.01061
 13 Cu    0.01400   -0.02474   -0.06053
 14 Cu   -0.00516    0.00465   -0.05426
 15 Cu   -0.01908   -0.02445   -0.06236
 16 Cu   -0.00025    0.00233    0.04427
 17 Cu    0.00210    0.00086    0.03842
 18 Cu   -0.00052    0.00275    0.04137
 19 Cu   -0.00019    0.00096    0.04210
 20 Cu    0.00403   -0.00078   -0.01648
 21 Cu    0.00712    0.01202   -0.01524
 22 Cu   -0.00152    0.01362   -0.01821
 23 Cu   -0.00177    0.02074   -0.02963
 24 Cu    0.00014    0.00748    0.00748
 25 Cu    0.00315    0.00133   -0.00017
 26 Cu   -0.00248   -0.00381    0.00804
 27 Cu   -0.00028   -0.00869    0.01853
 28 Cu    0.00065   -0.00301    0.02095
 29 Cu   -0.01206   -0.00854    0.00424
 30 Cu    0.00088    0.00089    0.04559
 31 Cu   -0.00234   -0.00058    0.04107
 32 Cu    0.00501    0.02130    0.01471
 33 Cu    0.00004    0.00114   -0.03651
 34 Cu    0.01342   -0.00987   -0.01219
 35 Cu   -0.00004   -0.00205   -0.00041
 36 Cu    0.01422   -0.00691    0.01844
 37 Cu   -0.00353    0.00033    0.02102
 38 Cu    0.00178    0.00516    0.04412
 39 Cu   -0.00106   -0.00029    0.04468
 40 Cu    0.00105    0.00896   -0.02624
 41 Cu    0.01246    0.00276   -0.02674
 42 Cu    0.00983    0.01128   -0.02830
 43 Cu   -0.00393    0.00202    0.00067
 44 Cu   -0.00399    0.00633    0.00765
 45 Cu   -0.00237    0.01215    0.02373
 46 Cu    0.00752   -0.00686    0.01375
 47 Cu   -0.00658   -0.00251    0.01881
 48 H    -0.05443    0.00960    0.02139
 49 H     0.05303    0.02112   -0.05330
 50 H    -0.06220    0.12282   -0.20697
 51 H    -0.06415   -0.11482   -0.19892
 52 H     0.06115    0.25547    1.18694
 53 H     0.05827    0.00128   -0.01696
 54 H     0.03784    0.00689   -0.02460
 55 H    -0.09775    0.09528   -0.19864
 56 H     0.12171   -0.37607   -0.06560
 57 H    -0.01426    0.01057   -0.00029
 58 H    -0.01002   -0.02823   -0.00876
 59 H     0.00868    0.02425    0.00611
 60 H     0.00651   -0.00555    0.01055
 61 H     0.02631    0.05209   -0.02934
 62 H     0.02029    0.03520   -0.00029
 63 H     0.04997    0.07402   -0.09503
 64 H    -0.02766    0.02000   -0.02850
 65 O    -0.06497    0.01006    0.00984
 66 O    -0.07165   -0.32866   -0.32454
 67 O     0.00541    0.02355   -0.00663
 68 O    -0.09252    0.16046   -0.28610
 69 O     0.02273   -0.06486    0.00972
 70 O     0.02969    0.05825   -0.00486
 71 O     0.11145   -0.02901   -0.01933
 72 O    -0.09377   -0.01364    0.02896

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.178520    1.497736   14.204008    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453226    3.712781   14.191328    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742064    1.495654   14.207620    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.030657    3.712948   14.196366    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.322362    4.465989   16.302997    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.025842    2.252881   16.345454    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.745159    4.464750   16.275477    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.469704    2.254305   16.336787    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740626    5.940312   14.198459    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028101    8.169191   14.195287    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.310389    5.940854   14.201866    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.594756    8.172265   14.194603    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.604241    6.697686   16.295415    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.314609    8.927225   16.302241    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031755    6.698449   16.292261    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304460    1.495315   14.207017    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595514    3.715674   14.193921    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172197    4.468717   16.287716    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.601853    2.241714   16.297264    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.171780    5.942923   14.193843    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457065    8.168701   14.190257    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745345    8.918876   16.287695    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.455871    6.696840   16.293710    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.177997    8.924807   16.283247    ( 0.0000,  0.0000,  0.0000)
  48 H      0.274260    1.238225   20.071605    ( 0.0000,  0.0000,  0.0000)
  49 H      7.156867    2.104639   19.049843    ( 0.0000,  0.0000,  0.0000)
  50 H      5.808495    2.189213   20.763070    ( 0.0000,  0.0000,  0.0000)
  51 H      2.860778    4.178348   19.652221    ( 0.0000,  0.0000,  0.0000)
  52 H      3.815394    3.743459   18.320912    ( 0.0000,  0.0000,  0.0000)
  53 H      0.684985    3.564574   20.072811    ( 0.0000,  0.0000,  0.0000)
  54 H      0.909424    4.702143   19.020817    ( 0.0000,  0.0000,  0.0000)
  55 H      4.437011    1.356559   20.667747    ( 0.0000,  0.0000,  0.0000)
  56 H      4.307534    3.170831   20.069525    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433634    5.888304   20.808078    ( 0.0000,  0.0000,  0.0000)
  58 H      6.721504    6.608304   20.956790    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813721    8.697049   20.048182    ( 0.0000,  0.0000,  0.0000)
  60 H      4.019127    8.771970   19.030838    ( 0.0000,  0.0000,  0.0000)
  61 H      0.621917    7.876222   20.421880    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982936    8.500432   18.970508    ( 0.0000,  0.0000,  0.0000)
  63 H      4.708539    5.631569   20.280260    ( 0.0000,  0.0000,  0.0000)
  64 H      4.577536    7.180696   20.552487    ( 0.0000,  0.0000,  0.0000)
  65 O      7.442090    2.112645   20.004321    ( 0.0000,  0.0000,  0.0000)
  66 O      3.840540    4.014271   19.363632    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107365    8.701142   19.937304    ( 0.0000,  0.0000,  0.0000)
  68 O      4.803698    2.287824   20.870072    ( 0.0000,  0.0000,  0.0000)
  69 O      0.009266    6.750017   21.079200    ( 0.0000,  0.0000,  0.0000)
  70 O      3.835624    8.738908   20.008747    ( 0.0000,  0.0000,  0.0000)
  71 O      1.184206    4.444284   19.944460    ( 0.0000,  0.0000,  0.0000)
  72 O      5.069016    6.357995   20.843746    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:57:45  -5.59   +inf  -266.656501    2             
iter:   2  18:58:48  -5.30  -3.66  -266.656459    2             
iter:   3  18:59:52  -6.20  -3.74  -266.655302    2             
iter:   4  19:00:55  -7.05  -4.82  -266.655289    2             
iter:   5  19:01:58  -7.75  -4.98  -266.655303    2             

Converged after 5 iterations.

Dipole moment: (31.432225, 25.441675, -0.004896) |e|*Ang

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

Kinetic:       -620.874893
Potential:     +465.463093
External:        +0.000000
XC:            -121.903976
Entropy (-ST):   -0.551755
Local:          +10.936350
--------------------------
Free energy:   -266.931181
Extrapolated:  -266.655303

Fermi level: -2.32600

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.56872    0.22972
  0   295     -2.53508    0.22250
  0   296     -2.51029    0.21582
  0   297     -2.36348    0.14815

  1   294     -2.63055    0.23865
  1   295     -2.60649    0.23573
  1   296     -2.56469    0.22895
  1   297     -2.45075    0.19422



Forces in eV/Ang:
  0 Cu    0.00114    0.00079    0.04177
  1 Cu    0.00081    0.00006    0.04752
  2 Cu   -0.00081   -0.00157    0.04232
  3 Cu    0.00228    0.00211    0.04597
  4 Cu    0.00965   -0.00070   -0.01257
  5 Cu    0.00845    0.01946   -0.00935
  6 Cu    0.00723   -0.00088   -0.02293
  7 Cu    0.00358    0.01492    0.00266
  8 Cu   -0.01660   -0.00904   -0.01115
  9 Cu   -0.00097    0.00099   -0.00453
 10 Cu   -0.00146   -0.00167   -0.00937
 11 Cu   -0.00271    0.00005   -0.00462
 12 Cu   -0.02079   -0.01050    0.01061
 13 Cu    0.01463   -0.02554   -0.06096
 14 Cu   -0.00513    0.00632   -0.05686
 15 Cu   -0.01949   -0.02501   -0.06253
 16 Cu   -0.00030    0.00237    0.04433
 17 Cu    0.00210    0.00080    0.03854
 18 Cu   -0.00053    0.00277    0.04140
 19 Cu   -0.00024    0.00090    0.04214
 20 Cu    0.00399   -0.00079   -0.01634
 21 Cu    0.00712    0.01210   -0.01547
 22 Cu   -0.00151    0.01358   -0.01814
 23 Cu   -0.00180    0.01998   -0.02816
 24 Cu    0.00003    0.00704    0.00767
 25 Cu    0.00321    0.00142   -0.00012
 26 Cu   -0.00244   -0.00363    0.00829
 27 Cu   -0.00030   -0.00864    0.01811
 28 Cu    0.00074   -0.00332    0.02065
 29 Cu   -0.01206   -0.00875    0.00426
 30 Cu    0.00082    0.00087    0.04572
 31 Cu   -0.00234   -0.00051    0.04118
 32 Cu    0.00499    0.02133    0.01495
 33 Cu   -0.00005    0.00109   -0.03661
 34 Cu    0.01348   -0.00963   -0.01219
 35 Cu   -0.00000   -0.00187   -0.00038
 36 Cu    0.01428   -0.00690    0.01843
 37 Cu   -0.00359    0.00058    0.02089
 38 Cu    0.00184    0.00520    0.04419
 39 Cu   -0.00101   -0.00035    0.04473
 40 Cu    0.00106    0.00894   -0.02616
 41 Cu    0.01244    0.00286   -0.02679
 42 Cu    0.00981    0.01137   -0.02853
 43 Cu   -0.00396    0.00204    0.00076
 44 Cu   -0.00378    0.00587    0.00790
 45 Cu   -0.00227    0.01188    0.02347
 46 Cu    0.00751   -0.00715    0.01371
 47 Cu   -0.00664   -0.00294    0.01856
 48 H    -0.05408    0.00937    0.02125
 49 H     0.05294    0.02107   -0.05402
 50 H    -0.06235    0.12214   -0.20557
 51 H    -0.06284   -0.11534   -0.20078
 52 H     0.06032    0.25563    1.18872
 53 H     0.05842    0.00210   -0.01700
 54 H     0.03775    0.00723   -0.02546
 55 H    -0.09734    0.09354   -0.19712
 56 H     0.12237   -0.37676   -0.06555
 57 H    -0.01544    0.01331    0.00079
 58 H    -0.01191   -0.02842   -0.00890
 59 H     0.00814    0.02396    0.00591
 60 H     0.00639   -0.00586    0.01067
 61 H     0.02604    0.05185   -0.02912
 62 H     0.02036    0.03534    0.00033
 63 H     0.05043    0.07481   -0.09418
 64 H    -0.02744    0.01967   -0.02835
 65 O    -0.06465    0.01018    0.01081
 66 O    -0.07352   -0.32818   -0.32227
 67 O     0.00561    0.02362   -0.00885
 68 O    -0.09035    0.15987   -0.28715
 69 O     0.03037   -0.07064    0.00826
 70 O     0.03144    0.05829   -0.00776
 71 O     0.11223   -0.03163   -0.01739
 72 O    -0.09461   -0.01578    0.02713

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.178507    1.497733   14.204019    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453214    3.712825   14.191120    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742044    1.495699   14.207563    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.030647    3.712981   14.196154    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.322313    4.466056   16.302886    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.025721    2.253119   16.345516    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.745124    4.464581   16.275965    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.469719    2.254499   16.336760    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740617    5.940394   14.198313    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028099    8.169295   14.195265    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.310371    5.940872   14.201847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.594727    8.172254   14.194603    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.604229    6.697762   16.295448    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.314554    8.927348   16.302263    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031696    6.698525   16.292137    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304427    1.495306   14.207047    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595498    3.715641   14.193900    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172185    4.468799   16.287596    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.601828    2.241732   16.297228    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.171777    5.942954   14.193822    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457010    8.168810   14.190224    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745304    8.919008   16.287653    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.455896    6.696928   16.293591    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.177974    8.924942   16.283249    ( 0.0000,  0.0000,  0.0000)
  48 H      0.274222    1.238204   20.071661    ( 0.0000,  0.0000,  0.0000)
  49 H      7.156765    2.104555   19.049905    ( 0.0000,  0.0000,  0.0000)
  50 H      5.808500    2.189114   20.763009    ( 0.0000,  0.0000,  0.0000)
  51 H      2.860836    4.178249   19.652583    ( 0.0000,  0.0000,  0.0000)
  52 H      3.815602    3.742895   18.320833    ( 0.0000,  0.0000,  0.0000)
  53 H      0.685145    3.564577   20.072753    ( 0.0000,  0.0000,  0.0000)
  54 H      0.909286    4.702283   19.020817    ( 0.0000,  0.0000,  0.0000)
  55 H      4.437120    1.356583   20.667504    ( 0.0000,  0.0000,  0.0000)
  56 H      4.307164    3.171314   20.069355    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433671    5.888298   20.808138    ( 0.0000,  0.0000,  0.0000)
  58 H      6.721499    6.608190   20.956739    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813742    8.697030   20.048218    ( 0.0000,  0.0000,  0.0000)
  60 H      4.019141    8.771911   19.030888    ( 0.0000,  0.0000,  0.0000)
  61 H      0.621893    7.876146   20.421885    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982949    8.500312   18.970540    ( 0.0000,  0.0000,  0.0000)
  63 H      4.708633    5.631506   20.280420    ( 0.0000,  0.0000,  0.0000)
  64 H      4.577492    7.180667   20.552421    ( 0.0000,  0.0000,  0.0000)
  65 O      7.442201    2.112695   20.004310    ( 0.0000,  0.0000,  0.0000)
  66 O      3.840569    4.013937   19.363772    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107328    8.701066   19.937282    ( 0.0000,  0.0000,  0.0000)
  68 O      4.803818    2.287615   20.870468    ( 0.0000,  0.0000,  0.0000)
  69 O      0.009328    6.749904   21.079189    ( 0.0000,  0.0000,  0.0000)
  70 O      3.835666    8.738734   20.008690    ( 0.0000,  0.0000,  0.0000)
  71 O      1.184209    4.444403   19.944433    ( 0.0000,  0.0000,  0.0000)
  72 O      5.069019    6.358000   20.843779    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:04:42  -5.50   +inf  -266.656058    2             
iter:   2  19:05:45  -5.23  -3.63  -266.655978    2             
iter:   3  19:06:48  -6.15  -3.71  -266.654655    2             
iter:   4  19:07:51  -6.83  -4.77  -266.654637    2             
iter:   5  19:08:54  -7.65  -4.89  -266.654649    2             

Converged after 5 iterations.

Dipole moment: (31.431102, 25.433132, -0.006032) |e|*Ang

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

Kinetic:       -620.847563
Potential:     +465.439538
External:        +0.000000
XC:            -121.908481
Entropy (-ST):   -0.551749
Local:          +10.937733
--------------------------
Free energy:   -266.930523
Extrapolated:  -266.654649

Fermi level: -2.32687

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.56964    0.22973
  0   295     -2.53595    0.22250
  0   296     -2.51114    0.21582
  0   297     -2.36436    0.14816

  1   294     -2.63146    0.23865
  1   295     -2.60734    0.23573
  1   296     -2.56556    0.22896
  1   297     -2.45160    0.19421



Forces in eV/Ang:
  0 Cu    0.00114    0.00077    0.04168
  1 Cu    0.00071    0.00012    0.04744
  2 Cu   -0.00070   -0.00159    0.04234
  3 Cu    0.00238    0.00219    0.04588
  4 Cu    0.00964   -0.00071   -0.01296
  5 Cu    0.00841    0.01956   -0.00948
  6 Cu    0.00735   -0.00100   -0.02306
  7 Cu    0.00363    0.01500    0.00256
  8 Cu   -0.01673   -0.00876   -0.01115
  9 Cu   -0.00063    0.00126   -0.00295
 10 Cu   -0.00138   -0.00158   -0.00910
 11 Cu   -0.00314    0.00032   -0.00298
 12 Cu   -0.02078   -0.01042    0.01049
 13 Cu    0.01543   -0.02648   -0.06164
 14 Cu   -0.00511    0.00836   -0.06014
 15 Cu   -0.02002   -0.02565   -0.06291
 16 Cu   -0.00037    0.00241    0.04424
 17 Cu    0.00211    0.00070    0.03854
 18 Cu   -0.00053    0.00280    0.04126
 19 Cu   -0.00034    0.00081    0.04204
 20 Cu    0.00394   -0.00080   -0.01625
 21 Cu    0.00710    0.01219   -0.01586
 22 Cu   -0.00149    0.01352   -0.01813
 23 Cu   -0.00186    0.01907   -0.02638
 24 Cu   -0.00008    0.00655    0.00795
 25 Cu    0.00322    0.00151   -0.00001
 26 Cu   -0.00241   -0.00334    0.00862
 27 Cu   -0.00032   -0.00853    0.01751
 28 Cu    0.00089   -0.00368    0.02018
 29 Cu   -0.01211   -0.00899    0.00417
 30 Cu    0.00072    0.00085    0.04575
 31 Cu   -0.00234   -0.00041    0.04120
 32 Cu    0.00496    0.02139    0.01518
 33 Cu   -0.00017    0.00103   -0.03674
 34 Cu    0.01360   -0.00936   -0.01217
 35 Cu    0.00005   -0.00170   -0.00033
 36 Cu    0.01438   -0.00687    0.01832
 37 Cu   -0.00368    0.00078    0.02058
 38 Cu    0.00192    0.00524    0.04410
 39 Cu   -0.00092   -0.00044    0.04464
 40 Cu    0.00107    0.00892   -0.02614
 41 Cu    0.01241    0.00296   -0.02699
 42 Cu    0.00979    0.01148   -0.02888
 43 Cu   -0.00392    0.00206    0.00089
 44 Cu   -0.00355    0.00532    0.00822
 45 Cu   -0.00214    0.01149    0.02302
 46 Cu    0.00752   -0.00750    0.01358
 47 Cu   -0.00677   -0.00345    0.01813
 48 H    -0.05376    0.00933    0.02105
 49 H     0.05315    0.02104   -0.05394
 50 H    -0.06145    0.12121   -0.20399
 51 H    -0.06257   -0.11581   -0.20261
 52 H     0.05927    0.25596    1.19103
 53 H     0.05832    0.00249   -0.01693
 54 H     0.03822    0.00709   -0.02459
 55 H    -0.09651    0.09198   -0.19517
 56 H     0.12321   -0.37759   -0.06530
 57 H    -0.01341    0.00970   -0.00008
 58 H    -0.00981   -0.02837   -0.00855
 59 H     0.00902    0.02368    0.00545
 60 H     0.00694   -0.00609    0.00700
 61 H     0.02617    0.05157   -0.02912
 62 H     0.02013    0.03502   -0.00122
 63 H     0.04987    0.07354   -0.09496
 64 H    -0.02720    0.01920   -0.02826
 65 O    -0.06440    0.00999    0.01104
 66 O    -0.07479   -0.32737   -0.32072
 67 O     0.00599    0.02396   -0.00880
 68 O    -0.08935    0.15917   -0.28868
 69 O     0.03108   -0.07070    0.00823
 70 O     0.03104    0.05810   -0.00683
 71 O     0.11300   -0.03396   -0.01719
 72 O    -0.09403   -0.01577    0.02690

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.178491    1.497731   14.204035    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453205    3.712883   14.190884    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742021    1.495756   14.207496    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.030627    3.713026   14.195914    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.322251    4.466138   16.302751    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.025578    2.253401   16.345595    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.745081    4.464382   16.276570    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.469731    2.254726   16.336727    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740606    5.940482   14.198155    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028095    8.169418   14.195241    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.310349    5.940895   14.201825    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.594691    8.172242   14.194607    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.604214    6.697855   16.295487    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.314488    8.927496   16.302288    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031620    6.698613   16.291986    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304386    1.495298   14.207085    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595478    3.715602   14.193876    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172171    4.468898   16.287451    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.601797    2.241756   16.297183    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.171774    5.942992   14.193799    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456945    8.168938   14.190189    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745255    8.919168   16.287602    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.455927    6.697030   16.293446    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.177945    8.925103   16.283251    ( 0.0000,  0.0000,  0.0000)
  48 H      0.274176    1.238175   20.071730    ( 0.0000,  0.0000,  0.0000)
  49 H      7.156643    2.104454   19.049965    ( 0.0000,  0.0000,  0.0000)
  50 H      5.808496    2.188990   20.762936    ( 0.0000,  0.0000,  0.0000)
  51 H      2.860928    4.178110   19.652997    ( 0.0000,  0.0000,  0.0000)
  52 H      3.815862    3.742213   18.320735    ( 0.0000,  0.0000,  0.0000)
  53 H      0.685342    3.564590   20.072682    ( 0.0000,  0.0000,  0.0000)
  54 H      0.909118    4.702458   19.020801    ( 0.0000,  0.0000,  0.0000)
  55 H      4.437251    1.356601   20.667212    ( 0.0000,  0.0000,  0.0000)
  56 H      4.306716    3.171886   20.069139    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433684    5.888352   20.808232    ( 0.0000,  0.0000,  0.0000)
  58 H      6.721453    6.608048   20.956675    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813754    8.697008   20.048261    ( 0.0000,  0.0000,  0.0000)
  60 H      4.019153    8.771836   19.030973    ( 0.0000,  0.0000,  0.0000)
  61 H      0.621859    7.876055   20.421894    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982967    8.500172   18.970599    ( 0.0000,  0.0000,  0.0000)
  63 H      4.708757    5.631448   20.280625    ( 0.0000,  0.0000,  0.0000)
  64 H      4.577438    7.180628   20.552343    ( 0.0000,  0.0000,  0.0000)
  65 O      7.442338    2.112760   20.004308    ( 0.0000,  0.0000,  0.0000)
  66 O      3.840583    4.013531   19.363958    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107283    8.700974   19.937223    ( 0.0000,  0.0000,  0.0000)
  68 O      4.803989    2.287355   20.870952    ( 0.0000,  0.0000,  0.0000)
  69 O      0.009509    6.749681   21.079153    ( 0.0000,  0.0000,  0.0000)
  70 O      3.835748    8.738527   20.008570    ( 0.0000,  0.0000,  0.0000)
  71 O      1.184218    4.444522   19.944428    ( 0.0000,  0.0000,  0.0000)
  72 O      5.069001    6.357978   20.843791    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:11:39  -5.41   +inf  -266.655365    2             
iter:   2  19:12:42  -5.21  -3.62  -266.655248    2             
iter:   3  19:13:45  -6.13  -3.70  -266.653875    2             
iter:   4  19:14:48  -6.53  -4.66  -266.653844    2             
iter:   5  19:15:51  -7.51  -4.78  -266.653851    2             

Converged after 5 iterations.

Dipole moment: (31.422320, 25.423085, -0.007308) |e|*Ang

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

Kinetic:       -620.804491
Potential:     +465.403703
External:        +0.000000
XC:            -121.916445
Entropy (-ST):   -0.551744
Local:          +10.939253
--------------------------
Free energy:   -266.929723
Extrapolated:  -266.653851

Fermi level: -2.32784

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.57068    0.22974
  0   295     -2.53693    0.22251
  0   296     -2.51209    0.21581
  0   297     -2.36536    0.14818

  1   294     -2.63249    0.23866
  1   295     -2.60828    0.23573
  1   296     -2.56655    0.22896
  1   297     -2.45255    0.19420



Forces in eV/Ang:
  0 Cu    0.00115    0.00090    0.04155
  1 Cu    0.00067    0.00004    0.04733
  2 Cu   -0.00064   -0.00145    0.04235
  3 Cu    0.00244    0.00211    0.04578
  4 Cu    0.00966   -0.00090   -0.01336
  5 Cu    0.00832    0.01977   -0.00962
  6 Cu    0.00750   -0.00129   -0.02319
  7 Cu    0.00373    0.01521    0.00249
  8 Cu   -0.01689   -0.00835   -0.01123
  9 Cu   -0.00027    0.00143   -0.00112
 10 Cu   -0.00127   -0.00141   -0.00884
 11 Cu   -0.00354    0.00049   -0.00107
 12 Cu   -0.02074   -0.01045    0.01034
 13 Cu    0.01636   -0.02748   -0.06252
 14 Cu   -0.00505    0.01064   -0.06415
 15 Cu   -0.02059   -0.02629   -0.06342
 16 Cu   -0.00041    0.00231    0.04412
 17 Cu    0.00209    0.00074    0.03851
 18 Cu   -0.00052    0.00267    0.04111
 19 Cu   -0.00038    0.00088    0.04191
 20 Cu    0.00390   -0.00061   -0.01617
 21 Cu    0.00714    0.01220   -0.01607
 22 Cu   -0.00149    0.01335   -0.01805
 23 Cu   -0.00189    0.01805   -0.02449
 24 Cu   -0.00017    0.00607    0.00817
 25 Cu    0.00326    0.00154    0.00013
 26 Cu   -0.00240   -0.00290    0.00887
 27 Cu   -0.00038   -0.00852    0.01676
 28 Cu    0.00105   -0.00401    0.01955
 29 Cu   -0.01208   -0.00936    0.00407
 30 Cu    0.00064    0.00100    0.04577
 31 Cu   -0.00236   -0.00048    0.04124
 32 Cu    0.00489    0.02156    0.01550
 33 Cu   -0.00036    0.00079   -0.03689
 34 Cu    0.01373   -0.00894   -0.01223
 35 Cu    0.00008   -0.00158   -0.00027
 36 Cu    0.01444   -0.00694    0.01820
 37 Cu   -0.00381    0.00113    0.02017
 38 Cu    0.00194    0.00514    0.04399
 39 Cu   -0.00086   -0.00038    0.04451
 40 Cu    0.00103    0.00910   -0.02607
 41 Cu    0.01241    0.00330   -0.02709
 42 Cu    0.00974    0.01150   -0.02913
 43 Cu   -0.00394    0.00199    0.00106
 44 Cu   -0.00328    0.00478    0.00850
 45 Cu   -0.00197    0.01114    0.02236
 46 Cu    0.00750   -0.00797    0.01342
 47 Cu   -0.00692   -0.00396    0.01752
 48 H    -0.05349    0.00956    0.02077
 49 H     0.05369    0.02103   -0.05286
 50 H    -0.05909    0.11991   -0.20222
 51 H    -0.06373   -0.11621   -0.20425
 52 H     0.05798    0.25644    1.19404
 53 H     0.05785    0.00218   -0.01671
 54 H     0.03938    0.00633   -0.02158
 55 H    -0.09516    0.09055   -0.19274
 56 H     0.12413   -0.37839   -0.06492
 57 H    -0.00758   -0.00147   -0.00330
 58 H    -0.00291   -0.02799   -0.00759
 59 H     0.01155    0.02340    0.00468
 60 H     0.00820   -0.00624   -0.00084
 61 H     0.02679    0.05129   -0.02938
 62 H     0.01957    0.03416   -0.00523
 63 H     0.04811    0.06980   -0.09767
 64 H    -0.02693    0.01857   -0.02827
 65 O    -0.06434    0.00934    0.01021
 66 O    -0.07453   -0.32710   -0.31934
 67 O     0.00661    0.02447   -0.00593
 68 O    -0.08964    0.15764   -0.29040
 69 O     0.02265   -0.06331    0.01010
 70 O     0.02793    0.05761   -0.00127
 71 O     0.11374   -0.03551   -0.01927
 72 O    -0.09168   -0.01311    0.02880

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.178471    1.497734   14.204056    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453203    3.712960   14.190621    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741992    1.495830   14.207418    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.030592    3.713086   14.195646    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.322172    4.466241   16.302583    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.025411    2.253740   16.345693    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.745028    4.464145   16.277337    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.469734    2.254993   16.336685    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740591    5.940573   14.197993    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028089    8.169564   14.195217    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.310322    5.940925   14.201801    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.594647    8.172230   14.194618    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.604194    6.697973   16.295531    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.314406    8.927677   16.302317    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031522    6.698715   16.291798    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304335    1.495293   14.207136    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595454    3.715556   14.193848    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172155    4.469022   16.287268    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.601757    2.241791   16.297126    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.171769    5.943040   14.193772    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456867    8.169091   14.190150    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745195    8.919362   16.287534    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.455969    6.697147   16.293265    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.177907    8.925297   16.283251    ( 0.0000,  0.0000,  0.0000)
  48 H      0.274116    1.238137   20.071816    ( 0.0000,  0.0000,  0.0000)
  49 H      7.156497    2.104330   19.050024    ( 0.0000,  0.0000,  0.0000)
  50 H      5.808487    2.188832   20.762846    ( 0.0000,  0.0000,  0.0000)
  51 H      2.861060    4.177909   19.653470    ( 0.0000,  0.0000,  0.0000)
  52 H      3.816194    3.741380   18.320608    ( 0.0000,  0.0000,  0.0000)
  53 H      0.685584    3.564615   20.072595    ( 0.0000,  0.0000,  0.0000)
  54 H      0.908917    4.702678   19.020773    ( 0.0000,  0.0000,  0.0000)
  55 H      4.437416    1.356609   20.666858    ( 0.0000,  0.0000,  0.0000)
  56 H      4.306163    3.172569   20.068855    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433688    5.888444   20.808359    ( 0.0000,  0.0000,  0.0000)
  58 H      6.721377    6.607872   20.956596    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813765    8.696980   20.048312    ( 0.0000,  0.0000,  0.0000)
  60 H      4.019165    8.771740   19.031074    ( 0.0000,  0.0000,  0.0000)
  61 H      0.621816    7.875942   20.421906    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982993    8.500005   18.970677    ( 0.0000,  0.0000,  0.0000)
  63 H      4.708914    5.631383   20.280878    ( 0.0000,  0.0000,  0.0000)
  64 H      4.577371    7.180574   20.552248    ( 0.0000,  0.0000,  0.0000)
  65 O      7.442505    2.112841   20.004314    ( 0.0000,  0.0000,  0.0000)
  66 O      3.840582    4.013027   19.364208    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107231    8.700865   19.937124    ( 0.0000,  0.0000,  0.0000)
  68 O      4.804227    2.287022   20.871555    ( 0.0000,  0.0000,  0.0000)
  69 O      0.009817    6.749340   21.079090    ( 0.0000,  0.0000,  0.0000)
  70 O      3.835869    8.738275   20.008385    ( 0.0000,  0.0000,  0.0000)
  71 O      1.184240    4.444636   19.944445    ( 0.0000,  0.0000,  0.0000)
  72 O      5.068963    6.357926   20.843782    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:19:38  -5.31   +inf  -266.654469    3             
iter:   2  19:20:41  -5.19  -3.61  -266.654311    2             
iter:   3  19:21:44  -6.12  -3.68  -266.652888    2             
iter:   4  19:22:47  -6.22  -4.56  -266.652839    2             
iter:   5  19:23:50  -7.47  -4.66  -266.652837    2             

Converged after 5 iterations.

Dipole moment: (31.405571, 25.411022, -0.008777) |e|*Ang

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

Kinetic:       -620.748211
Potential:     +465.358107
External:        +0.000000
XC:            -121.927432
Entropy (-ST):   -0.551740
Local:          +10.940569
--------------------------
Free energy:   -266.928707
Extrapolated:  -266.652837

Fermi level: -2.32900

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.57192    0.22976
  0   295     -2.53810    0.22251
  0   296     -2.51323    0.21581
  0   297     -2.36655    0.14819

  1   294     -2.63373    0.23867
  1   295     -2.60942    0.23573
  1   296     -2.56773    0.22896
  1   297     -2.45368    0.19419



Forces in eV/Ang:
  0 Cu    0.00118    0.00112    0.04129
  1 Cu    0.00070   -0.00022    0.04711
  2 Cu   -0.00066   -0.00126    0.04220
  3 Cu    0.00243    0.00185    0.04555
  4 Cu    0.00969   -0.00122   -0.01387
  5 Cu    0.00817    0.01997   -0.00996
  6 Cu    0.00773   -0.00176   -0.02331
  7 Cu    0.00392    0.01540    0.00222
  8 Cu   -0.01708   -0.00782   -0.01138
  9 Cu    0.00009    0.00156    0.00107
 10 Cu   -0.00110   -0.00120   -0.00856
 11 Cu   -0.00391    0.00063    0.00125
 12 Cu   -0.02069   -0.01051    0.01027
 13 Cu    0.01741   -0.02859   -0.06347
 14 Cu   -0.00493    0.01327   -0.06898
 15 Cu   -0.02113   -0.02695   -0.06390
 16 Cu   -0.00036    0.00212    0.04392
 17 Cu    0.00207    0.00095    0.03836
 18 Cu   -0.00050    0.00248    0.04085
 19 Cu   -0.00035    0.00113    0.04165
 20 Cu    0.00390   -0.00030   -0.01624
 21 Cu    0.00723    0.01225   -0.01636
 22 Cu   -0.00151    0.01321   -0.01799
 23 Cu   -0.00187    0.01683   -0.02223
 24 Cu   -0.00026    0.00551    0.00835
 25 Cu    0.00333    0.00151    0.00033
 26 Cu   -0.00241   -0.00244    0.00902
 27 Cu   -0.00048   -0.00865    0.01594
 28 Cu    0.00120   -0.00443    0.01883
 29 Cu   -0.01197   -0.00983    0.00405
 30 Cu    0.00063    0.00119    0.04564
 31 Cu   -0.00238   -0.00070    0.04113
 32 Cu    0.00480    0.02172    0.01567
 33 Cu   -0.00064    0.00040   -0.03708
 34 Cu    0.01384   -0.00839   -0.01233
 35 Cu    0.00008   -0.00140   -0.00016
 36 Cu    0.01446   -0.00706    0.01816
 37 Cu   -0.00400    0.00165    0.01975
 38 Cu    0.00187    0.00496    0.04378
 39 Cu   -0.00087   -0.00013    0.04425
 40 Cu    0.00093    0.00936   -0.02618
 41 Cu    0.01241    0.00372   -0.02731
 42 Cu    0.00964    0.01157   -0.02943
 43 Cu   -0.00403    0.00186    0.00125
 44 Cu   -0.00294    0.00417    0.00873
 45 Cu   -0.00175    0.01072    0.02164
 46 Cu    0.00742   -0.00856    0.01336
 47 Cu   -0.00708   -0.00457    0.01683
 48 H    -0.05325    0.01005    0.02042
 49 H     0.05460    0.02104   -0.05069
 50 H    -0.05507    0.11811   -0.20018
 51 H    -0.06678   -0.11654   -0.20556
 52 H     0.05642    0.25711    1.19797
 53 H     0.05681    0.00086   -0.01630
 54 H     0.04125    0.00495   -0.01633
 55 H    -0.09320    0.08916   -0.18966
 56 H     0.12519   -0.37921   -0.06427
 57 H     0.00185   -0.01996   -0.00879
 58 H     0.00870   -0.02723   -0.00598
 59 H     0.01553    0.02309    0.00367
 60 H     0.00997   -0.00637   -0.01210
 61 H     0.02796    0.05106   -0.02992
 62 H     0.01869    0.03279   -0.01146
 63 H     0.04519    0.06371   -0.10222
 64 H    -0.02659    0.01775   -0.02832
 65 O    -0.06447    0.00820    0.00816
 66 O    -0.07221   -0.32741   -0.31851
 67 O     0.00738    0.02508    0.00002
 68 O    -0.09157    0.15514   -0.29240
 69 O     0.00390   -0.04762    0.01406
 70 O     0.02186    0.05671    0.00902
 71 O     0.11453   -0.03579   -0.02401
 72 O    -0.08750   -0.00749    0.03301

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.178445    1.497746   14.204084    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453214    3.713064   14.190336    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741959    1.495926   14.207329    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.030533    3.713170   14.195355    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.322070    4.466371   16.302371    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.025215    2.254146   16.345817    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.744962    4.463861   16.278317    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.469720    2.255306   16.336631    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740571    5.940655   14.197840    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028079    8.169738   14.195194    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.310288    5.940962   14.201775    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.594592    8.172221   14.194638    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.604167    6.698120   16.295576    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.314305    8.927898   16.302347    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031394    6.698829   16.291561    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304271    1.495296   14.207203    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595423    3.715502   14.193816    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172136    4.469177   16.287038    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.601706    2.241841   16.297049    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.171763    5.943099   14.193743    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456775    8.169272   14.190110    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745123    8.919600   16.287441    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456026    6.697277   16.293036    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.177858    8.925530   16.283246    ( 0.0000,  0.0000,  0.0000)
  48 H      0.274036    1.238090   20.071923    ( 0.0000,  0.0000,  0.0000)
  49 H      7.156329    2.104179   19.050088    ( 0.0000,  0.0000,  0.0000)
  50 H      5.808485    2.188626   20.762734    ( 0.0000,  0.0000,  0.0000)
  51 H      2.861234    4.177618   19.654006    ( 0.0000,  0.0000,  0.0000)
  52 H      3.816625    3.740359   18.320443    ( 0.0000,  0.0000,  0.0000)
  53 H      0.685879    3.564650   20.072491    ( 0.0000,  0.0000,  0.0000)
  54 H      0.908686    4.702947   19.020756    ( 0.0000,  0.0000,  0.0000)
  55 H      4.437631    1.356605   20.666431    ( 0.0000,  0.0000,  0.0000)
  56 H      4.305479    3.173384   20.068479    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433722    5.888498   20.808503    ( 0.0000,  0.0000,  0.0000)
  58 H      6.721318    6.607655   20.956506    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813795    8.696946   20.048368    ( 0.0000,  0.0000,  0.0000)
  60 H      4.019187    8.771616   19.031138    ( 0.0000,  0.0000,  0.0000)
  61 H      0.621767    7.875803   20.421920    ( 0.0000,  0.0000,  0.0000)
  62 H      0.983024    8.499798   18.970751    ( 0.0000,  0.0000,  0.0000)
  63 H      4.709100    5.631282   20.281164    ( 0.0000,  0.0000,  0.0000)
  64 H      4.577286    7.180499   20.552129    ( 0.0000,  0.0000,  0.0000)
  65 O      7.442709    2.112939   20.004318    ( 0.0000,  0.0000,  0.0000)
  66 O      3.840572    4.012391   19.364538    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107173    8.700739   19.937005    ( 0.0000,  0.0000,  0.0000)
  68 O      4.804541    2.286583   20.872311    ( 0.0000,  0.0000,  0.0000)
  69 O      0.010198    6.748924   21.079009    ( 0.0000,  0.0000,  0.0000)
  70 O      3.836009    8.737965   20.008171    ( 0.0000,  0.0000,  0.0000)
  71 O      1.184281    4.444741   19.944472    ( 0.0000,  0.0000,  0.0000)
  72 O      5.068915    6.357854   20.843764    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:28:55  -5.21   +inf  -266.653177    3             
iter:   2  19:29:58  -5.22  -3.62  -266.652980    2             
iter:   3  19:31:01  -6.15  -3.68  -266.651614    2             
iter:   4  19:32:04  -5.92  -4.48  -266.651545    2             
iter:   5  19:33:07  -7.31  -4.57  -266.651527    2             
iter:   6  19:34:10  -7.09  -4.80  -266.651503    2             
iter:   7  19:35:14  -7.51  -4.90  -266.651517    2             

Converged after 7 iterations.

Dipole moment: (31.384105, 25.396662, -0.010244) |e|*Ang

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

Kinetic:       -620.790850
Potential:     +465.405136
External:        +0.000000
XC:            -121.928572
Entropy (-ST):   -0.551741
Local:          +10.938639
--------------------------
Free energy:   -266.927388
Extrapolated:  -266.651517

Fermi level: -2.33036

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.57339    0.22978
  0   295     -2.53941    0.22249
  0   296     -2.51459    0.21580
  0   297     -2.36789    0.14818

  1   294     -2.63518    0.23868
  1   295     -2.61074    0.23572
  1   296     -2.56910    0.22897
  1   297     -2.45491    0.19413



Forces in eV/Ang:
  0 Cu    0.00111    0.00121    0.04190
  1 Cu    0.00136   -0.00025    0.04721
  2 Cu   -0.00153   -0.00131    0.04180
  3 Cu    0.00176    0.00177    0.04565
  4 Cu    0.00967   -0.00146   -0.01635
  5 Cu    0.00803    0.01929   -0.01137
  6 Cu    0.00820   -0.00169   -0.02547
  7 Cu    0.00393    0.01467    0.00081
  8 Cu   -0.01583   -0.00757   -0.01259
  9 Cu    0.00082    0.00261    0.00269
 10 Cu   -0.00117   -0.00110   -0.00840
 11 Cu   -0.00458    0.00184    0.00309
 12 Cu   -0.02041   -0.00956    0.01139
 13 Cu    0.01684   -0.02872   -0.06208
 14 Cu   -0.00452    0.01456   -0.06979
 15 Cu   -0.02063   -0.02718   -0.06252
 16 Cu    0.00008    0.00203    0.04404
 17 Cu    0.00209    0.00124    0.03819
 18 Cu   -0.00049    0.00252    0.04117
 19 Cu    0.00040    0.00119    0.04220
 20 Cu    0.00408   -0.00059   -0.01714
 21 Cu    0.00783    0.01336   -0.01806
 22 Cu   -0.00165    0.01399   -0.01885
 23 Cu   -0.00168    0.01618   -0.02096
 24 Cu   -0.00092    0.00462    0.00723
 25 Cu    0.00360    0.00181   -0.00010
 26 Cu   -0.00244   -0.00415    0.00767
 27 Cu   -0.00081   -0.00963    0.01624
 28 Cu    0.00001   -0.00486    0.01970
 29 Cu   -0.01139   -0.01047    0.00431
 30 Cu    0.00158    0.00115    0.04525
 31 Cu   -0.00237   -0.00107    0.04053
 32 Cu    0.00483    0.02120    0.01374
 33 Cu   -0.00115    0.00037   -0.03926
 34 Cu    0.01242   -0.00791   -0.01326
 35 Cu   -0.00023    0.00060   -0.00042
 36 Cu    0.01365   -0.00625    0.01937
 37 Cu   -0.00432    0.00364    0.02151
 38 Cu    0.00142    0.00486    0.04379
 39 Cu   -0.00163   -0.00003    0.04471
 40 Cu    0.00059    0.00926   -0.02711
 41 Cu    0.01244    0.00397   -0.02781
 42 Cu    0.00913    0.01264   -0.03124
 43 Cu   -0.00470    0.00231    0.00073
 44 Cu   -0.00239    0.00345    0.00757
 45 Cu   -0.00195    0.01138    0.02178
 46 Cu    0.00688   -0.00892    0.01359
 47 Cu   -0.00599   -0.00517    0.01758
 48 H    -0.05288    0.01115    0.01942
 49 H     0.05650    0.02167   -0.04811
 50 H    -0.04974    0.11675   -0.19800
 51 H    -0.07299   -0.11522   -0.20979
 52 H     0.05336    0.26147    1.20224
 53 H     0.05399   -0.00171   -0.01606
 54 H     0.04471    0.00215   -0.01029
 55 H    -0.09166    0.08780   -0.18465
 56 H     0.13063   -0.38593   -0.05865
 57 H     0.01194   -0.04178   -0.01617
 58 H     0.02209   -0.02466   -0.00344
 59 H     0.01973    0.02306    0.00268
 60 H     0.01107   -0.00598   -0.02378
 61 H     0.02956    0.05197   -0.03045
 62 H     0.01747    0.03207   -0.01866
 63 H     0.04131    0.05725   -0.10882
 64 H    -0.02569    0.01703   -0.02793
 65 O    -0.06381    0.00845    0.00278
 66 O    -0.08043   -0.29918   -0.35961
 67 O     0.00734    0.02685    0.01326
 68 O    -0.11157    0.17639   -0.31036
 69 O    -0.03830   -0.01380    0.02142
 70 O     0.01079    0.05862    0.02785
 71 O     0.11620   -0.03070   -0.03613
 72 O    -0.08147    0.00892    0.04128

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.178420    1.497771   14.204115    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453245    3.713207   14.190043    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741919    1.496051   14.207227    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.030440    3.713289   14.195054    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.321942    4.466537   16.302114    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.024984    2.254630   16.345986    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.744884    4.463520   16.279579    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.469688    2.255666   16.336574    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740546    5.940720   14.197714    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028061    8.169939   14.195166    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.310247    5.941009   14.201744    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.594526    8.172206   14.194662    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.604130    6.698297   16.295626    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.314174    8.928164   16.302383    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031232    6.698951   16.291269    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304183    1.495311   14.207287    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595381    3.715448   14.193779    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172109    4.469371   16.286757    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.601638    2.241920   16.296961    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.171751    5.943172   14.193708    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456669    8.169481   14.190061    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745036    8.919890   16.287320    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456097    6.697418   16.292754    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.177801    8.925806   16.283240    ( 0.0000,  0.0000,  0.0000)
  48 H      0.273931    1.238039   20.072051    ( 0.0000,  0.0000,  0.0000)
  49 H      7.156148    2.104001   19.050168    ( 0.0000,  0.0000,  0.0000)
  50 H      5.808517    2.188357   20.762601    ( 0.0000,  0.0000,  0.0000)
  51 H      2.861428    4.177219   19.654591    ( 0.0000,  0.0000,  0.0000)
  52 H      3.817166    3.739146   18.320173    ( 0.0000,  0.0000,  0.0000)
  53 H      0.686214    3.564683   20.072370    ( 0.0000,  0.0000,  0.0000)
  54 H      0.908442    4.703256   19.020782    ( 0.0000,  0.0000,  0.0000)
  55 H      4.437912    1.356585   20.665944    ( 0.0000,  0.0000,  0.0000)
  56 H      4.304663    3.174320   20.068018    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433844    5.888393   20.808625    ( 0.0000,  0.0000,  0.0000)
  58 H      6.721348    6.607408   20.956419    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813871    8.696910   20.048424    ( 0.0000,  0.0000,  0.0000)
  60 H      4.019225    8.771465   19.031094    ( 0.0000,  0.0000,  0.0000)
  61 H      0.621720    7.875640   20.421933    ( 0.0000,  0.0000,  0.0000)
  62 H      0.983055    8.499544   18.970780    ( 0.0000,  0.0000,  0.0000)
  63 H      4.709295    5.631104   20.281451    ( 0.0000,  0.0000,  0.0000)
  64 H      4.577180    7.180397   20.551985    ( 0.0000,  0.0000,  0.0000)
  65 O      7.442956    2.113055   20.004290    ( 0.0000,  0.0000,  0.0000)
  66 O      3.840515    4.011761   19.364752    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107107    8.700603   19.936935    ( 0.0000,  0.0000,  0.0000)
  68 O      4.804841    2.286127   20.873176    ( 0.0000,  0.0000,  0.0000)
  69 O      0.010439    6.748601   21.078944    ( 0.0000,  0.0000,  0.0000)
  70 O      3.836109    8.737599   20.008024    ( 0.0000,  0.0000,  0.0000)
  71 O      1.184343    4.444864   19.944448    ( 0.0000,  0.0000,  0.0000)
  72 O      5.068888    6.357841   20.843774    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:38:13  -5.56   +inf  -266.650162    3             
iter:   2  19:39:16  -6.11  -3.99  -266.650173    2             
iter:   3  19:40:19  -6.84  -4.09  -266.649955    2             
iter:   4  19:41:22  -6.19  -4.47  -266.649940    2             
iter:   5  19:42:25  -7.06  -4.58  -266.649913    2             
iter:   6  19:43:28  -7.07  -4.86  -266.649904    2             
iter:   7  19:44:31  -7.12  -4.88  -266.649916    2             
iter:   8  19:45:34  -8.25  -5.07  -266.649916    2             

Converged after 8 iterations.

Dipole moment: (31.375085, 25.379065, -0.012254) |e|*Ang

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

Kinetic:       -620.768071
Potential:     +465.390103
External:        +0.000000
XC:            -121.933457
Entropy (-ST):   -0.551731
Local:          +10.937375
--------------------------
Free energy:   -266.925781
Extrapolated:  -266.649916

Fermi level: -2.33222

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.57534    0.22979
  0   295     -2.54132    0.22250
  0   296     -2.51636    0.21578
  0   297     -2.36977    0.14819

  1   294     -2.63712    0.23868
  1   295     -2.61259    0.23572
  1   296     -2.57096    0.22896
  1   297     -2.45663    0.19407



Forces in eV/Ang:
  0 Cu    0.00122    0.00075    0.04018
  1 Cu    0.00072   -0.00083    0.04608
  2 Cu   -0.00069   -0.00180    0.04111
  3 Cu    0.00248    0.00122    0.04455
  4 Cu    0.00966   -0.00188   -0.01659
  5 Cu    0.00774    0.01968   -0.01190
  6 Cu    0.00853   -0.00237   -0.02478
  7 Cu    0.00432    0.01506    0.00037
  8 Cu   -0.01718   -0.00655   -0.01275
  9 Cu    0.00128    0.00229    0.00494
 10 Cu   -0.00099    0.00016   -0.00840
 11 Cu   -0.00536    0.00132    0.00537
 12 Cu   -0.02067   -0.01063    0.01144
 13 Cu    0.01872   -0.03013   -0.06302
 14 Cu   -0.00476    0.01745   -0.07521
 15 Cu   -0.02225   -0.02794   -0.06315
 16 Cu   -0.00025    0.00268    0.04302
 17 Cu    0.00200    0.00139    0.03747
 18 Cu   -0.00043    0.00289    0.03972
 19 Cu   -0.00013    0.00159    0.04059
 20 Cu    0.00422   -0.00011   -0.01786
 21 Cu    0.00792    0.01354   -0.01885
 22 Cu   -0.00157    0.01388   -0.01926
 23 Cu   -0.00199    0.01391   -0.01875
 24 Cu   -0.00039    0.00495    0.00681
 25 Cu    0.00331    0.00152   -0.00116
 26 Cu   -0.00247   -0.00176    0.00742
 27 Cu   -0.00067   -0.00860    0.01603
 28 Cu    0.00082   -0.00408    0.01949
 29 Cu   -0.01227   -0.01062    0.00572
 30 Cu    0.00063    0.00065    0.04455
 31 Cu   -0.00243   -0.00119    0.04028
 32 Cu    0.00462    0.02139    0.01506
 33 Cu   -0.00152   -0.00009   -0.03852
 34 Cu    0.01356   -0.00700   -0.01336
 35 Cu   -0.00006   -0.00090   -0.00123
 36 Cu    0.01423   -0.00736    0.01919
 37 Cu   -0.00446    0.00325    0.02068
 38 Cu    0.00170    0.00552    0.04289
 39 Cu   -0.00103    0.00036    0.04319
 40 Cu    0.00033    0.00961   -0.02780
 41 Cu    0.01241    0.00436   -0.02922
 42 Cu    0.00891    0.01281   -0.03190
 43 Cu   -0.00419    0.00179   -0.00030
 44 Cu   -0.00278    0.00350    0.00725
 45 Cu   -0.00180    0.01139    0.02252
 46 Cu    0.00742   -0.00928    0.01483
 47 Cu   -0.00693   -0.00472    0.01753
 48 H    -0.05216    0.01155    0.01872
 49 H     0.05768    0.02186   -0.04654
 50 H    -0.04571    0.11533   -0.19517
 51 H    -0.07851   -0.11426   -0.21304
 52 H     0.05010    0.26446    1.20761
 53 H     0.05165   -0.00401   -0.01543
 54 H     0.04681    0.00080   -0.00653
 55 H    -0.09024    0.08537   -0.17985
 56 H     0.13343   -0.38748   -0.05687
 57 H     0.01665   -0.05156   -0.01924
 58 H     0.02881   -0.02374   -0.00201
 59 H     0.02124    0.02251    0.00180
 60 H     0.01089   -0.00637   -0.02721
 61 H     0.03091    0.05237   -0.03092
 62 H     0.01695    0.03181   -0.02137
 63 H     0.03948    0.05471   -0.11128
 64 H    -0.02582    0.01714   -0.02815
 65 O    -0.06469    0.00809    0.00092
 66 O    -0.07645   -0.29255   -0.37151
 67 O     0.00725    0.02692    0.01760
 68 O    -0.11741    0.18011   -0.31901
 69 O    -0.05310   -0.00214    0.02418
 70 O     0.00811    0.05996    0.03210
 71 O     0.11748   -0.02813   -0.04005
 72 O    -0.07856    0.01232    0.04454

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.178389    1.497819   14.204149    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453309    3.713394   14.189761    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741872    1.496217   14.207113    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.030296    3.713446   14.194763    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.321780    4.466739   16.301805    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.024720    2.255197   16.346212    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.744790    4.463110   16.281194    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.469621    2.256071   16.336512    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740514    5.940741   14.197644    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028035    8.170172   14.195130    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.310195    5.941066   14.201703    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.594444    8.172198   14.194689    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.604081    6.698514   16.295680    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.314013    8.928489   16.302425    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031023    6.699079   16.290921    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304070    1.495349   14.207392    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595328    3.715387   14.193732    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172076    4.469603   16.286414    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.601552    2.242032   16.296851    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.171736    5.943260   14.193661    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456546    8.169724   14.190002    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.744932    8.920243   16.287170    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456191    6.697565   16.292416    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.177730    8.926132   16.283232    ( 0.0000,  0.0000,  0.0000)
  48 H      0.273795    1.237985   20.072200    ( 0.0000,  0.0000,  0.0000)
  49 H      7.155968    2.103796   19.050269    ( 0.0000,  0.0000,  0.0000)
  50 H      5.808607    2.188012   20.762444    ( 0.0000,  0.0000,  0.0000)
  51 H      2.861617    4.176682   19.655204    ( 0.0000,  0.0000,  0.0000)
  52 H      3.817841    3.737734   18.319754    ( 0.0000,  0.0000,  0.0000)
  53 H      0.686578    3.564700   20.072235    ( 0.0000,  0.0000,  0.0000)
  54 H      0.908202    4.703602   19.020883    ( 0.0000,  0.0000,  0.0000)
  55 H      4.438272    1.356544   20.665406    ( 0.0000,  0.0000,  0.0000)
  56 H      4.303699    3.175381   20.067451    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434093    5.888042   20.808704    ( 0.0000,  0.0000,  0.0000)
  58 H      6.721520    6.607131   20.956344    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814010    8.696871   20.048475    ( 0.0000,  0.0000,  0.0000)
  60 H      4.019280    8.771279   19.030900    ( 0.0000,  0.0000,  0.0000)
  61 H      0.621683    7.875453   20.421942    ( 0.0000,  0.0000,  0.0000)
  62 H      0.983085    8.499238   18.970743    ( 0.0000,  0.0000,  0.0000)
  63 H      4.709488    5.630820   20.281712    ( 0.0000,  0.0000,  0.0000)
  64 H      4.577045    7.180266   20.551810    ( 0.0000,  0.0000,  0.0000)
  65 O      7.443243    2.113193   20.004207    ( 0.0000,  0.0000,  0.0000)
  66 O      3.840434    4.011175   19.364756    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107031    8.700462   19.936950    ( 0.0000,  0.0000,  0.0000)
  68 O      4.805091    2.285664   20.874146    ( 0.0000,  0.0000,  0.0000)
  69 O      0.010424    6.748460   21.078912    ( 0.0000,  0.0000,  0.0000)
  70 O      3.836146    8.737181   20.007981    ( 0.0000,  0.0000,  0.0000)
  71 O      1.184434    4.445024   19.944348    ( 0.0000,  0.0000,  0.0000)
  72 O      5.068898    6.357908   20.843832    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:47:17  -5.28   +inf  -266.648353    2             
iter:   2  19:48:20  -6.67  -4.22  -266.648145    2             
iter:   3  19:49:23  -5.71  -4.36  -266.648037    2             
iter:   4  19:50:26  -6.93  -4.53  -266.648066    2             
iter:   5  19:51:29  -7.30  -4.51  -266.648027    1             
iter:   6  19:52:33  -6.88  -4.72  -266.648017    2             
iter:   7  19:53:36  -6.96  -4.92  -266.648015    2             
iter:   8  19:54:39  -7.74  -4.97  -266.648018    2             

Converged after 8 iterations.

Dipole moment: (31.386212, 25.355426, -0.015084) |e|*Ang

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

Kinetic:       -620.700913
Potential:     +465.330282
External:        +0.000000
XC:            -121.937507
Entropy (-ST):   -0.551740
Local:          +10.935990
--------------------------
Free energy:   -266.923888
Extrapolated:  -266.648018

Fermi level: -2.33409

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.57735    0.22982
  0   295     -2.54308    0.22248
  0   296     -2.51826    0.21579
  0   297     -2.37166    0.14821

  1   294     -2.63912    0.23870
  1   295     -2.61437    0.23571
  1   296     -2.57285    0.22897
  1   297     -2.45853    0.19408



Forces in eV/Ang:
  0 Cu    0.00103    0.00188    0.04309
  1 Cu    0.00179   -0.00005    0.04812
  2 Cu   -0.00224   -0.00074    0.04197
  3 Cu    0.00133    0.00191    0.04659
  4 Cu    0.00958   -0.00195   -0.01900
  5 Cu    0.00806    0.01975   -0.01205
  6 Cu    0.00829   -0.00220   -0.02697
  7 Cu    0.00369    0.01509    0.00018
  8 Cu   -0.01449   -0.00663   -0.01382
  9 Cu    0.00085    0.00158    0.00675
 10 Cu   -0.00137   -0.00148   -0.00782
 11 Cu   -0.00475    0.00127    0.00756
 12 Cu   -0.01907   -0.01033    0.01324
 13 Cu    0.01763   -0.03242   -0.06178
 14 Cu   -0.00414    0.01912   -0.08157
 15 Cu   -0.02065   -0.02997   -0.06119
 16 Cu    0.00016    0.00125    0.04466
 17 Cu    0.00213    0.00152    0.03831
 18 Cu   -0.00048    0.00194    0.04217
 19 Cu    0.00086    0.00112    0.04303
 20 Cu    0.00381   -0.00025   -0.01729
 21 Cu    0.00786    0.01367   -0.01988
 22 Cu   -0.00176    0.01369   -0.01901
 23 Cu   -0.00157    0.01492   -0.01870
 24 Cu   -0.00213    0.00357    0.00617
 25 Cu    0.00495    0.00228   -0.00113
 26 Cu   -0.00216   -0.00386    0.00696
 27 Cu   -0.00105   -0.01031    0.01496
 28 Cu   -0.00055   -0.00532    0.01941
 29 Cu   -0.00925   -0.01036    0.00571
 30 Cu    0.00237    0.00175    0.04542
 31 Cu   -0.00237   -0.00136    0.04069
 32 Cu    0.00482    0.02158    0.01333
 33 Cu   -0.00127   -0.00015   -0.04082
 34 Cu    0.01132   -0.00665   -0.01452
 35 Cu   -0.00024    0.00225   -0.00097
 36 Cu    0.01220   -0.00745    0.02069
 37 Cu   -0.00448    0.00570    0.02238
 38 Cu    0.00135    0.00408    0.04433
 39 Cu   -0.00213   -0.00004    0.04547
 40 Cu    0.00060    0.00980   -0.02733
 41 Cu    0.01237    0.00474   -0.02755
 42 Cu    0.00910    0.01294   -0.03316
 43 Cu   -0.00629    0.00276   -0.00030
 44 Cu   -0.00098    0.00273    0.00681
 45 Cu   -0.00202    0.01274    0.02209
 46 Cu    0.00467   -0.00856    0.01474
 47 Cu   -0.00502   -0.00594    0.01762
 48 H    -0.05108    0.01127    0.01826
 49 H     0.05788    0.02195   -0.04708
 50 H    -0.04713    0.11477   -0.19149
 51 H    -0.08469   -0.11319   -0.21691
 52 H     0.04620    0.26565    1.21078
 53 H     0.05018   -0.00484   -0.01520
 54 H     0.04705    0.00119   -0.00777
 55 H    -0.08885    0.08407   -0.17471
 56 H     0.13641   -0.38825   -0.05605
 57 H     0.01209   -0.04267   -0.01624
 58 H     0.02376   -0.02393   -0.00213
 59 H     0.01856    0.02179    0.00160
 60 H     0.00884   -0.00724   -0.02019
 61 H     0.03112    0.05256   -0.03081
 62 H     0.01731    0.03258   -0.01770
 63 H     0.04097    0.05856   -0.10824
 64 H    -0.02663    0.01838   -0.02860
 65 O    -0.06524    0.00780    0.00173
 66 O    -0.06891   -0.29519   -0.36731
 67 O     0.00700    0.02572    0.01429
 68 O    -0.11529    0.17732   -0.32599
 69 O    -0.04322   -0.01092    0.02215
 70 O     0.01159    0.06051    0.02386
 71 O     0.11938   -0.02846   -0.03742
 72 O    -0.07916    0.00570    0.04244

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.178372    1.497897   14.204181    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453416    3.713636   14.189521    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741815    1.496426   14.206988    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.030086    3.713656   14.194514    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.321583    4.466988   16.301444    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.024407    2.255849   16.346530    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.744680    4.462603   16.283293    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.469513    2.256507   16.336462    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740474    5.940703   14.197660    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027987    8.170436   14.195082    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.310141    5.941141   14.201650    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.594347    8.172183   14.194719    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.604014    6.698770   16.295733    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313801    8.928878   16.302476    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.030771    6.699207   16.290500    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303909    1.495420   14.207518    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595257    3.715340   14.193675    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172020    4.469884   16.286006    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.601440    2.242205   16.296730    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.171702    5.943372   14.193599    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456414    8.170002   14.189927    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.744806    8.920683   16.286980    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456295    6.697716   16.292007    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.177655    8.926512   16.283225    ( 0.0000,  0.0000,  0.0000)
  48 H      0.273613    1.237928   20.072379    ( 0.0000,  0.0000,  0.0000)
  49 H      7.155802    2.103563   19.050377    ( 0.0000,  0.0000,  0.0000)
  50 H      5.808748    2.187581   20.762251    ( 0.0000,  0.0000,  0.0000)
  51 H      2.861756    4.175943   19.655797    ( 0.0000,  0.0000,  0.0000)
  52 H      3.818695    3.736108   18.319129    ( 0.0000,  0.0000,  0.0000)
  53 H      0.686965    3.564691   20.072086    ( 0.0000,  0.0000,  0.0000)
  54 H      0.907979    4.703994   19.021069    ( 0.0000,  0.0000,  0.0000)
  55 H      4.438735    1.356487   20.664817    ( 0.0000,  0.0000,  0.0000)
  56 H      4.302562    3.176567   20.066726    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434463    5.887451   20.808750    ( 0.0000,  0.0000,  0.0000)
  58 H      6.721831    6.606816   20.956285    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814209    8.696832   20.048519    ( 0.0000,  0.0000,  0.0000)
  60 H      4.019338    8.771045   19.030574    ( 0.0000,  0.0000,  0.0000)
  61 H      0.621663    7.875245   20.421944    ( 0.0000,  0.0000,  0.0000)
  62 H      0.983120    8.498882   18.970650    ( 0.0000,  0.0000,  0.0000)
  63 H      4.709684    5.630429   20.281942    ( 0.0000,  0.0000,  0.0000)
  64 H      4.576861    7.180102   20.551590    ( 0.0000,  0.0000,  0.0000)
  65 O      7.443564    2.113356   20.004057    ( 0.0000,  0.0000,  0.0000)
  66 O      3.840389    4.010600   19.364515    ( 0.0000,  0.0000,  0.0000)
  67 O      1.106942    8.700309   19.937047    ( 0.0000,  0.0000,  0.0000)
  68 O      4.805297    2.285166   20.875229    ( 0.0000,  0.0000,  0.0000)
  69 O      0.010162    6.748480   21.078900    ( 0.0000,  0.0000,  0.0000)
  70 O      3.836135    8.736710   20.007999    ( 0.0000,  0.0000,  0.0000)
  71 O      1.184573    4.445229   19.944173    ( 0.0000,  0.0000,  0.0000)
  72 O      5.068936    6.358023   20.843931    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:56:39  -5.00   +inf  -266.646518    2             
iter:   2  19:57:42  -6.23  -4.07  -266.646099    2             
iter:   3  19:58:45  -6.42  -4.18  -266.645853    2             
iter:   4  19:59:48  -5.48  -4.29  -266.645819    2             
iter:   5  20:00:51  -6.78  -4.41  -266.645731    2             
iter:   6  20:01:54  -6.67  -4.65  -266.645707    2             
iter:   7  20:02:57  -6.87  -4.83  -266.645708    2             
iter:   8  20:04:01  -7.19  -4.86  -266.645725    2             
iter:   9  20:05:04  -6.89  -4.91  -266.645712    2             
iter:  10  20:06:07  -8.70  -5.12  -266.645707    2             

Converged after 10 iterations.

Dipole moment: (31.416854, 25.326345, -0.018340) |e|*Ang

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

Kinetic:       -620.772834
Potential:     +465.390254
External:        +0.000000
XC:            -121.923084
Entropy (-ST):   -0.551708
Local:          +10.935811
--------------------------
Free energy:   -266.921561
Extrapolated:  -266.645707

Fermi level: -2.33672

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.58009    0.22984
  0   295     -2.54578    0.22250
  0   296     -2.52076    0.21575
  0   297     -2.37428    0.14820

  1   294     -2.64183    0.23871
  1   295     -2.61696    0.23570
  1   296     -2.57547    0.22897
  1   297     -2.46106    0.19404



Forces in eV/Ang:
  0 Cu    0.00112    0.00162    0.04160
  1 Cu    0.00118   -0.00059    0.04697
  2 Cu   -0.00131   -0.00101    0.04180
  3 Cu    0.00199    0.00142    0.04544
  4 Cu    0.00957   -0.00215   -0.01860
  5 Cu    0.00764    0.02006   -0.01244
  6 Cu    0.00867   -0.00270   -0.02574
  7 Cu    0.00426    0.01538    0.00001
  8 Cu   -0.01634   -0.00573   -0.01379
  9 Cu    0.00148    0.00210    0.00984
 10 Cu   -0.00098   -0.00016   -0.00749
 11 Cu   -0.00567    0.00144    0.01077
 12 Cu   -0.01934   -0.01030    0.01299
 13 Cu    0.02021   -0.03414   -0.06408
 14 Cu   -0.00458    0.02475   -0.09191
 15 Cu   -0.02271   -0.03048   -0.06275
 16 Cu    0.00004    0.00183    0.04387
 17 Cu    0.00206    0.00137    0.03832
 18 Cu   -0.00045    0.00213    0.04084
 19 Cu    0.00040    0.00140    0.04194
 20 Cu    0.00406    0.00009   -0.01740
 21 Cu    0.00800    0.01404   -0.01964
 22 Cu   -0.00168    0.01371   -0.01915
 23 Cu   -0.00190    0.01278   -0.01529
 24 Cu   -0.00155    0.00298    0.00651
 25 Cu    0.00405    0.00218   -0.00154
 26 Cu   -0.00235   -0.00141    0.00738
 27 Cu   -0.00103   -0.00914    0.01460
 28 Cu    0.00043   -0.00568    0.01875
 29 Cu   -0.01038   -0.01044    0.00712
 30 Cu    0.00136    0.00145    0.04526
 31 Cu   -0.00239   -0.00122    0.04062
 32 Cu    0.00450    0.02170    0.01522
 33 Cu   -0.00176   -0.00033   -0.03968
 34 Cu    0.01268   -0.00588   -0.01435
 35 Cu   -0.00014    0.00122   -0.00164
 36 Cu    0.01291   -0.00746    0.02035
 37 Cu   -0.00484    0.00529    0.02111
 38 Cu    0.00143    0.00466    0.04365
 39 Cu   -0.00160    0.00021    0.04447
 40 Cu    0.00018    0.00997   -0.02749
 41 Cu    0.01232    0.00474   -0.02799
 42 Cu    0.00879    0.01331   -0.03281
 43 Cu   -0.00521    0.00232   -0.00065
 44 Cu   -0.00127    0.00171    0.00718
 45 Cu   -0.00160    0.01099    0.02255
 46 Cu    0.00548   -0.00912    0.01591
 47 Cu   -0.00646   -0.00676    0.01732
 48 H    -0.04939    0.01053    0.01739
 49 H     0.05782    0.02218   -0.05027
 50 H    -0.05249    0.11609   -0.18702
 51 H    -0.08834   -0.11061   -0.22476
 52 H     0.04037    0.26923    1.21351
 53 H     0.04910   -0.00356   -0.01523
 54 H     0.04640    0.00251   -0.01427
 55 H    -0.08928    0.08183   -0.16862
 56 H     0.14231   -0.39069   -0.05395
 57 H    -0.00152   -0.01535   -0.00767
 58 H     0.00695   -0.02476   -0.00369
 59 H     0.01233    0.02093    0.00158
 60 H     0.00518   -0.00839   -0.00464
 61 H     0.03025    0.05289   -0.03019
 62 H     0.01825    0.03508   -0.00856
 63 H     0.04472    0.06834   -0.10134
 64 H    -0.02732    0.01969   -0.02888
 65 O    -0.06494    0.00885    0.00536
 66 O    -0.06966   -0.28622   -0.37364
 67 O     0.00590    0.02473    0.00343
 68 O    -0.11288    0.18416   -0.34011
 69 O    -0.00766   -0.03975    0.01461
 70 O     0.02251    0.06337    0.00436
 71 O     0.12217   -0.03275   -0.02861
 72 O    -0.08364   -0.00621    0.03475

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.178356    1.498029   14.204209    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453601    3.713963   14.189396    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741748    1.496712   14.206857    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029763    3.713945   14.194378    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.321331    4.467302   16.301009    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.024049    2.256600   16.346973    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.744541    4.461978   16.286087    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.469317    2.256963   16.336417    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740420    5.940542   14.197860    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027911    8.170733   14.195022    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.310074    5.941239   14.201577    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.594225    8.172186   14.194759    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603920    6.699091   16.295786    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313529    8.929353   16.302539    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.030440    6.699328   16.289994    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303690    1.495550   14.207679    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595160    3.715301   14.193598    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.171940    4.470231   16.285501    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.601289    2.242460   16.296582    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.171651    5.943514   14.193513    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456269    8.170315   14.189837    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.744653    8.921227   16.286741    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456429    6.697856   16.291513    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.177557    8.926955   16.283221    ( 0.0000,  0.0000,  0.0000)
  48 H      0.273367    1.237861   20.072596    ( 0.0000,  0.0000,  0.0000)
  49 H      7.155677    2.103300   19.050439    ( 0.0000,  0.0000,  0.0000)
  50 H      5.808882    2.187066   20.762006    ( 0.0000,  0.0000,  0.0000)
  51 H      2.861802    4.174898   19.656245    ( 0.0000,  0.0000,  0.0000)
  52 H      3.819798    3.734266   18.318148    ( 0.0000,  0.0000,  0.0000)
  53 H      0.687364    3.564661   20.071922    ( 0.0000,  0.0000,  0.0000)
  54 H      0.907790    4.704459   19.021308    ( 0.0000,  0.0000,  0.0000)
  55 H      4.439320    1.356418   20.664189    ( 0.0000,  0.0000,  0.0000)
  56 H      4.301226    3.177872   20.065760    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434847    5.886819   20.808840    ( 0.0000,  0.0000,  0.0000)
  58 H      6.722147    6.606439   20.956233    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814424    8.696798   20.048556    ( 0.0000,  0.0000,  0.0000)
  60 H      4.019356    8.770731   19.030235    ( 0.0000,  0.0000,  0.0000)
  61 H      0.621660    7.875021   20.421941    ( 0.0000,  0.0000,  0.0000)
  62 H      0.983177    8.498498   18.970586    ( 0.0000,  0.0000,  0.0000)
  63 H      4.709915    5.629983   20.282163    ( 0.0000,  0.0000,  0.0000)
  64 H      4.576591    7.179895   20.551307    ( 0.0000,  0.0000,  0.0000)
  65 O      7.443921    2.113569   20.003843    ( 0.0000,  0.0000,  0.0000)
  66 O      3.840398    4.010103   19.363861    ( 0.0000,  0.0000,  0.0000)
  67 O      1.106822    8.700141   19.937138    ( 0.0000,  0.0000,  0.0000)
  68 O      4.805474    2.284674   20.876395    ( 0.0000,  0.0000,  0.0000)
  69 O      0.009938    6.748416   21.078829    ( 0.0000,  0.0000,  0.0000)
  70 O      3.836181    8.736208   20.007877    ( 0.0000,  0.0000,  0.0000)
  71 O      1.184797    4.445452   19.943994    ( 0.0000,  0.0000,  0.0000)
  72 O      5.068948    6.358078   20.843994    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:07:48  -5.30   +inf  -266.642920    2             
iter:   2  20:08:51  -6.61  -4.18  -266.642912    2             
iter:   3  20:09:54  -6.73  -4.29  -266.642863    2             
iter:   4  20:10:58  -6.13  -4.23  -266.642921    2             
iter:   5  20:12:01  -6.91  -4.46  -266.642846    2             
iter:   6  20:13:04  -6.86  -4.68  -266.642844    2             
iter:   7  20:14:07  -7.28  -4.88  -266.642844    2             
iter:   8  20:15:10  -7.97  -4.99  -266.642836    2             

Converged after 8 iterations.

Dipole moment: (31.448352, 25.288166, -0.021376) |e|*Ang

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

Kinetic:       -620.748689
Potential:     +465.363522
External:        +0.000000
XC:            -121.917099
Entropy (-ST):   -0.551708
Local:          +10.935283
--------------------------
Free energy:   -266.918690
Extrapolated:  -266.642836

Fermi level: -2.33913

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.58266    0.22987
  0   295     -2.54819    0.22250
  0   296     -2.52314    0.21574
  0   297     -2.37670    0.14821

  1   294     -2.64437    0.23872
  1   295     -2.61930    0.23569
  1   296     -2.57788    0.22897
  1   297     -2.46341    0.19401



Forces in eV/Ang:
  0 Cu    0.00113    0.00109    0.04165
  1 Cu    0.00110   -0.00070    0.04725
  2 Cu   -0.00143   -0.00165    0.04152
  3 Cu    0.00213    0.00130    0.04575
  4 Cu    0.00945   -0.00195   -0.01998
  5 Cu    0.00766    0.01975   -0.01285
  6 Cu    0.00841   -0.00263   -0.02588
  7 Cu    0.00415    0.01502   -0.00041
  8 Cu   -0.01609   -0.00543   -0.01440
  9 Cu    0.00061    0.00127    0.01225
 10 Cu   -0.00115   -0.00066   -0.00690
 11 Cu   -0.00494    0.00086    0.01353
 12 Cu   -0.01873   -0.01100    0.01383
 13 Cu    0.02075   -0.03650   -0.06498
 14 Cu   -0.00468    0.02903   -0.10424
 15 Cu   -0.02232   -0.03155   -0.06245
 16 Cu   -0.00022    0.00236    0.04393
 17 Cu    0.00205    0.00173    0.03788
 18 Cu   -0.00042    0.00267    0.04118
 19 Cu    0.00044    0.00151    0.04186
 20 Cu    0.00390    0.00011   -0.01763
 21 Cu    0.00774    0.01482   -0.02059
 22 Cu   -0.00170    0.01417   -0.01923
 23 Cu   -0.00195    0.01298   -0.01495
 24 Cu   -0.00192    0.00171    0.00581
 25 Cu    0.00494    0.00268   -0.00230
 26 Cu   -0.00213   -0.00086    0.00675
 27 Cu   -0.00106   -0.00981    0.01237
 28 Cu    0.00058   -0.00627    0.01723
 29 Cu   -0.00896   -0.01036    0.00763
 30 Cu    0.00146    0.00083    0.04497
 31 Cu   -0.00245   -0.00152    0.04059
 32 Cu    0.00441    0.02142    0.01567
 33 Cu   -0.00154   -0.00016   -0.03984
 34 Cu    0.01270   -0.00544   -0.01516
 35 Cu    0.00004    0.00234   -0.00197
 36 Cu    0.01259   -0.00842    0.02114
 37 Cu   -0.00493    0.00620    0.02080
 38 Cu    0.00167    0.00523    0.04365
 39 Cu   -0.00162    0.00034    0.04437
 40 Cu    0.00014    0.01008   -0.02771
 41 Cu    0.01227    0.00450   -0.02775
 42 Cu    0.00896    0.01406   -0.03377
 43 Cu   -0.00609    0.00273   -0.00137
 44 Cu   -0.00071    0.00061    0.00665
 45 Cu   -0.00159    0.01103    0.02163
 46 Cu    0.00395   -0.00903    0.01630
 47 Cu   -0.00626   -0.00745    0.01578
 48 H    -0.04779    0.01018    0.01654
 49 H     0.05726    0.02238   -0.05402
 50 H    -0.05928    0.11800   -0.18232
 51 H    -0.08825   -0.10847   -0.23482
 52 H     0.03420    0.27087    1.21440
 53 H     0.04944   -0.00068   -0.01590
 54 H     0.04530    0.00438   -0.02162
 55 H    -0.09009    0.07962   -0.16279
 56 H     0.14761   -0.38972   -0.05542
 57 H    -0.01375    0.00885    0.00015
 58 H    -0.00909   -0.02565   -0.00523
 59 H     0.00806    0.02022    0.00163
 60 H     0.00269   -0.00941    0.00493
 61 H     0.02904    0.05281   -0.02933
 62 H     0.01900    0.03701   -0.00084
 63 H     0.04793    0.07632   -0.09528
 64 H    -0.02708    0.01956   -0.02865
 65 O    -0.06515    0.00883    0.01017
 66 O    -0.06832   -0.28966   -0.35869
 67 O     0.00598    0.02406   -0.00422
 68 O    -0.10461    0.18111   -0.35111
 69 O     0.02155   -0.06274    0.00969
 70 O     0.02824    0.06462   -0.00563
 71 O     0.12431   -0.03976   -0.01914
 72 O    -0.08780   -0.01518    0.02895

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.178343    1.498226   14.204229    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453870    3.714379   14.189449    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741669    1.497078   14.206729    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029315    3.714318   14.194421    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.321017    4.467677   16.300510    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.023648    2.257425   16.347560    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.744369    4.461225   16.289644    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.469015    2.257407   16.336383    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740349    5.940228   14.198290    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027801    8.171050   14.194947    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.310002    5.941367   14.201474    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.594079    8.172213   14.194805    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603796    6.699473   16.295820    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313191    8.929912   16.302603    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.030035    6.699426   16.289406    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303406    1.495752   14.207873    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595036    3.715285   14.193499    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.171833    4.470633   16.284907    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.601094    2.242813   16.296404    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.171575    5.943692   14.193396    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456117    8.170652   14.189729    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.744471    8.921879   16.286445    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456581    6.697970   16.290938    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.177436    8.927451   16.283209    ( 0.0000,  0.0000,  0.0000)
  48 H      0.273037    1.237784   20.072856    ( 0.0000,  0.0000,  0.0000)
  49 H      7.155622    2.103021   19.050374    ( 0.0000,  0.0000,  0.0000)
  50 H      5.808904    2.186516   20.761684    ( 0.0000,  0.0000,  0.0000)
  51 H      2.861760    4.173471   19.656369    ( 0.0000,  0.0000,  0.0000)
  52 H      3.821186    3.732290   18.316750    ( 0.0000,  0.0000,  0.0000)
  53 H      0.687773    3.564642   20.071740    ( 0.0000,  0.0000,  0.0000)
  54 H      0.907644    4.705015   19.021523    ( 0.0000,  0.0000,  0.0000)
  55 H      4.440001    1.356357   20.663537    ( 0.0000,  0.0000,  0.0000)
  56 H      4.299719    3.179256   20.064457    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435098    5.886415   20.809062    ( 0.0000,  0.0000,  0.0000)
  58 H      6.722282    6.605985   20.956175    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814605    8.696782   20.048588    ( 0.0000,  0.0000,  0.0000)
  60 H      4.019298    8.770320   19.029995    ( 0.0000,  0.0000,  0.0000)
  61 H      0.621666    7.874795   20.421935    ( 0.0000,  0.0000,  0.0000)
  62 H      0.983275    8.498127   18.970646    ( 0.0000,  0.0000,  0.0000)
  63 H      4.710207    5.629563   20.282386    ( 0.0000,  0.0000,  0.0000)
  64 H      4.576222    7.179625   20.550956    ( 0.0000,  0.0000,  0.0000)
  65 O      7.444288    2.113839   20.003602    ( 0.0000,  0.0000,  0.0000)
  66 O      3.840491    4.009587   19.362904    ( 0.0000,  0.0000,  0.0000)
  67 O      1.106672    8.699965   19.937135    ( 0.0000,  0.0000,  0.0000)
  68 O      4.805719    2.284137   20.877608    ( 0.0000,  0.0000,  0.0000)
  69 O      0.010079    6.748002   21.078630    ( 0.0000,  0.0000,  0.0000)
  70 O      3.836363    8.735704   20.007477    ( 0.0000,  0.0000,  0.0000)
  71 O      1.185133    4.445615   19.943925    ( 0.0000,  0.0000,  0.0000)
  72 O      5.068850    6.357961   20.843940    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:20:00  -5.10   +inf  -266.640261    3             
iter:   2  20:21:03  -5.68  -3.80  -266.639797    2             
iter:   3  20:22:06  -6.46  -3.90  -266.639571    2             
iter:   4  20:23:09  -6.11  -4.28  -266.639517    2             
iter:   5  20:24:12  -6.78  -4.42  -266.639461    2             
iter:   6  20:25:15  -6.90  -4.54  -266.639464    2             
iter:   7  20:26:18  -6.46  -4.77  -266.639519    2             
iter:   8  20:27:21  -7.87  -4.81  -266.639506    2             

Converged after 8 iterations.

Dipole moment: (31.457123, 25.243505, -0.025929) |e|*Ang

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

Kinetic:       -620.886029
Potential:     +465.485976
External:        +0.000000
XC:            -121.899998
Entropy (-ST):   -0.551635
Local:          +10.936363
--------------------------
Free energy:   -266.915323
Extrapolated:  -266.639506

Fermi level: -2.34222

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.58585    0.22989
  0   295     -2.55129    0.22250
  0   296     -2.52604    0.21568
  0   297     -2.37975    0.14818

  1   294     -2.64755    0.23873
  1   295     -2.62237    0.23569
  1   296     -2.58096    0.22896
  1   297     -2.46649    0.19401



Forces in eV/Ang:
  0 Cu    0.00098    0.00158    0.04252
  1 Cu    0.00097   -0.00088    0.04744
  2 Cu   -0.00099   -0.00119    0.04346
  3 Cu    0.00210    0.00107    0.04596
  4 Cu    0.00932   -0.00199   -0.01770
  5 Cu    0.00711    0.02024   -0.01273
  6 Cu    0.00865   -0.00289   -0.02393
  7 Cu    0.00465    0.01559    0.00019
  8 Cu   -0.01721   -0.00470   -0.01402
  9 Cu    0.00103    0.00097    0.01494
 10 Cu   -0.00072    0.00008   -0.00582
 11 Cu   -0.00535    0.00039    0.01672
 12 Cu   -0.01783   -0.01064    0.01782
 13 Cu    0.02344   -0.04008   -0.06515
 14 Cu   -0.00505    0.03708   -0.11875
 15 Cu   -0.02359   -0.03323   -0.06088
 16 Cu    0.00038    0.00226    0.04477
 17 Cu    0.00210    0.00109    0.04024
 18 Cu   -0.00048    0.00224    0.04105
 19 Cu    0.00050    0.00155    0.04303
 20 Cu    0.00438    0.00046   -0.01743
 21 Cu    0.00785    0.01502   -0.01832
 22 Cu   -0.00165    0.01405   -0.01960
 23 Cu   -0.00208    0.01199   -0.01276
 24 Cu   -0.00221    0.00070    0.00685
 25 Cu    0.00370    0.00217   -0.00243
 26 Cu   -0.00220    0.00163    0.00736
 27 Cu   -0.00121   -0.00864    0.01617
 28 Cu    0.00122   -0.00771    0.02067
 29 Cu   -0.00908   -0.00924    0.01337
 30 Cu    0.00117    0.00125    0.04685
 31 Cu   -0.00229   -0.00111    0.04192
 32 Cu    0.00420    0.02164    0.01736
 33 Cu   -0.00187   -0.00016   -0.03835
 34 Cu    0.01342   -0.00459   -0.01479
 35 Cu    0.00006    0.00201   -0.00214
 36 Cu    0.01218   -0.00812    0.02572
 37 Cu   -0.00538    0.00520    0.02433
 38 Cu    0.00113    0.00507    0.04458
 39 Cu   -0.00173    0.00044    0.04561
 40 Cu   -0.00041    0.01042   -0.02763
 41 Cu    0.01204    0.00405   -0.02635
 42 Cu    0.00865    0.01430   -0.03157
 43 Cu   -0.00474    0.00196   -0.00142
 44 Cu    0.00000   -0.00080    0.00781
 45 Cu   -0.00128    0.00804    0.02545
 46 Cu    0.00401   -0.00822    0.02185
 47 Cu   -0.00698   -0.00925    0.01947
 48 H    -0.04629    0.01075    0.01523
 49 H     0.05784    0.02270   -0.05478
 50 H    -0.06167    0.12005   -0.17771
 51 H    -0.08685   -0.10533   -0.24606
 52 H     0.02737    0.27304    1.21637
 53 H     0.04952    0.00138   -0.01655
 54 H     0.04645    0.00408   -0.02202
 55 H    -0.09094    0.07763   -0.15641
 56 H     0.15445   -0.38853   -0.05665
 57 H    -0.01296    0.00704   -0.00035
 58 H    -0.00927   -0.02511   -0.00503
 59 H     0.00964    0.01973    0.00076
 60 H     0.00329   -0.00986   -0.00196
 61 H     0.02889    0.05259   -0.02924
 62 H     0.01844    0.03721   -0.00205
 63 H     0.04682    0.07556   -0.09631
 64 H    -0.02534    0.01731   -0.02795
 65 O    -0.06538    0.00713    0.01022
 66 O    -0.07173   -0.29154   -0.34683
 67 O     0.00690    0.02500   -0.00286
 68 O    -0.10356    0.18119   -0.36261
 69 O     0.01770   -0.05817    0.01174
 70 O     0.02399    0.06411    0.00173
 71 O     0.12647   -0.04573   -0.01951
 72 O    -0.08663   -0.01082    0.03044

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.178321    1.498516   14.204243    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454263    3.714903   14.189794    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741580    1.497554   14.206623    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028690    3.714792   14.194762    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.320632    4.468129   16.299997    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.023229    2.258279   16.348355    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.744149    4.460356   16.294166    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.468545    2.257778   16.336385    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740254    5.939687   14.199076    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027641    8.171371   14.194873    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309904    5.941524   14.201337    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.593903    8.172308   14.194872    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603631    6.699944   16.295890    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312781    8.930548   16.302724    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029524    6.699498   16.288802    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303048    1.496059   14.208121    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594874    3.715294   14.193371    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.171688    4.471104   16.284272    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.600835    2.243273   16.296245    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.171485    5.943904   14.193239    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455969    8.170991   14.189621    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.744260    8.922614   16.286133    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456763    6.698042   16.290351    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.177272    8.927975   16.283245    ( 0.0000,  0.0000,  0.0000)
  48 H      0.272581    1.237709   20.073167    ( 0.0000,  0.0000,  0.0000)
  49 H      7.155711    2.102744   19.050092    ( 0.0000,  0.0000,  0.0000)
  50 H      5.808725    2.185996   20.761235    ( 0.0000,  0.0000,  0.0000)
  51 H      2.861648    4.171512   19.655872    ( 0.0000,  0.0000,  0.0000)
  52 H      3.822958    3.730301   18.314783    ( 0.0000,  0.0000,  0.0000)
  53 H      0.688187    3.564671   20.071533    ( 0.0000,  0.0000,  0.0000)
  54 H      0.907595    4.705669   19.021705    ( 0.0000,  0.0000,  0.0000)
  55 H      4.440755    1.356338   20.662883    ( 0.0000,  0.0000,  0.0000)
  56 H      4.298066    3.180680   20.062641    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435187    5.886257   20.809434    ( 0.0000,  0.0000,  0.0000)
  58 H      6.722189    6.605441   20.956115    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814778    8.696808   20.048606    ( 0.0000,  0.0000,  0.0000)
  60 H      4.019149    8.769784   19.029768    ( 0.0000,  0.0000,  0.0000)
  61 H      0.621687    7.874585   20.421921    ( 0.0000,  0.0000,  0.0000)
  62 H      0.983423    8.497804   18.970844    ( 0.0000,  0.0000,  0.0000)
  63 H      4.710546    5.629158   20.282525    ( 0.0000,  0.0000,  0.0000)
  64 H      4.575730    7.179232   20.550528    ( 0.0000,  0.0000,  0.0000)
  65 O      7.444631    2.114163   20.003307    ( 0.0000,  0.0000,  0.0000)
  66 O      3.840653    4.008924   19.361701    ( 0.0000,  0.0000,  0.0000)
  67 O      1.106499    8.699815   19.937040    ( 0.0000,  0.0000,  0.0000)
  68 O      4.806073    2.283518   20.878859    ( 0.0000,  0.0000,  0.0000)
  69 O      0.010601    6.747228   21.078291    ( 0.0000,  0.0000,  0.0000)
  70 O      3.836652    8.735212   20.006838    ( 0.0000,  0.0000,  0.0000)
  71 O      1.185623    4.445620   19.943993    ( 0.0000,  0.0000,  0.0000)
  72 O      5.068594    6.357661   20.843742    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:32:14  -4.69   +inf  -266.636786    3             
iter:   2  20:33:16  -5.77  -3.76  -266.636135    3             
iter:   3  20:34:19  -6.13  -3.97  -266.635750    2             
iter:   4  20:35:22  -5.85  -4.05  -266.635612    3             
iter:   5  20:36:26  -5.85  -4.30  -266.635647    2             
iter:   6  20:37:29  -6.68  -4.48  -266.635565    2             
iter:   7  20:38:32  -6.03  -4.63  -266.635582    2             
iter:   8  20:39:35  -7.57  -4.78  -266.635564    2             

Converged after 8 iterations.

Dipole moment: (31.443894, 25.190798, -0.028738) |e|*Ang

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

Kinetic:       -620.766629
Potential:     +465.383191
External:        +0.000000
XC:            -121.913990
Entropy (-ST):   -0.551684
Local:          +10.937706
--------------------------
Free energy:   -266.911406
Extrapolated:  -266.635564

Fermi level: -2.34524

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.58910    0.22993
  0   295     -2.55422    0.22248
  0   296     -2.52911    0.21570
  0   297     -2.38279    0.14820

  1   294     -2.65083    0.23876
  1   295     -2.62530    0.23568
  1   296     -2.58397    0.22896
  1   297     -2.46925    0.19390



Forces in eV/Ang:
  0 Cu    0.00118    0.00125    0.04059
  1 Cu    0.00139   -0.00066    0.04696
  2 Cu   -0.00192   -0.00142    0.03965
  3 Cu    0.00201    0.00136    0.04543
  4 Cu    0.00931   -0.00073   -0.02135
  5 Cu    0.00745    0.02056   -0.01407
  6 Cu    0.00736   -0.00253   -0.02541
  7 Cu    0.00437    0.01577   -0.00135
  8 Cu   -0.01655   -0.00504   -0.01518
  9 Cu   -0.00295   -0.00110    0.01377
 10 Cu   -0.00110   -0.00246   -0.00606
 11 Cu   -0.00132   -0.00119    0.01610
 12 Cu   -0.01576   -0.01090    0.01840
 13 Cu    0.02309   -0.04320   -0.06660
 14 Cu   -0.00515    0.04234   -0.13848
 15 Cu   -0.02135   -0.03416   -0.06001
 16 Cu   -0.00052    0.00193    0.04307
 17 Cu    0.00203    0.00222    0.03557
 18 Cu   -0.00039    0.00247    0.04124
 19 Cu    0.00058    0.00145    0.04087
 20 Cu    0.00304    0.00081   -0.01828
 21 Cu    0.00616    0.01483   -0.02057
 22 Cu   -0.00184    0.01335   -0.02022
 23 Cu   -0.00187    0.01567   -0.01680
 24 Cu   -0.00253   -0.00121    0.00655
 25 Cu    0.00589    0.00323   -0.00197
 26 Cu   -0.00196    0.00122    0.00768
 27 Cu   -0.00126   -0.01054    0.01155
 28 Cu    0.00199   -0.00975    0.01680
 29 Cu   -0.00433   -0.00776    0.01202
 30 Cu    0.00192    0.00114    0.04317
 31 Cu   -0.00260   -0.00181    0.03962
 32 Cu    0.00386    0.02290    0.01654
 33 Cu   -0.00085    0.00036   -0.03978
 34 Cu    0.01340   -0.00482   -0.01679
 35 Cu    0.00034    0.00427   -0.00231
 36 Cu    0.01040   -0.00846    0.02683
 37 Cu   -0.00551    0.00598    0.02245
 38 Cu    0.00196    0.00491    0.04264
 39 Cu   -0.00175    0.00028    0.04329
 40 Cu    0.00037    0.01087   -0.02847
 41 Cu    0.01223    0.00277   -0.02568
 42 Cu    0.01036    0.01402   -0.03393
 43 Cu   -0.00709    0.00292   -0.00079
 44 Cu    0.00072   -0.00230    0.00779
 45 Cu   -0.00134    0.00745    0.02156
 46 Cu   -0.00069   -0.00671    0.02065
 47 Cu   -0.00699   -0.01103    0.01506
 48 H    -0.04517    0.01235    0.01385
 49 H     0.05965    0.02314   -0.05121
 50 H    -0.05551    0.12041   -0.17357
 51 H    -0.08743   -0.10244   -0.25506
 52 H     0.02166    0.27352    1.21800
 53 H     0.04829   -0.00021   -0.01666
 54 H     0.05016    0.00140   -0.01304
 55 H    -0.09098    0.07442   -0.15007
 56 H     0.16057   -0.38568   -0.05847
 57 H     0.00206   -0.02303   -0.00927
 58 H     0.00837   -0.02360   -0.00281
 59 H     0.01546    0.01942   -0.00071
 60 H     0.00614   -0.00992   -0.02039
 61 H     0.03010    0.05197   -0.02984
 62 H     0.01663    0.03525   -0.01237
 63 H     0.04189    0.06602   -0.10367
 64 H    -0.02363    0.01474   -0.02748
 65 O    -0.06512    0.00330    0.00732
 66 O    -0.07007   -0.30098   -0.32278
 67 O     0.00864    0.02572    0.00948
 68 O    -0.10814    0.17652   -0.36942
 69 O    -0.02017   -0.02801    0.02128
 70 O     0.01173    0.06024    0.02154
 71 O     0.12949   -0.04626   -0.02998
 72 O    -0.07966    0.00150    0.03898

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.178297    1.498928   14.204226    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454769    3.715546   14.190576    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741473    1.498134   14.206550    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027880    3.715383   14.195556    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.320171    4.468674   16.299492    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022778    2.259091   16.349454    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.743860    4.459321   16.299981    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.467853    2.257971   16.336453    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740128    5.938860   14.200333    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027401    8.171652   14.194802    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309813    5.941739   14.201160    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.593690    8.172490   14.194981    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603405    6.700496   16.295929    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312283    8.931242   16.302861    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028946    6.699533   16.288162    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302581    1.496513   14.208412    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594662    3.715383   14.193203    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.171459    4.471654   16.283614    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.600484    2.243892   16.296081    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.171333    5.944179   14.193044    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455843    8.171295   14.189520    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.744005    8.923440   16.285730    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456907    6.698055   16.289739    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.177043    8.928486   16.283272    ( 0.0000,  0.0000,  0.0000)
  48 H      0.271901    1.237682   20.073549    ( 0.0000,  0.0000,  0.0000)
  49 H      7.156115    2.102506   19.049500    ( 0.0000,  0.0000,  0.0000)
  50 H      5.808334    2.185595   20.760542    ( 0.0000,  0.0000,  0.0000)
  51 H      2.861458    4.168704   19.654235    ( 0.0000,  0.0000,  0.0000)
  52 H      3.825357    3.728534   18.312030    ( 0.0000,  0.0000,  0.0000)
  53 H      0.688571    3.564742   20.071302    ( 0.0000,  0.0000,  0.0000)
  54 H      0.907783    4.706394   19.022004    ( 0.0000,  0.0000,  0.0000)
  55 H      4.441556    1.356405   20.662261    ( 0.0000,  0.0000,  0.0000)
  56 H      4.296287    3.182078   20.059967    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435316    5.885862   20.809837    ( 0.0000,  0.0000,  0.0000)
  58 H      6.722106    6.604797   20.956096    ( 0.0000,  0.0000,  0.0000)
  59 H      2.815070    8.696935   20.048584    ( 0.0000,  0.0000,  0.0000)
  60 H      4.018924    8.769072   19.029169    ( 0.0000,  0.0000,  0.0000)
  61 H      0.621762    7.874424   20.421867    ( 0.0000,  0.0000,  0.0000)
  62 H      0.983623    8.497557   18.971034    ( 0.0000,  0.0000,  0.0000)
  63 H      4.710839    5.628604   20.282295    ( 0.0000,  0.0000,  0.0000)
  64 H      4.575047    7.178610   20.549988    ( 0.0000,  0.0000,  0.0000)
  65 O      7.444892    2.114506   20.002846    ( 0.0000,  0.0000,  0.0000)
  66 O      3.840946    4.007705   19.360520    ( 0.0000,  0.0000,  0.0000)
  67 O      1.106339    8.699757   19.937071    ( 0.0000,  0.0000,  0.0000)
  68 O      4.806502    2.282654   20.880253    ( 0.0000,  0.0000,  0.0000)
  69 O      0.010910    6.746535   21.077924    ( 0.0000,  0.0000,  0.0000)
  70 O      3.836846    8.734696   20.006255    ( 0.0000,  0.0000,  0.0000)
  71 O      1.186377    4.445392   19.944073    ( 0.0000,  0.0000,  0.0000)
  72 O      5.068177    6.357258   20.843474    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:44:27  -4.47   +inf  -266.637529    3             
iter:   2  20:45:30  -4.73  -3.35  -266.634629    3             
iter:   3  20:46:33  -5.55  -3.44  -266.631441    2             
iter:   4  20:47:36  -5.40  -4.04  -266.631064    3             
iter:   5  20:48:39  -5.99  -4.24  -266.631038    2             
iter:   6  20:49:42  -6.43  -4.24  -266.630961    2             
iter:   7  20:50:46  -5.83  -4.54  -266.631072    2             
iter:   8  20:51:49  -7.28  -4.63  -266.631080    2             
iter:   9  20:52:52  -6.20  -4.61  -266.630967    2             
iter:  10  20:53:55  -7.79  -5.00  -266.630968    2             

Converged after 10 iterations.

Dipole moment: (31.450477, 25.138404, -0.035451) |e|*Ang

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

Kinetic:       -620.729072
Potential:     +465.354956
External:        +0.000000
XC:            -121.918893
Entropy (-ST):   -0.551633
Local:          +10.937856
--------------------------
Free energy:   -266.906785
Extrapolated:  -266.630968

Fermi level: -2.35003

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.59413    0.22998
  0   295     -2.55899    0.22247
  0   296     -2.53373    0.21565
  0   297     -2.38753    0.14817

  1   294     -2.65579    0.23878
  1   295     -2.63001    0.23567
  1   296     -2.58874    0.22896
  1   297     -2.47407    0.19391



Forces in eV/Ang:
  0 Cu    0.00111    0.00154    0.04161
  1 Cu    0.00112   -0.00069    0.04726
  2 Cu   -0.00146   -0.00122    0.04155
  3 Cu    0.00219    0.00129    0.04577
  4 Cu    0.00912   -0.00022   -0.01820
  5 Cu    0.00729    0.02078   -0.01332
  6 Cu    0.00659   -0.00203   -0.02250
  7 Cu    0.00448    0.01606   -0.00025
  8 Cu   -0.01760   -0.00520   -0.01438
  9 Cu   -0.00435   -0.00208    0.01433
 10 Cu   -0.00110   -0.00274   -0.00498
 11 Cu   -0.00018   -0.00207    0.01731
 12 Cu   -0.01500   -0.01055    0.02208
 13 Cu    0.02396   -0.04498   -0.06689
 14 Cu   -0.00556    0.04863   -0.15552
 15 Cu   -0.02130   -0.03404   -0.05834
 16 Cu   -0.00023    0.00204    0.04402
 17 Cu    0.00202    0.00157    0.03798
 18 Cu   -0.00037    0.00224    0.04137
 19 Cu    0.00056    0.00135    0.04207
 20 Cu    0.00346    0.00107   -0.01753
 21 Cu    0.00586    0.01505   -0.01725
 22 Cu   -0.00187    0.01372   -0.02020
 23 Cu   -0.00200    0.01727   -0.01758
 24 Cu   -0.00255   -0.00176    0.00683
 25 Cu    0.00519    0.00326   -0.00221
 26 Cu   -0.00211    0.00321    0.00783
 27 Cu   -0.00158   -0.00968    0.01317
 28 Cu    0.00242   -0.01062    0.01815
 29 Cu   -0.00393   -0.00650    0.01747
 30 Cu    0.00155    0.00129    0.04504
 31 Cu   -0.00251   -0.00140    0.04070
 32 Cu    0.00349    0.02275    0.01885
 33 Cu   -0.00033    0.00116   -0.03728
 34 Cu    0.01403   -0.00487   -0.01624
 35 Cu    0.00037    0.00475   -0.00235
 36 Cu    0.00967   -0.00840    0.03042
 37 Cu   -0.00585    0.00497    0.02421
 38 Cu    0.00168    0.00494    0.04366
 39 Cu   -0.00170    0.00024    0.04450
 40 Cu   -0.00028    0.01119   -0.02782
 41 Cu    0.01201    0.00147   -0.02279
 42 Cu    0.01044    0.01424   -0.03067
 43 Cu   -0.00658    0.00278   -0.00101
 44 Cu    0.00079   -0.00299    0.00831
 45 Cu   -0.00152    0.00507    0.02498
 46 Cu   -0.00138   -0.00539    0.02571
 47 Cu   -0.00764   -0.01184    0.01672
 48 H    -0.04215    0.01290    0.01199
 49 H     0.06145    0.02364   -0.04579
 50 H    -0.03900    0.11867   -0.16861
 51 H    -0.09026   -0.09481   -0.25690
 52 H     0.01583    0.27671    1.22903
 53 H     0.04475   -0.00498   -0.01593
 54 H     0.05336   -0.00206   -0.00416
 55 H    -0.09376    0.06227   -0.14337
 56 H     0.16812   -0.38576   -0.05295
 57 H     0.01072   -0.03996   -0.01490
 58 H     0.02002   -0.02164   -0.00137
 59 H     0.01487    0.01826   -0.00151
 60 H     0.00576   -0.00979   -0.02096
 61 H     0.03137    0.05197   -0.03023
 62 H     0.01530    0.03496   -0.01723
 63 H     0.03857    0.06206   -0.10631
 64 H    -0.02235    0.01515   -0.02701
 65 O    -0.06804    0.00333    0.00123
 66 O    -0.07725   -0.28595   -0.34547
 67 O     0.00924    0.02645    0.01551
 68 O    -0.12639    0.19548   -0.38230
 69 O    -0.04617   -0.00753    0.02606
 70 O     0.01175    0.06020    0.02216
 71 O     0.13182   -0.04103   -0.04143
 72 O    -0.07567    0.00858    0.04405

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.178252    1.499468   14.204190    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455384    3.716297   14.191884    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741347    1.498816   14.206537    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026880    3.716083   14.196901    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.319632    4.469317   16.299085    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022304    2.259804   16.350932    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.743492    4.458109   16.307227    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.466894    2.257918   16.336625    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.739965    5.937722   14.202137    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027072    8.171868   14.194749    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309713    5.942017   14.200940    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.593435    8.172807   14.195141    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603107    6.701145   16.295966    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.311701    8.931969   16.303046    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028297    6.699529   16.287603    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302004    1.497130   14.208772    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594393    3.715568   14.192996    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.171127    4.472279   16.283008    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.600024    2.244649   16.295944    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.171128    5.944518   14.192805    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455745    8.171538   14.189446    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.743702    8.924291   16.285298    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457004    6.698001   16.289216    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.176727    8.928942   16.283319    ( 0.0000,  0.0000,  0.0000)
  48 H      0.270967    1.237736   20.073999    ( 0.0000,  0.0000,  0.0000)
  49 H      7.156978    2.102347   19.048595    ( 0.0000,  0.0000,  0.0000)
  50 H      5.808001    2.185326   20.759582    ( 0.0000,  0.0000,  0.0000)
  51 H      2.861176    4.164972   19.651307    ( 0.0000,  0.0000,  0.0000)
  52 H      3.828555    3.727298   18.308379    ( 0.0000,  0.0000,  0.0000)
  53 H      0.688824    3.564774   20.071079    ( 0.0000,  0.0000,  0.0000)
  54 H      0.908300    4.707110   19.022603    ( 0.0000,  0.0000,  0.0000)
  55 H      4.442324    1.356394   20.661773    ( 0.0000,  0.0000,  0.0000)
  56 H      4.294437    3.183388   20.056396    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435631    5.884890   20.810157    ( 0.0000,  0.0000,  0.0000)
  58 H      6.722248    6.604082   20.956154    ( 0.0000,  0.0000,  0.0000)
  59 H      2.815488    8.697196   20.048514    ( 0.0000,  0.0000,  0.0000)
  60 H      4.018601    8.768170   19.028144    ( 0.0000,  0.0000,  0.0000)
  61 H      0.621926    7.874352   20.421752    ( 0.0000,  0.0000,  0.0000)
  62 H      0.983864    8.497433   18.971129    ( 0.0000,  0.0000,  0.0000)
  63 H      4.710980    5.627792   20.281505    ( 0.0000,  0.0000,  0.0000)
  64 H      4.574134    7.177727   20.549329    ( 0.0000,  0.0000,  0.0000)
  65 O      7.444960    2.114893   20.002042    ( 0.0000,  0.0000,  0.0000)
  66 O      3.841246    4.006037   19.358824    ( 0.0000,  0.0000,  0.0000)
  67 O      1.106206    8.699852   19.937371    ( 0.0000,  0.0000,  0.0000)
  68 O      4.806697    2.281802   20.881919    ( 0.0000,  0.0000,  0.0000)
  69 O      0.010470    6.746331   21.077594    ( 0.0000,  0.0000,  0.0000)
  70 O      3.836942    8.734175   20.005730    ( 0.0000,  0.0000,  0.0000)
  71 O      1.187416    4.445034   19.943965    ( 0.0000,  0.0000,  0.0000)
  72 O      5.067595    6.356807   20.843190    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:56:41  -4.51   +inf  -266.627799    3             
iter:   2  20:57:44  -5.32  -3.58  -266.626549    3             
iter:   3  20:58:47  -5.95  -3.69  -266.626165    3             
iter:   4  20:59:50  -6.04  -3.92  -266.625982    3             
iter:   5  21:00:53  -6.10  -4.14  -266.625851    2             
iter:   6  21:01:56  -6.48  -4.25  -266.625859    2             
iter:   7  21:02:59  -6.40  -4.45  -266.625922    2             
iter:   8  21:04:02  -7.43  -4.56  -266.625908    2             

Converged after 8 iterations.

Dipole moment: (31.515094, 25.087747, -0.044613) |e|*Ang

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

Kinetic:       -620.845049
Potential:     +465.456645
External:        +0.000000
XC:            -121.897075
Entropy (-ST):   -0.551575
Local:          +10.935359
--------------------------
Free energy:   -266.901696
Extrapolated:  -266.625908

Fermi level: -2.35656

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.60096    0.23003
  0   295     -2.56542    0.22245
  0   296     -2.54008    0.21560
  0   297     -2.39403    0.14815

  1   294     -2.66253    0.23880
  1   295     -2.63643    0.23565
  1   296     -2.59523    0.22895
  1   297     -2.48054    0.19388



Forces in eV/Ang:
  0 Cu    0.00084    0.00138    0.04398
  1 Cu    0.00141   -0.00163    0.04948
  2 Cu   -0.00159   -0.00175    0.04468
  3 Cu    0.00168    0.00032    0.04807
  4 Cu    0.00868    0.00019   -0.01416
  5 Cu    0.00647    0.02002   -0.01258
  6 Cu    0.00598   -0.00167   -0.01894
  7 Cu    0.00505    0.01533    0.00098
  8 Cu   -0.01804   -0.00566   -0.01468
  9 Cu   -0.00673   -0.00436    0.01344
 10 Cu   -0.00117   -0.00320   -0.00372
 11 Cu    0.00222   -0.00430    0.01728
 12 Cu   -0.01514   -0.01278    0.02764
 13 Cu    0.02359   -0.04519   -0.06698
 14 Cu   -0.00628    0.05605   -0.18055
 15 Cu   -0.01841   -0.03076   -0.05494
 16 Cu    0.00104    0.00278    0.04638
 17 Cu    0.00221    0.00189    0.04105
 18 Cu   -0.00055    0.00242    0.04367
 19 Cu    0.00155    0.00212    0.04486
 20 Cu    0.00466    0.00198   -0.01737
 21 Cu    0.00588    0.01585   -0.01308
 22 Cu   -0.00171    0.01484   -0.02090
 23 Cu   -0.00206    0.02009   -0.02216
 24 Cu   -0.00206   -0.00251    0.00565
 25 Cu    0.00456    0.00251   -0.00275
 26 Cu   -0.00199    0.00502    0.00464
 27 Cu   -0.00147   -0.01232    0.01534
 28 Cu    0.00282   -0.01077    0.01994
 29 Cu   -0.00331   -0.00687    0.02404
 30 Cu    0.00196    0.00073    0.04810
 31 Cu   -0.00227   -0.00163    0.04338
 32 Cu    0.00325    0.02214    0.02105
 33 Cu    0.00021    0.00186   -0.03430
 34 Cu    0.01479   -0.00537   -0.01732
 35 Cu    0.00082    0.00494   -0.00175
 36 Cu    0.01062   -0.01074    0.03589
 37 Cu   -0.00571    0.00480    0.02681
 38 Cu    0.00057    0.00566    0.04606
 39 Cu   -0.00286    0.00110    0.04737
 40 Cu   -0.00158    0.01222   -0.02769
 41 Cu    0.01163    0.00010   -0.01916
 42 Cu    0.00995    0.01500   -0.02667
 43 Cu   -0.00578    0.00179   -0.00151
 44 Cu    0.00073   -0.00387    0.00709
 45 Cu   -0.00140    0.00339    0.02954
 46 Cu   -0.00208   -0.00587    0.03206
 47 Cu   -0.00750   -0.01144    0.01934
 48 H    -0.03960    0.01217    0.01097
 49 H     0.06027    0.02380   -0.04888
 50 H    -0.03751    0.11622   -0.16165
 51 H    -0.09739   -0.08912   -0.25389
 52 H     0.01272    0.27434    1.23537
 53 H     0.04374   -0.00615   -0.01575
 54 H     0.05107    0.00016   -0.01042
 55 H    -0.09362    0.05349   -0.13610
 56 H     0.17300   -0.38597   -0.04606
 57 H    -0.00337   -0.01103   -0.00511
 58 H     0.00274   -0.02295   -0.00367
 59 H     0.00777    0.01717   -0.00084
 60 H     0.00225   -0.01083   -0.00228
 61 H     0.02984    0.05161   -0.02877
 62 H     0.01615    0.03749   -0.00709
 63 H     0.04264    0.07188   -0.09669
 64 H    -0.02360    0.01853   -0.02733
 65 O    -0.06698    0.00467    0.00577
 66 O    -0.07232   -0.27734   -0.35297
 67 O     0.00842    0.02369    0.00234
 68 O    -0.12224    0.19872   -0.39595
 69 O    -0.00903   -0.04057    0.01851
 70 O     0.02186    0.05862   -0.00034
 71 O     0.13559   -0.04231   -0.03426
 72 O    -0.08106   -0.00781    0.03572

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.178162    1.500161   14.204117    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456092    3.717131   14.193926    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741197    1.499608   14.206642    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025682    3.716869   14.199031    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.318968    4.470018   16.298975    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.021786    2.260336   16.352974    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.743008    4.456700   16.316188    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.465611    2.257529   16.337001    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.739750    5.936205   14.204612    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026632    8.171960   14.194698    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309587    5.942357   14.200650    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.593127    8.173356   14.195293    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.602713    6.701842   16.296042    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.311021    8.932709   16.303332    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027564    6.699430   16.287334    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301292    1.497953   14.209208    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594054    3.715891   14.192756    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170684    4.472924   16.282622    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.599418    2.245559   16.295892    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170874    5.944913   14.192499    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455687    8.171655   14.189387    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.743337    8.925095   16.284932    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457024    6.697804   16.288995    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.176282    8.929297   16.283449    ( 0.0000,  0.0000,  0.0000)
  48 H      0.269648    1.237912   20.074558    ( 0.0000,  0.0000,  0.0000)
  49 H      7.158558    2.102343   19.047051    ( 0.0000,  0.0000,  0.0000)
  50 H      5.807717    2.185227   20.758320    ( 0.0000,  0.0000,  0.0000)
  51 H      2.860635    4.159918   19.646660    ( 0.0000,  0.0000,  0.0000)
  52 H      3.833089    3.727095   18.303564    ( 0.0000,  0.0000,  0.0000)
  53 H      0.688840    3.564734   20.070893    ( 0.0000,  0.0000,  0.0000)
  54 H      0.909210    4.707848   19.023444    ( 0.0000,  0.0000,  0.0000)
  55 H      4.443019    1.356143   20.661640    ( 0.0000,  0.0000,  0.0000)
  56 H      4.292524    3.184440   20.051714    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435794    5.883904   20.810617    ( 0.0000,  0.0000,  0.0000)
  58 H      6.722224    6.603226   20.956251    ( 0.0000,  0.0000,  0.0000)
  59 H      2.815893    8.697679   20.048418    ( 0.0000,  0.0000,  0.0000)
  60 H      4.018031    8.766971   19.027036    ( 0.0000,  0.0000,  0.0000)
  61 H      0.622182    7.874454   20.421573    ( 0.0000,  0.0000,  0.0000)
  62 H      0.984205    8.497619   18.971387    ( 0.0000,  0.0000,  0.0000)
  63 H      4.710949    5.626839   20.280024    ( 0.0000,  0.0000,  0.0000)
  64 H      4.572817    7.176508   20.548499    ( 0.0000,  0.0000,  0.0000)
  65 O      7.444729    2.115407   20.000842    ( 0.0000,  0.0000,  0.0000)
  66 O      3.841663    4.003674   19.355935    ( 0.0000,  0.0000,  0.0000)
  67 O      1.106086    8.700135   19.937699    ( 0.0000,  0.0000,  0.0000)
  68 O      4.806751    2.280919   20.884091    ( 0.0000,  0.0000,  0.0000)
  69 O      0.009962    6.745931   21.077090    ( 0.0000,  0.0000,  0.0000)
  70 O      3.837208    8.733639   20.004650    ( 0.0000,  0.0000,  0.0000)
  71 O      1.188889    4.444486   19.943808    ( 0.0000,  0.0000,  0.0000)
  72 O      5.066529    6.355813   20.842636    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:09:58  -4.24   +inf  -266.623478    3             
iter:   2  21:11:01  -5.27  -3.43  -266.620796    3             
iter:   3  21:12:04  -5.40  -3.70  -266.620552    3             
iter:   4  21:13:07  -6.16  -3.89  -266.620346    2             
iter:   5  21:14:10  -5.90  -3.93  -266.620137    2             
iter:   6  21:15:13  -6.38  -4.21  -266.620154    2             
iter:   7  21:16:16  -5.88  -4.28  -266.620333    3             
iter:   8  21:17:19  -7.28  -4.44  -266.620243    2             
iter:   9  21:18:22  -6.37  -4.51  -266.620141    2             
iter:  10  21:19:25  -8.04  -4.90  -266.620144    2             

Converged after 10 iterations.

Dipole moment: (31.589764, 25.045410, -0.051839) |e|*Ang

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

Kinetic:       -620.704093
Potential:     +465.324618
External:        +0.000000
XC:            -121.902097
Entropy (-ST):   -0.551619
Local:          +10.937238
--------------------------
Free energy:   -266.895953
Extrapolated:  -266.620144

Fermi level: -2.36286

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.60777    0.23012
  0   295     -2.57175    0.22245
  0   296     -2.54644    0.21561
  0   297     -2.40040    0.14819

  1   294     -2.66919    0.23884
  1   295     -2.64253    0.23562
  1   296     -2.60158    0.22896
  1   297     -2.48667    0.19381



Forces in eV/Ang:
  0 Cu    0.00093    0.00150    0.04224
  1 Cu    0.00133   -0.00110    0.04807
  2 Cu   -0.00157   -0.00139    0.04254
  3 Cu    0.00193    0.00084    0.04660
  4 Cu    0.00862    0.00259   -0.01164
  5 Cu    0.00698    0.02075   -0.01273
  6 Cu    0.00331   -0.00031   -0.01684
  7 Cu    0.00466    0.01616    0.00106
  8 Cu   -0.01866   -0.00730   -0.01453
  9 Cu   -0.01085   -0.00642    0.00672
 10 Cu   -0.00152   -0.00620   -0.00462
 11 Cu    0.00617   -0.00600    0.01126
 12 Cu   -0.01326   -0.01170    0.02662
 13 Cu    0.02318   -0.04738   -0.07301
 14 Cu   -0.00711    0.06402   -0.21454
 15 Cu   -0.01629   -0.03020   -0.05710
 16 Cu    0.00032    0.00230    0.04479
 17 Cu    0.00210    0.00168    0.03875
 18 Cu   -0.00044    0.00226    0.04246
 19 Cu    0.00106    0.00163    0.04315
 20 Cu    0.00374    0.00244   -0.01792
 21 Cu    0.00336    0.01466   -0.01003
 22 Cu   -0.00194    0.01432   -0.02244
 23 Cu   -0.00197    0.02618   -0.02938
 24 Cu   -0.00175   -0.00291    0.00621
 25 Cu    0.00446    0.00329   -0.00184
 26 Cu   -0.00221    0.00507    0.00525
 27 Cu   -0.00177   -0.01166    0.01041
 28 Cu    0.00373   -0.01306    0.01477
 29 Cu   -0.00056   -0.00391    0.02300
 30 Cu    0.00185    0.00112    0.04602
 31 Cu   -0.00241   -0.00149    0.04142
 32 Cu    0.00248    0.02359    0.02163
 33 Cu    0.00222    0.00364   -0.03274
 34 Cu    0.01531   -0.00716   -0.01843
 35 Cu    0.00089    0.00613   -0.00207
 36 Cu    0.00877   -0.00971    0.03499
 37 Cu   -0.00583    0.00217    0.02277
 38 Cu    0.00122    0.00520    0.04437
 39 Cu   -0.00225    0.00060    0.04563
 40 Cu   -0.00124    0.01275   -0.02827
 41 Cu    0.01163   -0.00312   -0.01607
 42 Cu    0.01230    0.01377   -0.02389
 43 Cu   -0.00614    0.00249   -0.00058
 44 Cu    0.00048   -0.00424    0.00783
 45 Cu   -0.00201   -0.00033    0.02535
 46 Cu   -0.00520   -0.00266    0.03103
 47 Cu   -0.00821   -0.01288    0.01398
 48 H    -0.03558    0.01224    0.00893
 49 H     0.05660    0.02381   -0.05392
 50 H    -0.04414    0.11325   -0.15193
 51 H    -0.10079   -0.07828   -0.24712
 52 H     0.00623    0.26358    1.23305
 53 H     0.04731   -0.00096   -0.01741
 54 H     0.04551    0.00331   -0.02481
 55 H    -0.09093    0.05019   -0.12736
 56 H     0.17959   -0.38938   -0.03397
 57 H    -0.01323    0.01004    0.00139
 58 H    -0.01216   -0.02335   -0.00627
 59 H     0.00704    0.01556   -0.00099
 60 H     0.00350   -0.00955   -0.00518
 61 H     0.02790    0.05174   -0.02743
 62 H     0.01563    0.03885   -0.00458
 63 H     0.04337    0.07619   -0.08983
 64 H    -0.02143    0.01979   -0.02593
 65 O    -0.06510    0.00569    0.01602
 66 O    -0.07722   -0.25119   -0.34453
 67 O     0.00877    0.02289    0.00083
 68 O    -0.11694    0.20324   -0.41992
 69 O     0.01722   -0.05985    0.01490
 70 O     0.01962    0.05630    0.00766
 71 O     0.13954   -0.05672   -0.01731
 72 O    -0.08369   -0.01069    0.03317

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.178003    1.500961   14.204001    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456783    3.717986   14.196594    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741013    1.500412   14.206845    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024394    3.717687   14.201856    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.318208    4.470791   16.299176    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.021210    2.260570   16.355499    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742396    4.455207   16.326377    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.463997    2.256704   16.337483    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.739481    5.934437   14.207632    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026084    8.171891   14.194675    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309436    5.942782   14.200312    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592756    8.174154   14.195456    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.602208    6.702595   16.295998    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310268    8.933373   16.303568    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026828    6.699289   16.287361    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300448    1.498943   14.209704    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593638    3.716399   14.192481    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170074    4.473597   16.282448    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.598648    2.246528   16.295793    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170560    5.945385   14.192153    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455666    8.171613   14.189374    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.742893    8.925700   16.284505    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456874    6.697512   16.289088    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.175668    8.929462   16.283496    ( 0.0000,  0.0000,  0.0000)
  48 H      0.267924    1.238258   20.075222    ( 0.0000,  0.0000,  0.0000)
  49 H      7.160945    2.102541   19.044554    ( 0.0000,  0.0000,  0.0000)
  50 H      5.807251    2.185255   20.756944    ( 0.0000,  0.0000,  0.0000)
  51 H      2.859781    4.153542   19.640307    ( 0.0000,  0.0000,  0.0000)
  52 H      3.839216    3.728045   18.297493    ( 0.0000,  0.0000,  0.0000)
  53 H      0.688662    3.564777   20.070730    ( 0.0000,  0.0000,  0.0000)
  54 H      0.910365    4.708676   19.024168    ( 0.0000,  0.0000,  0.0000)
  55 H      4.443707    1.355599   20.662189    ( 0.0000,  0.0000,  0.0000)
  56 H      4.290654    3.184998   20.046133    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435507    5.883457   20.811389    ( 0.0000,  0.0000,  0.0000)
  58 H      6.721615    6.602196   20.956312    ( 0.0000,  0.0000,  0.0000)
  59 H      2.816284    8.698425   20.048311    ( 0.0000,  0.0000,  0.0000)
  60 H      4.017212    8.765464   19.025745    ( 0.0000,  0.0000,  0.0000)
  61 H      0.622496    7.874819   20.421343    ( 0.0000,  0.0000,  0.0000)
  62 H      0.984660    8.498251   18.971916    ( 0.0000,  0.0000,  0.0000)
  63 H      4.710684    5.625814   20.277818    ( 0.0000,  0.0000,  0.0000)
  64 H      4.571055    7.174895   20.547511    ( 0.0000,  0.0000,  0.0000)
  65 O      7.444166    2.116121   19.999429    ( 0.0000,  0.0000,  0.0000)
  66 O      3.841994    4.000788   19.351270    ( 0.0000,  0.0000,  0.0000)
  67 O      1.105981    8.700648   19.938035    ( 0.0000,  0.0000,  0.0000)
  68 O      4.806858    2.279989   20.886659    ( 0.0000,  0.0000,  0.0000)
  69 O      0.010022    6.744832   21.076292    ( 0.0000,  0.0000,  0.0000)
  70 O      3.837608    8.733052   20.003175    ( 0.0000,  0.0000,  0.0000)
  71 O      1.190889    4.443371   19.944055    ( 0.0000,  0.0000,  0.0000)
  72 O      5.064738    6.354088   20.841693    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:22:12  -4.01   +inf  -266.627489    3             
iter:   2  21:23:15  -4.42  -3.15  -266.620149    3             
iter:   3  21:24:18  -5.14  -3.28  -266.614763    3             
iter:   4  21:25:21  -5.56  -3.65  -266.614068    3             
iter:   5  21:26:24  -5.66  -3.92  -266.613766    2             
iter:   6  21:27:27  -6.27  -3.95  -266.613711    2             
iter:   7  21:28:30  -5.84  -4.20  -266.613906    3             
iter:   8  21:29:34  -7.18  -4.25  -266.613862    2             
iter:   9  21:30:37  -6.25  -4.29  -266.613728    2             
iter:  10  21:31:40  -7.79  -4.73  -266.613734    2             

Converged after 10 iterations.

Dipole moment: (31.631133, 25.026949, -0.060466) |e|*Ang

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

Kinetic:       -620.816078
Potential:     +465.420669
External:        +0.000000
XC:            -121.881101
Entropy (-ST):   -0.551598
Local:          +10.938575
--------------------------
Free energy:   -266.889533
Extrapolated:  -266.613734

Fermi level: -2.36978

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.61508    0.23020
  0   295     -2.57864    0.22245
  0   296     -2.55336    0.21561
  0   297     -2.40736    0.14822

  1   294     -2.67645    0.23887
  1   295     -2.64931    0.23560
  1   296     -2.60858    0.22898
  1   297     -2.49342    0.19374



Forces in eV/Ang:
  0 Cu    0.00092    0.00154    0.04121
  1 Cu    0.00119   -0.00078    0.04753
  2 Cu   -0.00140   -0.00120    0.04127
  3 Cu    0.00217    0.00112    0.04603
  4 Cu    0.00848    0.00548   -0.00534
  5 Cu    0.00737    0.02118   -0.01145
  6 Cu    0.00018    0.00131   -0.01230
  7 Cu    0.00436    0.01674    0.00267
  8 Cu   -0.01915   -0.00920   -0.01305
  9 Cu   -0.01400   -0.00859   -0.00007
 10 Cu   -0.00173   -0.00833   -0.00362
 11 Cu    0.00929   -0.00804    0.00521
 12 Cu   -0.01193   -0.01156    0.02980
 13 Cu    0.02270   -0.04856   -0.07711
 14 Cu   -0.00790    0.07374   -0.25422
 15 Cu   -0.01317   -0.02817   -0.05640
 16 Cu   -0.00008    0.00206    0.04408
 17 Cu    0.00206    0.00152    0.03730
 18 Cu   -0.00038    0.00212    0.04253
 19 Cu    0.00076    0.00132    0.04250
 20 Cu    0.00303    0.00313   -0.01770
 21 Cu    0.00047    0.01321   -0.00373
 22 Cu   -0.00210    0.01403   -0.02351
 23 Cu   -0.00182    0.03208   -0.03728
 24 Cu   -0.00097   -0.00287    0.00779
 25 Cu    0.00326    0.00292    0.00091
 26 Cu   -0.00238    0.00473    0.00596
 27 Cu   -0.00193   -0.01207    0.01209
 28 Cu    0.00464   -0.01512    0.01568
 29 Cu    0.00147   -0.00154    0.02686
 30 Cu    0.00170    0.00135    0.04484
 31 Cu   -0.00251   -0.00125    0.04039
 32 Cu    0.00160    0.02496    0.02337
 33 Cu    0.00465    0.00576   -0.02904
 34 Cu    0.01592   -0.00935   -0.01844
 35 Cu    0.00107    0.00636   -0.00012
 36 Cu    0.00750   -0.00930    0.03941
 37 Cu   -0.00571   -0.00091    0.02441
 38 Cu    0.00157    0.00501    0.04355
 39 Cu   -0.00191    0.00036    0.04495
 40 Cu   -0.00104    0.01353   -0.02798
 41 Cu    0.01147   -0.00696   -0.01110
 42 Cu    0.01487    0.01233   -0.01794
 43 Cu   -0.00527    0.00211    0.00222
 44 Cu   -0.00013   -0.00437    0.00948
 45 Cu   -0.00258   -0.00401    0.02777
 46 Cu   -0.00747    0.00006    0.03511
 47 Cu   -0.00851   -0.01361    0.01500
 48 H    -0.03251    0.01418    0.00702
 49 H     0.05606    0.02434   -0.04428
 50 H    -0.04544    0.10911   -0.14401
 51 H    -0.10300   -0.06746   -0.24368
 52 H    -0.00329    0.24226    1.21508
 53 H     0.04871   -0.00334   -0.01783
 54 H     0.04830   -0.00086   -0.01151
 55 H    -0.08443    0.05461   -0.11909
 56 H     0.18614   -0.39063   -0.02575
 57 H     0.00490   -0.02564   -0.00946
 58 H     0.00778   -0.02136   -0.00511
 59 H     0.01206    0.01383   -0.00185
 60 H     0.00742   -0.00749   -0.01997
 61 H     0.02801    0.05100   -0.02698
 62 H     0.01343    0.03723   -0.01435
 63 H     0.03682    0.06431   -0.09525
 64 H    -0.01822    0.01866   -0.02446
 65 O    -0.06806    0.00296    0.00738
 66 O    -0.07586   -0.22305   -0.29664
 67 O     0.00943    0.02373    0.01262
 68 O    -0.12449    0.20502   -0.44898
 69 O    -0.03467   -0.01666    0.02677
 70 O     0.00864    0.05298    0.02927
 71 O     0.13939   -0.05353   -0.03750
 72 O    -0.07513    0.00843    0.04650

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.177733    1.501806   14.203860    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.457325    3.718765   14.199789    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740784    1.501125   14.207187    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023135    3.718447   14.205308    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.317358    4.471626   16.299876    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.020544    2.260357   16.358482    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.741634    4.453947   16.336793    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.462060    2.255334   16.338016    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.739155    5.932589   14.211021    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025433    8.171608   14.194737    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309224    5.943296   14.200006    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592306    8.175242   14.195644    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601567    6.703379   16.295805    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.309466    8.933846   16.303731    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026179    6.699160   16.287882    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299466    1.500052   14.210267    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593132    3.717145   14.192227    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.169225    4.474292   16.282666    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.597680    2.247425   16.295641    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170203    5.945934   14.191848    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455666    8.171354   14.189474    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.742335    8.925893   16.284048    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456431    6.697168   16.289707    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.174823    8.929326   16.283424    ( 0.0000,  0.0000,  0.0000)
  48 H      0.265712    1.238918   20.075997    ( 0.0000,  0.0000,  0.0000)
  49 H      7.164450    2.103041   19.041062    ( 0.0000,  0.0000,  0.0000)
  50 H      5.806484    2.185306   20.755723    ( 0.0000,  0.0000,  0.0000)
  51 H      2.858593    4.145747   19.631835    ( 0.0000,  0.0000,  0.0000)
  52 H      3.847307    3.729955   18.289847    ( 0.0000,  0.0000,  0.0000)
  53 H      0.688253    3.564874   20.070606    ( 0.0000,  0.0000,  0.0000)
  54 H      0.911844    4.709478   19.025152    ( 0.0000,  0.0000,  0.0000)
  55 H      4.444609    1.354818   20.664006    ( 0.0000,  0.0000,  0.0000)
  56 H      4.289036    3.184794   20.039659    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435219    5.882552   20.812194    ( 0.0000,  0.0000,  0.0000)
  58 H      6.720905    6.600995   20.956347    ( 0.0000,  0.0000,  0.0000)
  59 H      2.816858    8.699501   20.048186    ( 0.0000,  0.0000,  0.0000)
  60 H      4.016200    8.763610   19.023702    ( 0.0000,  0.0000,  0.0000)
  61 H      0.622898    7.875566   20.421041    ( 0.0000,  0.0000,  0.0000)
  62 H      0.985200    8.499451   18.972473    ( 0.0000,  0.0000,  0.0000)
  63 H      4.709882    5.624356   20.274427    ( 0.0000,  0.0000,  0.0000)
  64 H      4.568737    7.172735   20.546341    ( 0.0000,  0.0000,  0.0000)
  65 O      7.443027    2.117032   19.997435    ( 0.0000,  0.0000,  0.0000)
  66 O      3.842066    3.997335   19.344713    ( 0.0000,  0.0000,  0.0000)
  67 O      1.105908    8.701520   19.938819    ( 0.0000,  0.0000,  0.0000)
  68 O      4.806835    2.278975   20.889235    ( 0.0000,  0.0000,  0.0000)
  69 O      0.009078    6.744236   21.075520    ( 0.0000,  0.0000,  0.0000)
  70 O      3.837809    8.732317   20.001952    ( 0.0000,  0.0000,  0.0000)
  71 O      1.193513    4.441681   19.944189    ( 0.0000,  0.0000,  0.0000)
  72 O      5.062184    6.351877   20.840669    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:35:27  -3.89   +inf  -266.619880    3             
iter:   2  21:36:30  -4.45  -3.15  -266.612164    3             
iter:   3  21:37:33  -5.12  -3.28  -266.607626    3             
iter:   4  21:38:36  -5.44  -3.59  -266.606713    3             
iter:   5  21:39:39  -5.51  -3.85  -266.606424    2             
iter:   6  21:40:42  -6.14  -3.90  -266.606341    2             
iter:   7  21:41:46  -5.71  -4.14  -266.606537    3             
iter:   8  21:42:49  -6.95  -4.24  -266.606490    2             
iter:   9  21:43:52  -6.13  -4.27  -266.606346    2             
iter:  10  21:44:55  -7.85  -4.63  -266.606351    2             

Converged after 10 iterations.

Dipole moment: (31.749819, 25.050008, -0.069376) |e|*Ang

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

Kinetic:       -620.944865
Potential:     +465.521858
External:        +0.000000
XC:            -121.846088
Entropy (-ST):   -0.551589
Local:          +10.938538
--------------------------
Free energy:   -266.882145
Extrapolated:  -266.606351

Fermi level: -2.37691

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.62260    0.23026
  0   295     -2.58583    0.22246
  0   296     -2.56053    0.21563
  0   297     -2.41458    0.14827

  1   294     -2.68392    0.23891
  1   295     -2.65626    0.23558
  1   296     -2.61581    0.22900
  1   297     -2.50036    0.19365



Forces in eV/Ang:
  0 Cu    0.00088    0.00149    0.04085
  1 Cu    0.00112   -0.00065    0.04753
  2 Cu   -0.00125   -0.00114    0.04104
  3 Cu    0.00233    0.00121    0.04603
  4 Cu    0.00828    0.00836    0.00236
  5 Cu    0.00767    0.02118   -0.00980
  6 Cu   -0.00309    0.00304   -0.00741
  7 Cu    0.00403    0.01693    0.00467
  8 Cu   -0.01924   -0.01121   -0.01230
  9 Cu   -0.01670   -0.01072   -0.00872
 10 Cu   -0.00212   -0.01016   -0.00318
 11 Cu    0.01188   -0.01009   -0.00299
 12 Cu   -0.01121   -0.01335    0.03169
 13 Cu    0.02121   -0.04672   -0.08314
 14 Cu   -0.00882    0.08121   -0.29782
 15 Cu   -0.00887   -0.02302   -0.05665
 16 Cu   -0.00026    0.00196    0.04401
 17 Cu    0.00203    0.00145    0.03681
 18 Cu   -0.00032    0.00202    0.04304
 19 Cu    0.00063    0.00117    0.04254
 20 Cu    0.00271    0.00400   -0.01756
 21 Cu   -0.00220    0.01164    0.00360
 22 Cu   -0.00226    0.01434   -0.02480
 23 Cu   -0.00172    0.03821   -0.04691
 24 Cu    0.00023   -0.00197    0.00782
 25 Cu    0.00215    0.00194    0.00330
 26 Cu   -0.00243    0.00271    0.00418
 27 Cu   -0.00187   -0.01433    0.01340
 28 Cu    0.00503   -0.01558    0.01609
 29 Cu    0.00243   -0.00085    0.02893
 30 Cu    0.00161    0.00143    0.04463
 31 Cu   -0.00257   -0.00103    0.04001
 32 Cu    0.00065    0.02613    0.02479
 33 Cu    0.00711    0.00800   -0.02505
 34 Cu    0.01650   -0.01192   -0.01946
 35 Cu    0.00134    0.00592    0.00225
 36 Cu    0.00693   -0.01068    0.04166
 37 Cu   -0.00509   -0.00274    0.02516
 38 Cu    0.00172    0.00494    0.04336
 39 Cu   -0.00172    0.00027    0.04496
 40 Cu   -0.00125    0.01452   -0.02760
 41 Cu    0.01122   -0.01068   -0.00616
 42 Cu    0.01712    0.01081   -0.01104
 43 Cu   -0.00443    0.00125    0.00457
 44 Cu   -0.00140   -0.00361    0.00930
 45 Cu   -0.00304   -0.00557    0.03086
 46 Cu   -0.00887    0.00117    0.03707
 47 Cu   -0.00824   -0.01231    0.01626
 48 H    -0.02995    0.01692    0.00526
 49 H     0.05266    0.02476   -0.03740
 50 H    -0.03980    0.10537   -0.13876
 51 H    -0.10705   -0.05518   -0.24153
 52 H    -0.01754    0.21351    1.18747
 53 H     0.04925   -0.00908   -0.01716
 54 H     0.04935   -0.00298   -0.00223
 55 H    -0.08266    0.05247   -0.11600
 56 H     0.18980   -0.38735   -0.02266
 57 H     0.00151   -0.01728   -0.00628
 58 H     0.00252   -0.02268   -0.00751
 59 H     0.00495    0.01051   -0.00094
 60 H     0.00497   -0.00639    0.00554
 61 H     0.02570    0.04916   -0.02516
 62 H     0.01312    0.03815   -0.00925
 63 H     0.03795    0.06873   -0.08697
 64 H    -0.01760    0.02096   -0.02405
 65 O    -0.06733   -0.00093    0.00661
 66 O    -0.05736   -0.20141   -0.21556
 67 O     0.00854    0.02299    0.00356
 68 O    -0.13517    0.21873   -0.47303
 69 O    -0.02151   -0.03048    0.02382
 70 O     0.02187    0.05197    0.00131
 71 O     0.13985   -0.04382   -0.04803
 72 O    -0.07669    0.00103    0.04379

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.177318    1.502603   14.203692    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.457544    3.719334   14.203201    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740493    1.501627   14.207685    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022074    3.719014   14.209095    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.316422    4.472440   16.301242    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.019697    2.259694   16.361751    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.740702    4.453491   16.345313    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.459916    2.253499   16.338463    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738770    5.930976   14.214349    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.024723    8.171101   14.194889    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308910    5.943869   14.199821    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591762    8.176585   14.195765    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.600772    6.704093   16.295425    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.308628    8.934059   16.303776    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.025712    6.699089   16.289073    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298350    1.501180   14.210857    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.592531    3.718159   14.192088    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.168086    4.474934   16.283409    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.596501    2.248130   16.295402    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169827    5.946533   14.191673    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455633    8.170865   14.189685    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.741631    8.925504   16.283638    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.455567    6.696810   16.291021    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173709    8.928863   16.283208    ( 0.0000,  0.0000,  0.0000)
  48 H      0.262995    1.240077   20.076858    ( 0.0000,  0.0000,  0.0000)
  49 H      7.169241    2.103925   19.036570    ( 0.0000,  0.0000,  0.0000)
  50 H      5.805592    2.185183   20.755117    ( 0.0000,  0.0000,  0.0000)
  51 H      2.857076    4.136766   19.620669    ( 0.0000,  0.0000,  0.0000)
  52 H      3.857382    3.731655   18.280365    ( 0.0000,  0.0000,  0.0000)
  53 H      0.687541    3.564855   20.070576    ( 0.0000,  0.0000,  0.0000)
  54 H      0.913620    4.710185   19.026785    ( 0.0000,  0.0000,  0.0000)
  55 H      4.445888    1.353551   20.667753    ( 0.0000,  0.0000,  0.0000)
  56 H      4.287948    3.183834   20.032061    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434781    5.881442   20.813155    ( 0.0000,  0.0000,  0.0000)
  58 H      6.719878    6.599527   20.956231    ( 0.0000,  0.0000,  0.0000)
  59 H      2.817385    8.700874   20.048095    ( 0.0000,  0.0000,  0.0000)
  60 H      4.014849    8.761340   19.021721    ( 0.0000,  0.0000,  0.0000)
  61 H      0.623315    7.876768   20.420714    ( 0.0000,  0.0000,  0.0000)
  62 H      0.985834    8.501398   18.973272    ( 0.0000,  0.0000,  0.0000)
  63 H      4.708436    5.622555   20.269864    ( 0.0000,  0.0000,  0.0000)
  64 H      4.565726    7.169947   20.544946    ( 0.0000,  0.0000,  0.0000)
  65 O      7.441191    2.118051   19.994725    ( 0.0000,  0.0000,  0.0000)
  66 O      3.842178    3.992840   19.337271    ( 0.0000,  0.0000,  0.0000)
  67 O      1.105826    8.702808   19.939841    ( 0.0000,  0.0000,  0.0000)
  68 O      4.806298    2.278330   20.891219    ( 0.0000,  0.0000,  0.0000)
  69 O      0.007387    6.743689   21.074722    ( 0.0000,  0.0000,  0.0000)
  70 O      3.838286    8.731365   20.000016    ( 0.0000,  0.0000,  0.0000)
  71 O      1.196877    4.439712   19.943819    ( 0.0000,  0.0000,  0.0000)
  72 O      5.058575    6.348780   20.839491    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:47:41  -3.79   +inf  -266.614390    3             
iter:   2  21:48:44  -4.35  -3.10  -266.605244    3             
iter:   3  21:49:47  -5.04  -3.24  -266.599439    3             
iter:   4  21:50:50  -5.41  -3.54  -266.598441    3             
iter:   5  21:51:53  -5.39  -3.80  -266.598164    2             
iter:   6  21:52:56  -6.10  -3.82  -266.598026    2             
iter:   7  21:53:59  -5.62  -4.04  -266.598211    3             
iter:   8  21:55:02  -6.83  -4.21  -266.598169    2             
iter:   9  21:56:05  -6.15  -4.23  -266.598016    2             
iter:  10  21:57:09  -7.72  -4.57  -266.598023    2             

Converged after 10 iterations.

Dipole moment: (31.925720, 25.124595, -0.077709) |e|*Ang

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

Kinetic:       -621.037357
Potential:     +465.595628
External:        +0.000000
XC:            -121.821209
Entropy (-ST):   -0.551582
Local:          +10.940706
--------------------------
Free energy:   -266.873814
Extrapolated:  -266.598023

Fermi level: -2.38363

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.62964    0.23033
  0   295     -2.59257    0.22247
  0   296     -2.56732    0.21565
  0   297     -2.42141    0.14834

  1   294     -2.69098    0.23895
  1   295     -2.66276    0.23555
  1   296     -2.62267    0.22902
  1   297     -2.50685    0.19355



Forces in eV/Ang:
  0 Cu    0.00081    0.00133    0.04109
  1 Cu    0.00118   -0.00064    0.04795
  2 Cu   -0.00114   -0.00115    0.04127
  3 Cu    0.00234    0.00118    0.04645
  4 Cu    0.00808    0.01106    0.01108
  5 Cu    0.00796    0.02095   -0.00770
  6 Cu   -0.00616    0.00480   -0.00214
  7 Cu    0.00358    0.01691    0.00701
  8 Cu   -0.01922   -0.01314   -0.01197
  9 Cu   -0.01909   -0.01232   -0.01943
 10 Cu   -0.00268   -0.01202   -0.00344
 11 Cu    0.01392   -0.01172   -0.01374
 12 Cu   -0.01093   -0.01587    0.03185
 13 Cu    0.01878   -0.04262   -0.08898
 14 Cu   -0.00945    0.08320   -0.33074
 15 Cu   -0.00395   -0.01640   -0.05610
 16 Cu   -0.00028    0.00195    0.04442
 17 Cu    0.00201    0.00144    0.03681
 18 Cu   -0.00027    0.00204    0.04384
 19 Cu    0.00058    0.00116    0.04298
 20 Cu    0.00260    0.00472   -0.01735
 21 Cu   -0.00453    0.00986    0.01152
 22 Cu   -0.00243    0.01507   -0.02548
 23 Cu   -0.00171    0.04438   -0.05695
 24 Cu    0.00157   -0.00005    0.00748
 25 Cu    0.00151    0.00051    0.00539
 26 Cu   -0.00233   -0.00122    0.00156
 27 Cu   -0.00174   -0.01636    0.01519
 28 Cu    0.00481   -0.01518    0.01672
 29 Cu    0.00183   -0.00020    0.02899
 30 Cu    0.00159    0.00143    0.04487
 31 Cu   -0.00262   -0.00095    0.04018
 32 Cu   -0.00038    0.02736    0.02567
 33 Cu    0.00925    0.01028   -0.02074
 34 Cu    0.01735   -0.01468   -0.02095
 35 Cu    0.00165    0.00445    0.00476
 36 Cu    0.00676   -0.01272    0.04103
 37 Cu   -0.00411   -0.00447    0.02549
 38 Cu    0.00173    0.00497    0.04363
 39 Cu   -0.00162    0.00033    0.04541
 40 Cu   -0.00174    0.01543   -0.02705
 41 Cu    0.01091   -0.01392   -0.00154
 42 Cu    0.01893    0.00913   -0.00365
 43 Cu   -0.00408    0.00012    0.00653
 44 Cu   -0.00314   -0.00182    0.00853
 45 Cu   -0.00370   -0.00562    0.03240
 46 Cu   -0.00887    0.00257    0.03692
 47 Cu   -0.00714   -0.00987    0.01813
 48 H    -0.02537    0.01670    0.00333
 49 H     0.04327    0.02473   -0.04007
 50 H    -0.04472    0.10603   -0.13509
 51 H    -0.11098   -0.04372   -0.23297
 52 H    -0.03428    0.18729    1.17525
 53 H     0.05918   -0.00187   -0.01921
 54 H     0.03973    0.00462   -0.02561
 55 H    -0.08568    0.05232   -0.11970
 56 H     0.18734   -0.38518   -0.01776
 57 H    -0.00983    0.00659    0.00157
 58 H    -0.01414   -0.02554   -0.01130
 59 H     0.01051    0.00663   -0.00072
 60 H     0.00974   -0.00285   -0.00373
 61 H     0.02230    0.04756   -0.02334
 62 H     0.01221    0.03763   -0.00773
 63 H     0.03918    0.07293   -0.07690
 64 H    -0.01526    0.02181   -0.02249
 65 O    -0.06195    0.00049    0.02221
 66 O    -0.03313   -0.17728   -0.17050
 67 O     0.00973    0.02213    0.00132
 68 O    -0.12412    0.22131   -0.48713
 69 O     0.01092   -0.05641    0.01752
 70 O     0.00834    0.04835    0.02555
 71 O     0.14026   -0.06060   -0.01792
 72 O    -0.08023   -0.00092    0.03966

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.176740    1.503244   14.203473    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.457242    3.719554   14.206245    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740113    1.501786   14.208312    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021404    3.719242   14.212629    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.315405    4.473115   16.303313    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018466    2.258827   16.365075    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.739602    4.454514   16.349183    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.457826    2.251522   16.338687    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738326    5.930039   14.216955    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.024027    8.170437   14.195083    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308461    5.944444   14.199840    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591121    8.178036   14.195639    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.599817    6.704643   16.294809    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307734    8.934027   16.303623    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.025479    6.699182   16.290982    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297121    1.502193   14.211390    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.591833    3.719406   14.192158    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166623    4.475429   16.284638    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.595136    2.248538   16.294996    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169448    5.947137   14.191695    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455471    8.170210   14.189941    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.740740    8.924463   16.283278    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.454200    6.696541   16.293055    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172352    8.928153   16.282821    ( 0.0000,  0.0000,  0.0000)
  48 H      0.259984    1.241793   20.077719    ( 0.0000,  0.0000,  0.0000)
  49 H      7.175078    2.105201   19.030885    ( 0.0000,  0.0000,  0.0000)
  50 H      5.804481    2.184701   20.755888    ( 0.0000,  0.0000,  0.0000)
  51 H      2.855228    4.127211   19.606411    ( 0.0000,  0.0000,  0.0000)
  52 H      3.869019    3.730769   18.269303    ( 0.0000,  0.0000,  0.0000)
  53 H      0.686821    3.565031   20.070601    ( 0.0000,  0.0000,  0.0000)
  54 H      0.915169    4.711125   19.028268    ( 0.0000,  0.0000,  0.0000)
  55 H      4.447611    1.351477   20.674053    ( 0.0000,  0.0000,  0.0000)
  56 H      4.287585    3.182294   20.023036    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433732    5.881054   20.814602    ( 0.0000,  0.0000,  0.0000)
  58 H      6.717860    6.597638   20.955755    ( 0.0000,  0.0000,  0.0000)
  59 H      2.818049    8.702398   20.048073    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013285    8.758700   19.019506    ( 0.0000,  0.0000,  0.0000)
  61 H      0.623581    7.878426   20.420462    ( 0.0000,  0.0000,  0.0000)
  62 H      0.986517    8.504136   18.974449    ( 0.0000,  0.0000,  0.0000)
  63 H      4.706297    5.620547   20.264474    ( 0.0000,  0.0000,  0.0000)
  64 H      4.562023    7.166416   20.543353    ( 0.0000,  0.0000,  0.0000)
  65 O      7.438828    2.119214   19.991905    ( 0.0000,  0.0000,  0.0000)
  66 O      3.843008    3.987135   19.329117    ( 0.0000,  0.0000,  0.0000)
  67 O      1.105761    8.704486   19.941064    ( 0.0000,  0.0000,  0.0000)
  68 O      4.805698    2.278154   20.892109    ( 0.0000,  0.0000,  0.0000)
  69 O      0.006083    6.742168   21.073750    ( 0.0000,  0.0000,  0.0000)
  70 O      3.838550    8.729941   19.998271    ( 0.0000,  0.0000,  0.0000)
  71 O      1.201021    4.436844   19.944093    ( 0.0000,  0.0000,  0.0000)
  72 O      5.053647    6.344645   20.838041    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:59:54  -3.77   +inf  -266.601725    3             
iter:   2  22:00:57  -4.48  -3.15  -266.594633    3             
iter:   3  22:02:00  -5.17  -3.29  -266.590790    3             
iter:   4  22:03:04  -5.46  -3.54  -266.589978    3             
iter:   5  22:04:07  -5.34  -3.78  -266.589733    3             
iter:   6  22:05:10  -6.13  -3.79  -266.589563    3             
iter:   7  22:06:13  -5.68  -4.02  -266.589678    3             
iter:   8  22:07:17  -6.75  -4.26  -266.589677    2             
iter:   9  22:08:20  -6.27  -4.25  -266.589540    2             
iter:  10  22:09:23  -7.64  -4.56  -266.589556    2             

Converged after 10 iterations.

Dipole moment: (32.080544, 25.255098, -0.085780) |e|*Ang

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

Kinetic:       -621.075217
Potential:     +465.620247
External:        +0.000000
XC:            -121.801061
Entropy (-ST):   -0.551577
Local:          +10.942264
--------------------------
Free energy:   -266.865344
Extrapolated:  -266.589556

Fermi level: -2.39044

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.63662    0.23035
  0   295     -2.59944    0.22248
  0   296     -2.57418    0.21566
  0   297     -2.42839    0.14844

  1   294     -2.69810    0.23898
  1   295     -2.66938    0.23552
  1   296     -2.62967    0.22906
  1   297     -2.51333    0.19340



Forces in eV/Ang:
  0 Cu    0.00075    0.00119    0.04104
  1 Cu    0.00107   -0.00039    0.04805
  2 Cu   -0.00084   -0.00116    0.04119
  3 Cu    0.00256    0.00136    0.04649
  4 Cu    0.00790    0.01314    0.01918
  5 Cu    0.00846    0.02090   -0.00577
  6 Cu   -0.00871    0.00656    0.00243
  7 Cu    0.00274    0.01702    0.00905
  8 Cu   -0.01913   -0.01463   -0.01135
  9 Cu   -0.02049   -0.01290   -0.03141
 10 Cu   -0.00331   -0.01340   -0.00431
 11 Cu    0.01485   -0.01244   -0.02604
 12 Cu   -0.01183   -0.01864    0.02864
 13 Cu    0.01618   -0.03652   -0.09623
 14 Cu   -0.00914    0.07659   -0.34363
 15 Cu    0.00144   -0.00865   -0.05590
 16 Cu   -0.00051    0.00194    0.04456
 17 Cu    0.00197    0.00120    0.03653
 18 Cu   -0.00018    0.00207    0.04418
 19 Cu    0.00030    0.00088    0.04291
 20 Cu    0.00226    0.00483   -0.01750
 21 Cu   -0.00629    0.00793    0.01830
 22 Cu   -0.00264    0.01584   -0.02559
 23 Cu   -0.00169    0.04946   -0.06588
 24 Cu    0.00270    0.00295    0.00740
 25 Cu    0.00129   -0.00144    0.00732
 26 Cu   -0.00203   -0.00664    0.00016
 27 Cu   -0.00166   -0.01779    0.01647
 28 Cu    0.00410   -0.01393    0.01665
 29 Cu   -0.00069    0.00003    0.02507
 30 Cu    0.00139    0.00143    0.04474
 31 Cu   -0.00269   -0.00070    0.04005
 32 Cu   -0.00148    0.02905    0.02558
 33 Cu    0.01076    0.01255   -0.01705
 34 Cu    0.01874   -0.01720   -0.02210
 35 Cu    0.00205    0.00138    0.00678
 36 Cu    0.00768   -0.01474    0.03950
 37 Cu   -0.00317   -0.00597    0.02530
 38 Cu    0.00191    0.00500    0.04362
 39 Cu   -0.00129    0.00016    0.04538
 40 Cu   -0.00213    0.01575   -0.02678
 41 Cu    0.01058   -0.01633    0.00137
 42 Cu    0.02010    0.00736    0.00251
 43 Cu   -0.00418   -0.00142    0.00802
 44 Cu   -0.00496    0.00120    0.00803
 45 Cu   -0.00412   -0.00357    0.03384
 46 Cu   -0.00675    0.00405    0.03291
 47 Cu   -0.00535   -0.00645    0.01831
 48 H    -0.01879    0.01342    0.00219
 49 H     0.03866    0.02514   -0.01553
 50 H    -0.03762    0.10915   -0.13806
 51 H    -0.09947   -0.03973   -0.21655
 52 H    -0.05019    0.17221    1.18716
 53 H     0.06257   -0.01310   -0.01848
 54 H     0.04604   -0.00215    0.00109
 55 H    -0.08902    0.06590   -0.12893
 56 H     0.17815   -0.38670   -0.00734
 57 H     0.01298   -0.03963   -0.01138
 58 H     0.01303   -0.02484   -0.00940
 59 H     0.00544    0.00173    0.00041
 60 H     0.01242    0.00133    0.00493
 61 H     0.02253    0.04728   -0.02388
 62 H     0.00970    0.03444   -0.01552
 63 H     0.03318    0.05981   -0.07967
 64 H    -0.01508    0.02599   -0.02201
 65 O    -0.06057    0.00154    0.00666
 66 O    -0.03016   -0.14972   -0.18146
 67 O     0.00724    0.01924    0.01242
 68 O    -0.12506    0.19895   -0.48475
 69 O    -0.05884   -0.00235    0.03086
 70 O     0.01293    0.04539    0.02582
 71 O     0.13787   -0.03673   -0.06261
 72 O    -0.06778    0.01802    0.05288

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.175983    1.503618   14.203194    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456198    3.719301   14.208034    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739605    1.501473   14.209007    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021325    3.718989   14.215001    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314282    4.473520   16.305961    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016500    2.258326   16.368144    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.738372    4.457684   16.345190    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.456214    2.250012   16.338530    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737822    5.930367   14.217945    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023437    8.169787   14.195251    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307844    5.944920   14.200161    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590387    8.179331   14.195067    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.598685    6.704960   16.293898    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306713    8.933863   16.303151    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.025458    6.699619   16.293478    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295821    1.502932   14.211773    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.591039    3.720764   14.192523    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164826    4.475682   16.286248    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.593618    2.248562   16.294329    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169066    5.947676   14.191966    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455038    8.169560   14.190145    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.739615    8.922824   16.282992    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.452310    6.696566   16.295637    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.170831    8.927411   16.282178    ( 0.0000,  0.0000,  0.0000)
  48 H      0.257183    1.243960   20.078459    ( 0.0000,  0.0000,  0.0000)
  49 H      7.181744    2.106855   19.025166    ( 0.0000,  0.0000,  0.0000)
  50 H      5.803713    2.183633   20.758950    ( 0.0000,  0.0000,  0.0000)
  51 H      2.853533    4.117729   19.588715    ( 0.0000,  0.0000,  0.0000)
  52 H      3.881542    3.723514   18.257837    ( 0.0000,  0.0000,  0.0000)
  53 H      0.686198    3.564982   20.070758    ( 0.0000,  0.0000,  0.0000)
  54 H      0.916485    4.712121   19.030815    ( 0.0000,  0.0000,  0.0000)
  55 H      4.449882    1.348684   20.683572    ( 0.0000,  0.0000,  0.0000)
  56 H      4.288152    3.179950   20.012398    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433018    5.879427   20.816036    ( 0.0000,  0.0000,  0.0000)
  58 H      6.715958    6.595298   20.954901    ( 0.0000,  0.0000,  0.0000)
  59 H      2.818635    8.703762   20.048200    ( 0.0000,  0.0000,  0.0000)
  60 H      4.011600    8.755796   19.017427    ( 0.0000,  0.0000,  0.0000)
  61 H      0.623616    7.880558   20.420336    ( 0.0000,  0.0000,  0.0000)
  62 H      0.987087    8.507517   18.975717    ( 0.0000,  0.0000,  0.0000)
  63 H      4.703170    5.617809   20.258342    ( 0.0000,  0.0000,  0.0000)
  64 H      4.557526    7.162272   20.541524    ( 0.0000,  0.0000,  0.0000)
  65 O      7.436045    2.120520   19.988367    ( 0.0000,  0.0000,  0.0000)
  66 O      3.844619    3.981000   19.318410    ( 0.0000,  0.0000,  0.0000)
  67 O      1.105586    8.706360   19.943093    ( 0.0000,  0.0000,  0.0000)
  68 O      4.805064    2.277546   20.891672    ( 0.0000,  0.0000,  0.0000)
  69 O      0.002063    6.741950   21.073333    ( 0.0000,  0.0000,  0.0000)
  70 O      3.838669    8.727664   19.996926    ( 0.0000,  0.0000,  0.0000)
  71 O      1.205862    4.434128   19.943151    ( 0.0000,  0.0000,  0.0000)
  72 O      5.047889    6.340101   20.836949    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:13:10  -3.74   +inf  -266.587580    3             
iter:   2  22:14:13  -4.79  -3.32  -266.584560    3             
iter:   3  22:15:17  -5.46  -3.44  -266.583527    3             
iter:   4  22:16:20  -5.49  -3.58  -266.582998    3             
iter:   5  22:17:23  -5.48  -3.77  -266.582665    2             
iter:   6  22:18:26  -6.22  -3.87  -266.582560    2             
iter:   7  22:19:29  -5.93  -4.08  -266.582633    2             
iter:   8  22:20:33  -6.71  -4.35  -266.582671    2             
iter:   9  22:21:36  -6.59  -4.30  -266.582559    2             
iter:  10  22:22:39  -7.54  -4.55  -266.582584    2             

Converged after 10 iterations.

Dipole moment: (32.434060, 25.426409, -0.091366) |e|*Ang

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

Kinetic:       -621.207536
Potential:     +465.726871
External:        +0.000000
XC:            -121.770194
Entropy (-ST):   -0.551527
Local:          +10.944038
--------------------------
Free energy:   -266.858347
Extrapolated:  -266.582584

Fermi level: -2.39517

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.64106    0.23030
  0   295     -2.60432    0.22252
  0   296     -2.57889    0.21565
  0   297     -2.43331    0.14855

  1   294     -2.70292    0.23899
  1   295     -2.67396    0.23550
  1   296     -2.63467    0.22911
  1   297     -2.51768    0.19324



Forces in eV/Ang:
  0 Cu    0.00068    0.00104    0.04192
  1 Cu    0.00125   -0.00032    0.04868
  2 Cu   -0.00080   -0.00111    0.04223
  3 Cu    0.00242    0.00142    0.04714
  4 Cu    0.00759    0.01366    0.02497
  5 Cu    0.00823    0.02059   -0.00436
  6 Cu   -0.00944    0.00734    0.00521
  7 Cu    0.00229    0.01672    0.01044
  8 Cu   -0.01968   -0.01586   -0.01147
  9 Cu   -0.02022   -0.01123   -0.04124
 10 Cu   -0.00384   -0.01365   -0.00627
 11 Cu    0.01381   -0.01106   -0.03681
 12 Cu   -0.01302   -0.02144    0.02421
 13 Cu    0.01605   -0.02962   -0.10289
 14 Cu   -0.00883    0.05947   -0.32634
 15 Cu    0.00412   -0.00001   -0.05423
 16 Cu   -0.00033    0.00194    0.04527
 17 Cu    0.00194    0.00108    0.03732
 18 Cu   -0.00016    0.00212    0.04473
 19 Cu    0.00031    0.00078    0.04345
 20 Cu    0.00199    0.00471   -0.01785
 21 Cu   -0.00662    0.00689    0.02257
 22 Cu   -0.00286    0.01695   -0.02497
 23 Cu   -0.00179    0.05208   -0.07068
 24 Cu    0.00359    0.00609    0.00725
 25 Cu    0.00138   -0.00302    0.00875
 26 Cu   -0.00157   -0.01226    0.00031
 27 Cu   -0.00158   -0.01945    0.01933
 28 Cu    0.00339   -0.01120    0.01727
 29 Cu   -0.00479   -0.00166    0.01855
 30 Cu    0.00144    0.00144    0.04568
 31 Cu   -0.00270   -0.00060    0.04091
 32 Cu   -0.00245    0.03049    0.02432
 33 Cu    0.01049    0.01373   -0.01503
 34 Cu    0.02126   -0.01962   -0.02324
 35 Cu    0.00257   -0.00302    0.00759
 36 Cu    0.01007   -0.01707    0.03460
 37 Cu   -0.00220   -0.00489    0.02633
 38 Cu    0.00176    0.00501    0.04420
 39 Cu   -0.00125    0.00012    0.04601
 40 Cu   -0.00269    0.01593   -0.02679
 41 Cu    0.01018   -0.01671    0.00201
 42 Cu    0.01967    0.00650    0.00619
 43 Cu   -0.00456   -0.00272    0.00901
 44 Cu   -0.00672    0.00457    0.00725
 45 Cu   -0.00368    0.00201    0.03612
 46 Cu   -0.00291    0.00337    0.02555
 47 Cu   -0.00411   -0.00209    0.02028
 48 H    -0.01490    0.01297    0.00122
 49 H     0.02171    0.02458   -0.02654
 50 H    -0.03127    0.11386   -0.14854
 51 H    -0.07179   -0.04020   -0.19754
 52 H    -0.06825    0.17292    1.19310
 53 H     0.07899   -0.00275   -0.02156
 54 H     0.02956    0.01307   -0.04096
 55 H    -0.10291    0.05870   -0.15283
 56 H     0.15947   -0.37982    0.00302
 57 H    -0.02764    0.04152    0.01461
 58 H    -0.04016   -0.03339   -0.01649
 59 H    -0.00079   -0.00551    0.00325
 60 H     0.01401    0.00507    0.02554
 61 H     0.01641    0.04444   -0.02135
 62 H     0.01041    0.03482    0.00096
 63 H     0.04294    0.07894   -0.05637
 64 H    -0.01583    0.03115   -0.02101
 65 O    -0.03491    0.00197    0.04282
 66 O    -0.02934   -0.14732   -0.18679
 67 O     0.00733    0.01885   -0.01059
 68 O    -0.11385    0.20953   -0.46378
 69 O     0.06091   -0.09911    0.00549
 70 O     0.01627    0.04501    0.01394
 71 O     0.14297   -0.05950   -0.01342
 72 O    -0.08404   -0.00433    0.02945

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.174992    1.503621   14.202815    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454273    3.718599   14.207554    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738924    1.500632   14.209621    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021932    3.718247   14.215129    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313051    4.473541   16.308864    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.013466    2.259101   16.370629    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737068    4.463089   16.331107    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.455477    2.249885   16.337899    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737257    5.932550   14.216427    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023052    8.169428   14.195304    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307034    5.945195   14.200877    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589578    8.180109   14.193928    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.597363    6.704986   16.292785    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305472    8.933862   16.302306    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.025504    6.700588   16.296159    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294588    1.503215   14.211891    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590163    3.721976   14.193206    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162758    4.475607   16.287888    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592007    2.248309   16.293429    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168656    5.948077   14.192515    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.454163    8.169206   14.190162    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.738245    8.920965   16.282915    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.450003    6.697093   16.298278    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.169239    8.927031   16.281338    ( 0.0000,  0.0000,  0.0000)
  48 H      0.255224    1.246499   20.078903    ( 0.0000,  0.0000,  0.0000)
  49 H      7.188097    2.108760   19.019192    ( 0.0000,  0.0000,  0.0000)
  50 H      5.804096    2.181888   20.764793    ( 0.0000,  0.0000,  0.0000)
  51 H      2.853170    4.108902   19.567316    ( 0.0000,  0.0000,  0.0000)
  52 H      3.893701    3.705599   18.247658    ( 0.0000,  0.0000,  0.0000)
  53 H      0.686603    3.565246   20.070923    ( 0.0000,  0.0000,  0.0000)
  54 H      0.916437    4.714097   19.032413    ( 0.0000,  0.0000,  0.0000)
  55 H      4.452110    1.344327   20.695872    ( 0.0000,  0.0000,  0.0000)
  56 H      4.289622    3.176207   20.000116    ( 0.0000,  0.0000,  0.0000)
  57 H      0.430598    5.880633   20.818821    ( 0.0000,  0.0000,  0.0000)
  58 H      6.711509    6.592006   20.953223    ( 0.0000,  0.0000,  0.0000)
  59 H      2.818653    8.704359   20.048672    ( 0.0000,  0.0000,  0.0000)
  60 H      4.009873    8.752804   19.016838    ( 0.0000,  0.0000,  0.0000)
  61 H      0.623015    7.882997   20.420555    ( 0.0000,  0.0000,  0.0000)
  62 H      0.987490    8.511424   18.977973    ( 0.0000,  0.0000,  0.0000)
  63 H      4.699571    5.615186   20.252863    ( 0.0000,  0.0000,  0.0000)
  64 H      4.552281    7.157723   20.539509    ( 0.0000,  0.0000,  0.0000)
  65 O      7.434351    2.121885   19.986196    ( 0.0000,  0.0000,  0.0000)
  66 O      3.847058    3.975083   19.304156    ( 0.0000,  0.0000,  0.0000)
  67 O      1.105285    8.708253   19.944796    ( 0.0000,  0.0000,  0.0000)
  68 O      4.804871    2.277433   20.889810    ( 0.0000,  0.0000,  0.0000)
  69 O      0.001291    6.738100   21.072395    ( 0.0000,  0.0000,  0.0000)
  70 O      3.838869    8.724268   19.995391    ( 0.0000,  0.0000,  0.0000)
  71 O      1.211729    4.430529   19.943358    ( 0.0000,  0.0000,  0.0000)
  72 O      5.040574    6.334479   20.835335    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:26:47  -3.58   +inf  -266.580796    3             
iter:   2  22:27:50  -4.93  -3.42  -266.579898    2             
iter:   3  22:28:54  -5.38  -3.49  -266.579526    2             
iter:   4  22:29:57  -5.00  -3.48  -266.579320    3             
iter:   5  22:31:00  -5.37  -3.67  -266.578189    3             
iter:   6  22:32:03  -5.94  -3.96  -266.578213    2             
iter:   7  22:33:06  -5.90  -4.10  -266.578240    2             
iter:   8  22:34:09  -6.74  -4.30  -266.578169    2             
iter:   9  22:35:12  -6.50  -4.42  -266.578154    2             
iter:  10  22:36:16  -7.43  -4.60  -266.578146    2             

Converged after 10 iterations.

Dipole moment: (32.586409, 25.599484, -0.087779) |e|*Ang

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

Kinetic:       -621.140685
Potential:     +465.672323
External:        +0.000000
XC:            -121.783373
Entropy (-ST):   -0.551485
Local:          +10.949332
--------------------------
Free energy:   -266.853888
Extrapolated:  -266.578146

Fermi level: -2.39327

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.63828    0.23014
  0   295     -2.60295    0.22265
  0   296     -2.57704    0.21567
  0   297     -2.43159    0.14866

  1   294     -2.70076    0.23896
  1   295     -2.67187    0.23548
  1   296     -2.63309    0.22917
  1   297     -2.51543    0.19308



Forces in eV/Ang:
  0 Cu    0.00069   -0.00136    0.04111
  1 Cu    0.00079   -0.00028    0.04815
  2 Cu   -0.00021   -0.00385    0.04107
  3 Cu    0.00314    0.00128    0.04622
  4 Cu    0.00796    0.01368    0.02653
  5 Cu    0.00884    0.01907   -0.00463
  6 Cu   -0.00963    0.00915    0.00557
  7 Cu    0.00112    0.01535    0.01045
  8 Cu   -0.01955   -0.01544   -0.01121
  9 Cu   -0.01770   -0.00804   -0.04873
 10 Cu   -0.00358   -0.01083   -0.00905
 11 Cu    0.01077   -0.00867   -0.04648
 12 Cu   -0.01417   -0.02312    0.00943
 13 Cu    0.01921   -0.03043   -0.11524
 14 Cu   -0.00803    0.03150   -0.27949
 15 Cu    0.00348    0.00018   -0.05869
 16 Cu   -0.00062    0.00462    0.04504
 17 Cu    0.00182    0.00085    0.03696
 18 Cu    0.00012    0.00450    0.04408
 19 Cu    0.00013    0.00059    0.04254
 20 Cu    0.00085    0.00183   -0.01992
 21 Cu   -0.00526    0.00816    0.02125
 22 Cu   -0.00354    0.01967   -0.02345
 23 Cu   -0.00214    0.04943   -0.07493
 24 Cu    0.00353    0.01013    0.00459
 25 Cu    0.00235   -0.00496    0.00468
 26 Cu   -0.00119   -0.01655    0.00221
 27 Cu   -0.00053   -0.01675    0.01779
 28 Cu    0.00267   -0.00700    0.01459
 29 Cu   -0.00950   -0.00070    0.00297
 30 Cu    0.00087   -0.00121    0.04472
 31 Cu   -0.00294   -0.00046    0.04005
 32 Cu   -0.00383    0.02995    0.02116
 33 Cu    0.00884    0.01589   -0.01555
 34 Cu    0.02272   -0.02021   -0.02431
 35 Cu    0.00281   -0.00731    0.00407
 36 Cu    0.01314   -0.01740    0.02304
 37 Cu   -0.00186   -0.00569    0.02528
 38 Cu    0.00184    0.00780    0.04369
 39 Cu   -0.00093    0.00005    0.04507
 40 Cu   -0.00285    0.01332   -0.02906
 41 Cu    0.01002   -0.01589   -0.00265
 42 Cu    0.01786    0.00829    0.00407
 43 Cu   -0.00567   -0.00445    0.00517
 44 Cu   -0.00744    0.00843    0.00504
 45 Cu   -0.00393    0.01244    0.03353
 46 Cu    0.00071    0.00629    0.01073
 47 Cu   -0.00205    0.00246    0.01694
 48 H    -0.00254    0.00053    0.00372
 49 H     0.02292    0.02582    0.04008
 50 H    -0.03467    0.12193   -0.16925
 51 H    -0.06299   -0.04306   -0.17039
 52 H    -0.09191    0.19975    1.17582
 53 H     0.08264   -0.02338   -0.02135
 54 H     0.05274   -0.00994    0.03358
 55 H    -0.09990    0.09818   -0.17947
 56 H     0.13310   -0.35380    0.01311
 57 H     0.07375   -0.16135   -0.04437
 58 H     0.08578   -0.02324   -0.00013
 59 H     0.01387   -0.01216    0.00297
 60 H     0.02771    0.01262   -0.02234
 61 H     0.02409    0.04224   -0.02540
 62 H     0.00374    0.02261   -0.03942
 63 H     0.02742    0.04016   -0.08382
 64 H    -0.01644    0.03714   -0.02183
 65 O    -0.04117    0.00740   -0.01412
 66 O     0.00333   -0.20488   -0.17917
 67 O     0.00775    0.02116    0.04121
 68 O    -0.11471    0.16154   -0.43705
 69 O    -0.21610    0.12100    0.05772
 70 O    -0.01975    0.04494    0.08890
 71 O     0.13744   -0.01252   -0.12017
 72 O    -0.05156    0.05180    0.07437

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.174945    1.503554   14.202798    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454123    3.718554   14.206957    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738895    1.500568   14.209566    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022040    3.718181   14.214507    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313047    4.473466   16.308715    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.013252    2.259446   16.370396    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737073    4.463274   16.329330    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.455668    2.250237   16.337735    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737243    5.932939   14.215809    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023097    8.169564   14.195244    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307006    5.945132   14.200911    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589570    8.179946   14.193836    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.597341    6.704972   16.292759    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305413    8.933983   16.302223    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.025466    6.700759   16.295993    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294625    1.503115   14.211823    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590151    3.721885   14.193220    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162733    4.475558   16.287749    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592001    2.248274   16.293405    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168635    5.948032   14.192520    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.454061    8.169340   14.190091    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.738195    8.921088   16.282959    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449962    6.697274   16.298092    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.169260    8.927196   16.281292    ( 0.0000,  0.0000,  0.0000)
  48 H      0.255623    1.246405   20.078849    ( 0.0000,  0.0000,  0.0000)
  49 H      7.187949    2.108794   19.019981    ( 0.0000,  0.0000,  0.0000)
  50 H      5.804342    2.181843   20.765175    ( 0.0000,  0.0000,  0.0000)
  51 H      2.853452    4.109072   19.566748    ( 0.0000,  0.0000,  0.0000)
  52 H      3.893253    3.703206   18.248090    ( 0.0000,  0.0000,  0.0000)
  53 H      0.686901    3.565089   20.070919    ( 0.0000,  0.0000,  0.0000)
  54 H      0.916376    4.714073   19.033014    ( 0.0000,  0.0000,  0.0000)
  55 H      4.452102    1.344433   20.696082    ( 0.0000,  0.0000,  0.0000)
  56 H      4.289652    3.175934   19.999862    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431388    5.878963   20.818439    ( 0.0000,  0.0000,  0.0000)
  58 H      6.712406    6.591931   20.953242    ( 0.0000,  0.0000,  0.0000)
  59 H      2.818714    8.704076   20.048741    ( 0.0000,  0.0000,  0.0000)
  60 H      4.010047    8.752892   19.016593    ( 0.0000,  0.0000,  0.0000)
  61 H      0.622972    7.883015   20.420587    ( 0.0000,  0.0000,  0.0000)
  62 H      0.987366    8.511334   18.977706    ( 0.0000,  0.0000,  0.0000)
  63 H      4.699420    5.614890   20.252816    ( 0.0000,  0.0000,  0.0000)
  64 H      4.552135    7.157821   20.539441    ( 0.0000,  0.0000,  0.0000)
  65 O      7.434540    2.121921   19.985909    ( 0.0000,  0.0000,  0.0000)
  66 O      3.847613    3.974636   19.303698    ( 0.0000,  0.0000,  0.0000)
  67 O      1.105273    8.708252   19.945290    ( 0.0000,  0.0000,  0.0000)
  68 O      4.804903    2.277174   20.889398    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.001070    6.739780   21.072892    ( 0.0000,  0.0000,  0.0000)
  70 O      3.838438    8.724063   19.996280    ( 0.0000,  0.0000,  0.0000)
  71 O      1.211892    4.430876   19.942406    ( 0.0000,  0.0000,  0.0000)
  72 O      5.040659    6.334803   20.835734    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:42:11  -4.81   +inf  -266.581520    3             
iter:   2  22:43:14  -5.99  -3.76  -266.580485    3             
iter:   3  22:44:17  -5.56  -3.96  -266.580086    3             
iter:   4  22:45:20  -6.20  -4.13  -266.580032    2             
iter:   5  22:46:23  -6.22  -4.13  -266.580073    2             
iter:   6  22:47:26  -6.57  -4.37  -266.579995    3             
iter:   7  22:48:29  -6.86  -4.50  -266.579966    2             
iter:   8  22:49:32  -7.13  -4.61  -266.579960    2             
iter:   9  22:50:36  -7.10  -4.77  -266.579954    2             
iter:  10  22:51:39  -7.91  -4.96  -266.579938    2             

Converged after 10 iterations.

Dipole moment: (32.758740, 25.585118, -0.087673) |e|*Ang

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

Kinetic:       -621.242582
Potential:     +465.751918
External:        +0.000000
XC:            -121.760936
Entropy (-ST):   -0.551469
Local:          +10.947397
--------------------------
Free energy:   -266.855672
Extrapolated:  -266.579938

Fermi level: -2.39312

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.63801    0.23012
  0   295     -2.60286    0.22266
  0   296     -2.57685    0.21566
  0   297     -2.43147    0.14868

  1   294     -2.70057    0.23896
  1   295     -2.67176    0.23548
  1   296     -2.63296    0.22918
  1   297     -2.51529    0.19309



Forces in eV/Ang:
  0 Cu    0.00061    0.00076    0.04098
  1 Cu    0.00153   -0.00043    0.04813
  2 Cu   -0.00098   -0.00150    0.04098
  3 Cu    0.00222    0.00125    0.04627
  4 Cu    0.00766    0.01239    0.02485
  5 Cu    0.00760    0.02081   -0.00557
  6 Cu   -0.00880    0.00755    0.00421
  7 Cu    0.00192    0.01703    0.00962
  8 Cu   -0.02008   -0.01477   -0.01100
  9 Cu   -0.01652   -0.00746   -0.04564
 10 Cu   -0.00400   -0.00954   -0.00888
 11 Cu    0.00922   -0.00772   -0.04323
 12 Cu   -0.01167   -0.02189    0.00924
 13 Cu    0.02349   -0.03132   -0.11715
 14 Cu   -0.00801    0.03343   -0.27836
 15 Cu   -0.00056   -0.00011   -0.06204
 16 Cu   -0.00008    0.00215    0.04475
 17 Cu    0.00196    0.00128    0.03639
 18 Cu   -0.00010    0.00239    0.04415
 19 Cu    0.00048    0.00090    0.04225
 20 Cu    0.00092    0.00332   -0.02002
 21 Cu   -0.00533    0.00712    0.02032
 22 Cu   -0.00342    0.01773   -0.02369
 23 Cu   -0.00225    0.04721   -0.07014
 24 Cu    0.00308    0.00937    0.00593
 25 Cu    0.00077   -0.00502    0.00705
 26 Cu   -0.00137   -0.01494    0.00427
 27 Cu   -0.00112   -0.01808    0.01812
 28 Cu    0.00312   -0.00731    0.01413
 29 Cu   -0.00859   -0.00148    0.00238
 30 Cu    0.00174    0.00113    0.04447
 31 Cu   -0.00276   -0.00095    0.03999
 32 Cu   -0.00352    0.03137    0.01999
 33 Cu    0.00822    0.01418   -0.01692
 34 Cu    0.02319   -0.01948   -0.02390
 35 Cu    0.00281   -0.00800    0.00486
 36 Cu    0.01036   -0.01627    0.01904
 37 Cu   -0.00311   -0.00343    0.02602
 38 Cu    0.00153    0.00532    0.04343
 39 Cu   -0.00140    0.00028    0.04494
 40 Cu   -0.00283    0.01486   -0.02922
 41 Cu    0.00981   -0.01470   -0.00258
 42 Cu    0.01769    0.00721    0.00322
 43 Cu   -0.00435   -0.00468    0.00757
 44 Cu   -0.00714    0.00808    0.00633
 45 Cu   -0.00288    0.01074    0.03309
 46 Cu   -0.00007    0.00471    0.00765
 47 Cu   -0.00419    0.00133    0.01578
 48 H    -0.00429    0.00502    0.00282
 49 H     0.01051    0.02317    0.00652
 50 H    -0.04087    0.12098   -0.16959
 51 H    -0.05422   -0.04026   -0.16017
 52 H    -0.09500    0.20752    1.17461
 53 H     0.08830   -0.01162   -0.02430
 54 H     0.03485    0.00643   -0.02128
 55 H    -0.10362    0.08695   -0.18637
 56 H     0.13322   -0.35278    0.01865
 57 H    -0.00432   -0.00509    0.00074
 58 H    -0.00783   -0.03193   -0.00996
 59 H    -0.00288   -0.01447    0.00545
 60 H     0.01942    0.01131    0.02832
 61 H     0.01892    0.04271   -0.02333
 62 H     0.00738    0.02661   -0.00976
 63 H     0.04095    0.07058   -0.05849
 64 H    -0.01347    0.03756   -0.01990
 65 O    -0.01093    0.00501    0.03206
 66 O    -0.01692   -0.23292   -0.17874
 67 O     0.00164    0.01864   -0.00102
 68 O    -0.09713    0.16724   -0.40675
 69 O    -0.00699   -0.05633    0.01842
 70 O     0.00584    0.03975    0.02791
 71 O     0.14739   -0.03495   -0.05440
 72 O    -0.08766    0.02290    0.04286

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.174931    1.503539   14.202794    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454089    3.718545   14.206819    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738886    1.500556   14.209552    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022063    3.718168   14.214363    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313053    4.473452   16.308678    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.013210    2.259529   16.370335    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737075    4.463318   16.328903    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.455704    2.250322   16.337686    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737239    5.933029   14.215670    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023107    8.169596   14.195233    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306994    5.945116   14.200926    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589567    8.179911   14.193820    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.597334    6.704965   16.292754    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305400    8.934012   16.302203    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.025458    6.700798   16.295950    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294636    1.503092   14.211807    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590148    3.721860   14.193226    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162719    4.475549   16.287704    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591996    2.248272   16.293403    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168634    5.948020   14.192529    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.454037    8.169372   14.190078    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.738185    8.921114   16.282970    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449950    6.697315   16.298038    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.169259    8.927234   16.281279    ( 0.0000,  0.0000,  0.0000)
  48 H      0.255717    1.246395   20.078833    ( 0.0000,  0.0000,  0.0000)
  49 H      7.187878    2.108796   19.020083    ( 0.0000,  0.0000,  0.0000)
  50 H      5.804385    2.181832   20.765265    ( 0.0000,  0.0000,  0.0000)
  51 H      2.853550    4.109116   19.566636    ( 0.0000,  0.0000,  0.0000)
  52 H      3.893136    3.702648   18.248188    ( 0.0000,  0.0000,  0.0000)
  53 H      0.686992    3.565082   20.070910    ( 0.0000,  0.0000,  0.0000)
  54 H      0.916311    4.714112   19.033013    ( 0.0000,  0.0000,  0.0000)
  55 H      4.452090    1.344431   20.696112    ( 0.0000,  0.0000,  0.0000)
  56 H      4.289656    3.175865   19.999816    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431368    5.878982   20.818469    ( 0.0000,  0.0000,  0.0000)
  58 H      6.712369    6.591887   20.953220    ( 0.0000,  0.0000,  0.0000)
  59 H      2.818679    8.703999   20.048766    ( 0.0000,  0.0000,  0.0000)
  60 H      4.010066    8.752910   19.016682    ( 0.0000,  0.0000,  0.0000)
  61 H      0.622948    7.883022   20.420601    ( 0.0000,  0.0000,  0.0000)
  62 H      0.987346    8.511323   18.977723    ( 0.0000,  0.0000,  0.0000)
  63 H      4.699413    5.614887   20.252862    ( 0.0000,  0.0000,  0.0000)
  64 H      4.552113    7.157836   20.539432    ( 0.0000,  0.0000,  0.0000)
  65 O      7.434671    2.121923   19.985967    ( 0.0000,  0.0000,  0.0000)
  66 O      3.847692    3.974448   19.303590    ( 0.0000,  0.0000,  0.0000)
  67 O      1.105253    8.708244   19.945295    ( 0.0000,  0.0000,  0.0000)
  68 O      4.804958    2.277126   20.889378    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.001076    6.739704   21.072905    ( 0.0000,  0.0000,  0.0000)
  70 O      3.838409    8.723999   19.996321    ( 0.0000,  0.0000,  0.0000)
  71 O      1.211960    4.430901   19.942350    ( 0.0000,  0.0000,  0.0000)
  72 O      5.040579    6.334829   20.835753    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:57:29  -6.06   +inf  -266.580720    2             
iter:   2  22:58:32  -5.96  -3.96  -266.580399    2             
iter:   3  22:59:35  -6.76  -4.08  -266.580260    2             
iter:   4  23:00:38  -7.64  -4.79  -266.580237    2             

Converged after 4 iterations.

Dipole moment: (32.761882, 25.581387, -0.089171) |e|*Ang

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

Kinetic:       -621.206737
Potential:     +465.718533
External:        +0.000000
XC:            -121.768878
Entropy (-ST):   -0.551404
Local:          +10.952547
--------------------------
Free energy:   -266.855939
Extrapolated:  -266.580237

Fermi level: -2.39388

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.63866    0.23010
  0   295     -2.60354    0.22264
  0   296     -2.57754    0.21564
  0   297     -2.43219    0.14865

  1   294     -2.70130    0.23895
  1   295     -2.67260    0.23549
  1   296     -2.63372    0.22918
  1   297     -2.51606    0.19309



Forces in eV/Ang:
  0 Cu    0.00046    0.00179    0.04154
  1 Cu    0.00142   -0.00066    0.04861
  2 Cu   -0.00087   -0.00060    0.04149
  3 Cu    0.00222    0.00095    0.04674
  4 Cu    0.00765    0.01192    0.02470
  5 Cu    0.00772    0.02114   -0.00533
  6 Cu   -0.00884    0.00739    0.00429
  7 Cu    0.00175    0.01741    0.00997
  8 Cu   -0.01954   -0.01526   -0.01176
  9 Cu   -0.01585   -0.00656   -0.04481
 10 Cu   -0.00393   -0.00967   -0.00865
 11 Cu    0.00861   -0.00683   -0.04239
 12 Cu   -0.01220   -0.01847    0.01205
 13 Cu    0.02281   -0.03330   -0.11364
 14 Cu   -0.00781    0.03545   -0.27058
 15 Cu    0.00002   -0.00247   -0.05872
 16 Cu    0.00004    0.00138    0.04553
 17 Cu    0.00208    0.00139    0.03733
 18 Cu   -0.00018    0.00141    0.04478
 19 Cu    0.00054    0.00108    0.04309
 20 Cu    0.00097    0.00348   -0.01887
 21 Cu   -0.00510    0.00679    0.02110
 22 Cu   -0.00340    0.01734   -0.02259
 23 Cu   -0.00229    0.04674   -0.06783
 24 Cu    0.00258    0.00857    0.00705
 25 Cu    0.00079   -0.00461    0.00785
 26 Cu   -0.00124   -0.01543    0.00512
 27 Cu   -0.00086   -0.01712    0.02315
 28 Cu    0.00223   -0.01060    0.01895
 29 Cu   -0.00935   -0.00020    0.00691
 30 Cu    0.00178    0.00203    0.04499
 31 Cu   -0.00265   -0.00108    0.04046
 32 Cu   -0.00349    0.03144    0.02027
 33 Cu    0.00825    0.01404   -0.01692
 34 Cu    0.02263   -0.01984   -0.02467
 35 Cu    0.00282   -0.00687    0.00376
 36 Cu    0.01084   -0.01277    0.02346
 37 Cu   -0.00302   -0.00437    0.02958
 38 Cu    0.00149    0.00454    0.04418
 39 Cu   -0.00157    0.00048    0.04573
 40 Cu   -0.00278    0.01503   -0.02816
 41 Cu    0.00970   -0.01417   -0.00162
 42 Cu    0.01742    0.00694    0.00392
 43 Cu   -0.00427   -0.00422    0.00849
 44 Cu   -0.00668    0.00723    0.00774
 45 Cu   -0.00329    0.00791    0.03768
 46 Cu    0.00055    0.00637    0.01273
 47 Cu   -0.00279   -0.00206    0.02041
 48 H    -0.00303    0.00341    0.00285
 49 H     0.01048    0.02302    0.00690
 50 H    -0.04071    0.12041   -0.16948
 51 H    -0.05282   -0.04147   -0.16093
 52 H    -0.09537    0.20690    1.17531
 53 H     0.08906   -0.01145   -0.02516
 54 H     0.03466    0.00610   -0.02216
 55 H    -0.10353    0.08574   -0.18664
 56 H     0.13283   -0.35312    0.01755
 57 H    -0.00371   -0.00540    0.00098
 58 H    -0.00668   -0.03154   -0.01002
 59 H    -0.00246   -0.01440    0.00540
 60 H     0.01990    0.01144    0.02783
 61 H     0.01781    0.04284   -0.02312
 62 H     0.00724    0.02680   -0.00991
 63 H     0.04080    0.07065   -0.05835
 64 H    -0.01406    0.03857   -0.02006
 65 O    -0.01180    0.00696    0.02891
 66 O    -0.02318   -0.24581   -0.18558
 67 O     0.00038    0.02014   -0.00191
 68 O    -0.09593    0.16477   -0.40383
 69 O    -0.00214   -0.05904    0.01907
 70 O     0.00933    0.03880    0.02522
 71 O     0.14851   -0.04010   -0.05724
 72 O    -0.08667    0.02207    0.04465

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.174905    1.503508   14.202784    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454023    3.718530   14.206544    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738870    1.500531   14.209526    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022105    3.718144   14.214077    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313063    4.473432   16.308613    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.013124    2.259690   16.370225    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737079    4.463410   16.328075    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.455778    2.250486   16.337598    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737232    5.933207   14.215400    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023125    8.169657   14.195215    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306972    5.945086   14.200959    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589562    8.179838   14.193789    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.597320    6.704954   16.292761    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305370    8.934061   16.302176    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.025441    6.700882   16.295879    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294656    1.503046   14.211773    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590142    3.721814   14.193234    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162693    4.475542   16.287628    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591986    2.248264   16.293408    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168631    5.947998   14.192548    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.453989    8.169434   14.190055    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.738165    8.921158   16.283006    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449928    6.697401   16.297945    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.169262    8.927299   16.281266    ( 0.0000,  0.0000,  0.0000)
  48 H      0.255909    1.246369   20.078801    ( 0.0000,  0.0000,  0.0000)
  49 H      7.187736    2.108798   19.020288    ( 0.0000,  0.0000,  0.0000)
  50 H      5.804473    2.181807   20.765446    ( 0.0000,  0.0000,  0.0000)
  51 H      2.853751    4.109200   19.566410    ( 0.0000,  0.0000,  0.0000)
  52 H      3.892901    3.701530   18.248379    ( 0.0000,  0.0000,  0.0000)
  53 H      0.687175    3.565067   20.070888    ( 0.0000,  0.0000,  0.0000)
  54 H      0.916182    4.714189   19.033007    ( 0.0000,  0.0000,  0.0000)
  55 H      4.452064    1.344424   20.696172    ( 0.0000,  0.0000,  0.0000)
  56 H      4.289663    3.175726   19.999720    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431330    5.879017   20.818531    ( 0.0000,  0.0000,  0.0000)
  58 H      6.712299    6.591802   20.953175    ( 0.0000,  0.0000,  0.0000)
  59 H      2.818608    8.703845   20.048815    ( 0.0000,  0.0000,  0.0000)
  60 H      4.010105    8.752947   19.016860    ( 0.0000,  0.0000,  0.0000)
  61 H      0.622896    7.883035   20.420628    ( 0.0000,  0.0000,  0.0000)
  62 H      0.987304    8.511303   18.977755    ( 0.0000,  0.0000,  0.0000)
  63 H      4.699399    5.614880   20.252955    ( 0.0000,  0.0000,  0.0000)
  64 H      4.552068    7.157868   20.539415    ( 0.0000,  0.0000,  0.0000)
  65 O      7.434931    2.121933   19.986073    ( 0.0000,  0.0000,  0.0000)
  66 O      3.847831    3.974034   19.303356    ( 0.0000,  0.0000,  0.0000)
  67 O      1.105210    8.708234   19.945300    ( 0.0000,  0.0000,  0.0000)
  68 O      4.805071    2.277023   20.889347    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.001075    6.739546   21.072934    ( 0.0000,  0.0000,  0.0000)
  70 O      3.838363    8.723869   19.996395    ( 0.0000,  0.0000,  0.0000)
  71 O      1.212100    4.430936   19.942229    ( 0.0000,  0.0000,  0.0000)
  72 O      5.040423    6.334879   20.835797    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:03:22  -5.61   +inf  -266.581607    3             
iter:   2  23:04:25  -5.43  -3.69  -266.581603    2             
iter:   3  23:05:28  -6.26  -3.82  -266.580725    2             
iter:   4  23:06:31  -6.80  -4.46  -266.580726    2             
iter:   5  23:07:35  -7.56  -4.83  -266.580753    2             

Converged after 5 iterations.

Dipole moment: (32.767007, 25.577868, -0.088644) |e|*Ang

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

Kinetic:       -621.238509
Potential:     +465.751351
External:        +0.000000
XC:            -121.771986
Entropy (-ST):   -0.551406
Local:          +10.954094
--------------------------
Free energy:   -266.856456
Extrapolated:  -266.580753

Fermi level: -2.39318

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.63794    0.23010
  0   295     -2.60287    0.22265
  0   296     -2.57685    0.21564
  0   297     -2.43150    0.14866

  1   294     -2.70058    0.23895
  1   295     -2.67187    0.23549
  1   296     -2.63302    0.22918
  1   297     -2.51545    0.19313



Forces in eV/Ang:
  0 Cu    0.00050    0.00156    0.04247
  1 Cu    0.00132   -0.00059    0.04952
  2 Cu   -0.00076   -0.00088    0.04239
  3 Cu    0.00234    0.00103    0.04763
  4 Cu    0.00771    0.01158    0.02436
  5 Cu    0.00783    0.02101   -0.00491
  6 Cu   -0.00860    0.00737    0.00450
  7 Cu    0.00166    0.01729    0.01044
  8 Cu   -0.01983   -0.01485   -0.01045
  9 Cu   -0.01620   -0.00700   -0.04248
 10 Cu   -0.00372   -0.00949   -0.00783
 11 Cu    0.00909   -0.00737   -0.04024
 12 Cu   -0.01186   -0.02044    0.01147
 13 Cu    0.02442   -0.03370   -0.11506
 14 Cu   -0.00790    0.03393   -0.26859
 15 Cu   -0.00140   -0.00236   -0.05996
 16 Cu   -0.00004    0.00168    0.04641
 17 Cu    0.00206    0.00127    0.03834
 18 Cu   -0.00016    0.00169    0.04549
 19 Cu    0.00049    0.00102    0.04386
 20 Cu    0.00103    0.00316   -0.01834
 21 Cu   -0.00462    0.00716    0.02053
 22 Cu   -0.00347    0.01761   -0.02205
 23 Cu   -0.00228    0.04605   -0.06689
 24 Cu    0.00276    0.00898    0.00692
 25 Cu    0.00153   -0.00457    0.00761
 26 Cu   -0.00138   -0.01488    0.00554
 27 Cu   -0.00095   -0.01770    0.02097
 28 Cu    0.00294   -0.00836    0.01717
 29 Cu   -0.00882   -0.00161    0.00521
 30 Cu    0.00163    0.00176    0.04589
 31 Cu   -0.00267   -0.00096    0.04133
 32 Cu   -0.00351    0.03120    0.02079
 33 Cu    0.00794    0.01400   -0.01673
 34 Cu    0.02276   -0.01939   -0.02312
 35 Cu    0.00277   -0.00707    0.00511
 36 Cu    0.01081   -0.01483    0.02262
 37 Cu   -0.00313   -0.00351    0.02938
 38 Cu    0.00154    0.00483    0.04503
 39 Cu   -0.00150    0.00041    0.04649
 40 Cu   -0.00292    0.01472   -0.02768
 41 Cu    0.00974   -0.01378   -0.00182
 42 Cu    0.01699    0.00732    0.00335
 43 Cu   -0.00498   -0.00429    0.00837
 44 Cu   -0.00664    0.00760    0.00748
 45 Cu   -0.00293    0.01033    0.03557
 46 Cu    0.00024    0.00470    0.01104
 47 Cu   -0.00378    0.00004    0.01866
 48 H    -0.00259    0.00354    0.00275
 49 H     0.01080    0.02315    0.00759
 50 H    -0.03899    0.11952   -0.16948
 51 H    -0.05394   -0.04180   -0.16059
 52 H    -0.09476    0.20620    1.17090
 53 H     0.09000   -0.01060   -0.02568
 54 H     0.03447    0.00620   -0.02240
 55 H    -0.10291    0.08410   -0.18654
 56 H     0.13392   -0.35461    0.01865
 57 H    -0.00005   -0.01311   -0.00131
 58 H    -0.00461   -0.03178   -0.00971
 59 H    -0.00189   -0.01462    0.00515
 60 H     0.02031    0.01154    0.02425
 61 H     0.01820    0.04291   -0.02339
 62 H     0.00700    0.02651   -0.01145
 63 H     0.04020    0.06996   -0.05934
 64 H    -0.01570    0.04025   -0.02112
 65 O    -0.01344    0.00845    0.02800
 66 O    -0.02511   -0.24312   -0.18353
 67 O     0.00086    0.01790   -0.00022
 68 O    -0.09767    0.16692   -0.40211
 69 O    -0.00866   -0.05299    0.02022
 70 O     0.00764    0.03862    0.02797
 71 O     0.14906   -0.03948   -0.05507
 72 O    -0.08463    0.01952    0.04583

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.174867    1.503462   14.202773    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453924    3.718508   14.206141    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738845    1.500494   14.209489    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022170    3.718108   14.213656    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313079    4.473402   16.308517    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.013000    2.259926   16.370061    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737086    4.463543   16.326857    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.455884    2.250727   16.337468    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737220    5.933470   14.215002    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023151    8.169749   14.195190    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306940    5.945042   14.201009    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589555    8.179729   14.193747    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.597300    6.704937   16.292772    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305328    8.934137   16.302138    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.025415    6.701004   16.295773    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294686    1.502977   14.211726    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590132    3.721746   14.193250    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162653    4.475530   16.287517    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591971    2.248254   16.293421    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168625    5.947965   14.192579    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.453919    8.169527   14.190023    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.738135    8.921228   16.283060    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449896    6.697526   16.297808    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.169264    8.927398   16.281248    ( 0.0000,  0.0000,  0.0000)
  48 H      0.256199    1.246329   20.078753    ( 0.0000,  0.0000,  0.0000)
  49 H      7.187525    2.108802   19.020599    ( 0.0000,  0.0000,  0.0000)
  50 H      5.804610    2.181769   20.765714    ( 0.0000,  0.0000,  0.0000)
  51 H      2.854051    4.109320   19.566073    ( 0.0000,  0.0000,  0.0000)
  52 H      3.892551    3.699862   18.248654    ( 0.0000,  0.0000,  0.0000)
  53 H      0.687455    3.565049   20.070852    ( 0.0000,  0.0000,  0.0000)
  54 H      0.915987    4.714304   19.032997    ( 0.0000,  0.0000,  0.0000)
  55 H      4.452027    1.344407   20.696258    ( 0.0000,  0.0000,  0.0000)
  56 H      4.289674    3.175509   19.999580    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431287    5.879043   20.818616    ( 0.0000,  0.0000,  0.0000)
  58 H      6.712203    6.591673   20.953109    ( 0.0000,  0.0000,  0.0000)
  59 H      2.818506    8.703613   20.048888    ( 0.0000,  0.0000,  0.0000)
  60 H      4.010167    8.753003   19.017114    ( 0.0000,  0.0000,  0.0000)
  61 H      0.622818    7.883056   20.420668    ( 0.0000,  0.0000,  0.0000)
  62 H      0.987242    8.511271   18.977799    ( 0.0000,  0.0000,  0.0000)
  63 H      4.699376    5.614868   20.253089    ( 0.0000,  0.0000,  0.0000)
  64 H      4.551993    7.157923   20.539385    ( 0.0000,  0.0000,  0.0000)
  65 O      7.435313    2.121955   19.986225    ( 0.0000,  0.0000,  0.0000)
  66 O      3.848024    3.973404   19.303005    ( 0.0000,  0.0000,  0.0000)
  67 O      1.105144    8.708213   19.945313    ( 0.0000,  0.0000,  0.0000)
  68 O      4.805236    2.276873   20.889307    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.001087    6.739324   21.072981    ( 0.0000,  0.0000,  0.0000)
  70 O      3.838293    8.723674   19.996512    ( 0.0000,  0.0000,  0.0000)
  71 O      1.212314    4.430982   19.942049    ( 0.0000,  0.0000,  0.0000)
  72 O      5.040196    6.334943   20.835869    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:10:29  -5.29   +inf  -266.583770    3             
iter:   2  23:11:32  -5.04  -3.52  -266.583511    2             
iter:   3  23:12:35  -5.94  -3.61  -266.581501    2             
iter:   4  23:13:39  -6.81  -4.56  -266.581479    2             
iter:   5  23:14:42  -7.25  -4.75  -266.581505    2             
iter:   6  23:15:45  -7.98  -4.79  -266.581499    2             

Converged after 6 iterations.

Dipole moment: (32.775391, 25.571143, -0.087603) |e|*Ang

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

Kinetic:       -621.167712
Potential:     +465.694466
External:        +0.000000
XC:            -121.786373
Entropy (-ST):   -0.551401
Local:          +10.953821
--------------------------
Free energy:   -266.857199
Extrapolated:  -266.581499

Fermi level: -2.39249

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.63720    0.23009
  0   295     -2.60221    0.22266
  0   296     -2.57614    0.21563
  0   297     -2.43079    0.14865

  1   294     -2.69984    0.23895
  1   295     -2.67119    0.23549
  1   296     -2.63231    0.22917
  1   297     -2.51473    0.19312



Forces in eV/Ang:
  0 Cu    0.00048    0.00160    0.04240
  1 Cu    0.00129   -0.00053    0.04933
  2 Cu   -0.00073   -0.00092    0.04239
  3 Cu    0.00235    0.00109    0.04745
  4 Cu    0.00768    0.01088    0.02237
  5 Cu    0.00772    0.02099   -0.00587
  6 Cu   -0.00793    0.00717    0.00315
  7 Cu    0.00171    0.01723    0.00951
  8 Cu   -0.01996   -0.01481   -0.01128
  9 Cu   -0.01660   -0.00708   -0.04226
 10 Cu   -0.00361   -0.00976   -0.00869
 11 Cu    0.00959   -0.00742   -0.04001
 12 Cu   -0.01227   -0.01973    0.01154
 13 Cu    0.02515   -0.03475   -0.11538
 14 Cu   -0.00806    0.03501   -0.26511
 15 Cu   -0.00196   -0.00315   -0.06017
 16 Cu    0.00005    0.00175    0.04624
 17 Cu    0.00206    0.00105    0.03848
 18 Cu   -0.00017    0.00167    0.04494
 19 Cu    0.00056    0.00089    0.04364
 20 Cu    0.00130    0.00298   -0.01899
 21 Cu   -0.00375    0.00755    0.01859
 22 Cu   -0.00351    0.01775   -0.02260
 23 Cu   -0.00222    0.04583   -0.06614
 24 Cu    0.00278    0.00909    0.00635
 25 Cu    0.00214   -0.00418    0.00651
 26 Cu   -0.00146   -0.01456    0.00497
 27 Cu   -0.00094   -0.01744    0.02110
 28 Cu    0.00296   -0.00863    0.01720
 29 Cu   -0.00918   -0.00204    0.00575
 30 Cu    0.00161    0.00172    0.04591
 31 Cu   -0.00265   -0.00081    0.04127
 32 Cu   -0.00347    0.03111    0.02014
 33 Cu    0.00729    0.01376   -0.01808
 34 Cu    0.02281   -0.01930   -0.02380
 35 Cu    0.00271   -0.00690    0.00380
 36 Cu    0.01136   -0.01419    0.02293
 37 Cu   -0.00325   -0.00352    0.02913
 38 Cu    0.00146    0.00488    0.04486
 39 Cu   -0.00157    0.00028    0.04628
 40 Cu   -0.00324    0.01457   -0.02844
 41 Cu    0.00976   -0.01301   -0.00329
 42 Cu    0.01614    0.00769    0.00137
 43 Cu   -0.00563   -0.00395    0.00725
 44 Cu   -0.00654    0.00773    0.00692
 45 Cu   -0.00291    0.01011    0.03530
 46 Cu    0.00066    0.00425    0.01172
 47 Cu   -0.00381   -0.00039    0.01854
 48 H    -0.00250    0.00323    0.00279
 49 H     0.01149    0.02309    0.00732
 50 H    -0.03701    0.11799   -0.17002
 51 H    -0.05582   -0.04267   -0.15950
 52 H    -0.09335    0.20765    1.16443
 53 H     0.09077   -0.00971   -0.02626
 54 H     0.03470    0.00620   -0.02310
 55 H    -0.10196    0.08133   -0.18660
 56 H     0.13508   -0.35630    0.02070
 57 H     0.00379   -0.02134   -0.00386
 58 H    -0.00164   -0.03152   -0.00902
 59 H    -0.00063   -0.01446    0.00473
 60 H     0.02059    0.01139    0.01975
 61 H     0.01853    0.04296   -0.02359
 62 H     0.00684    0.02616   -0.01289
 63 H     0.03976    0.06972   -0.06072
 64 H    -0.01720    0.04183   -0.02227
 65 O    -0.01512    0.00899    0.02842
 66 O    -0.02718   -0.23746   -0.18045
 67 O     0.00130    0.01726    0.00193
 68 O    -0.10035    0.17092   -0.40165
 69 O    -0.01854   -0.04169    0.02212
 70 O     0.00529    0.04025    0.03350
 71 O     0.15009   -0.04065   -0.05456
 72 O    -0.08080    0.01855    0.04823

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.174814    1.503400   14.202756    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453791    3.718478   14.205611    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738814    1.500443   14.209440    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022257    3.718061   14.213102    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313099    4.473363   16.308393    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.012839    2.260234   16.369845    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737095    4.463713   16.325271    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.456019    2.251043   16.337295    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737204    5.933817   14.214481    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023186    8.169873   14.195155    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306902    5.944985   14.201072    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589544    8.179586   14.193692    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.597273    6.704915   16.292789    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305271    8.934239   16.302090    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.025379    6.701163   16.295635    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294726    1.502886   14.211664    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590120    3.721656   14.193267    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162604    4.475515   16.287375    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591950    2.248242   16.293443    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168612    5.947923   14.192616    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.453826    8.169652   14.189979    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.738095    8.921324   16.283132    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449855    6.697689   16.297629    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.169265    8.927531   16.281227    ( 0.0000,  0.0000,  0.0000)
  48 H      0.256589    1.246273   20.078690    ( 0.0000,  0.0000,  0.0000)
  49 H      7.187246    2.108808   19.021014    ( 0.0000,  0.0000,  0.0000)
  50 H      5.804801    2.181714   20.766062    ( 0.0000,  0.0000,  0.0000)
  51 H      2.854444    4.109466   19.565628    ( 0.0000,  0.0000,  0.0000)
  52 H      3.892094    3.697662   18.248990    ( 0.0000,  0.0000,  0.0000)
  53 H      0.687837    3.565028   20.070798    ( 0.0000,  0.0000,  0.0000)
  54 H      0.915728    4.714458   19.032978    ( 0.0000,  0.0000,  0.0000)
  55 H      4.451980    1.344374   20.696366    ( 0.0000,  0.0000,  0.0000)
  56 H      4.289693    3.175201   19.999405    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431252    5.879030   20.818715    ( 0.0000,  0.0000,  0.0000)
  58 H      6.712091    6.591501   20.953025    ( 0.0000,  0.0000,  0.0000)
  59 H      2.818376    8.703304   20.048984    ( 0.0000,  0.0000,  0.0000)
  60 H      4.010252    8.753078   19.017429    ( 0.0000,  0.0000,  0.0000)
  61 H      0.622717    7.883085   20.420720    ( 0.0000,  0.0000,  0.0000)
  62 H      0.987157    8.511227   18.977848    ( 0.0000,  0.0000,  0.0000)
  63 H      4.699343    5.614851   20.253257    ( 0.0000,  0.0000,  0.0000)
  64 H      4.551883    7.158008   20.539338    ( 0.0000,  0.0000,  0.0000)
  65 O      7.435811    2.121993   19.986424    ( 0.0000,  0.0000,  0.0000)
  66 O      3.848263    3.972578   19.302549    ( 0.0000,  0.0000,  0.0000)
  67 O      1.105059    8.708181   19.945340    ( 0.0000,  0.0000,  0.0000)
  68 O      4.805439    2.276695   20.889253    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.001150    6.739081   21.073054    ( 0.0000,  0.0000,  0.0000)
  70 O      3.838192    8.723422   19.996692    ( 0.0000,  0.0000,  0.0000)
  71 O      1.212607    4.431035   19.941813    ( 0.0000,  0.0000,  0.0000)
  72 O      5.039910    6.335017   20.835979    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:17:25  -5.43   +inf  -266.582930    3             
iter:   2  23:18:29  -5.73  -3.80  -266.582927    2             
iter:   3  23:19:32  -6.49  -3.95  -266.582454    2             
iter:   4  23:20:35  -6.29  -4.37  -266.582438    2             
iter:   5  23:21:38  -7.53  -4.81  -266.582452    2             

Converged after 5 iterations.

Dipole moment: (32.790171, 25.561841, -0.087575) |e|*Ang

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

Kinetic:       -621.115450
Potential:     +465.654669
External:        +0.000000
XC:            -121.801428
Entropy (-ST):   -0.551373
Local:          +10.955443
--------------------------
Free energy:   -266.858139
Extrapolated:  -266.582452

Fermi level: -2.39212

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.63670    0.23006
  0   295     -2.60185    0.22266
  0   296     -2.57573    0.21562
  0   297     -2.43042    0.14865

  1   294     -2.69942    0.23894
  1   295     -2.67086    0.23550
  1   296     -2.63194    0.22917
  1   297     -2.51441    0.19314



Forces in eV/Ang:
  0 Cu    0.00047    0.00169    0.04285
  1 Cu    0.00131   -0.00058    0.04975
  2 Cu   -0.00073   -0.00086    0.04287
  3 Cu    0.00231    0.00103    0.04785
  4 Cu    0.00768    0.01073    0.02215
  5 Cu    0.00763    0.02123   -0.00533
  6 Cu   -0.00779    0.00695    0.00326
  7 Cu    0.00177    0.01748    0.01005
  8 Cu   -0.01980   -0.01451   -0.01087
  9 Cu   -0.01545   -0.00651   -0.03901
 10 Cu   -0.00342   -0.00880   -0.00791
 11 Cu    0.00863   -0.00682   -0.03682
 12 Cu   -0.01202   -0.01896    0.01166
 13 Cu    0.02654   -0.03716   -0.11486
 14 Cu   -0.00791    0.03393   -0.25571
 15 Cu   -0.00334   -0.00527   -0.05956
 16 Cu    0.00013    0.00173    0.04672
 17 Cu    0.00208    0.00107    0.03901
 18 Cu   -0.00018    0.00159    0.04536
 19 Cu    0.00063    0.00095    0.04407
 20 Cu    0.00109    0.00296   -0.01817
 21 Cu   -0.00375    0.00759    0.01850
 22 Cu   -0.00354    0.01746   -0.02156
 23 Cu   -0.00221    0.04362   -0.06296
 24 Cu    0.00226    0.00832    0.00718
 25 Cu    0.00191   -0.00397    0.00687
 26 Cu   -0.00144   -0.01372    0.00640
 27 Cu   -0.00090   -0.01685    0.02222
 28 Cu    0.00317   -0.00931    0.01859
 29 Cu   -0.00888   -0.00200    0.00621
 30 Cu    0.00163    0.00177    0.04641
 31 Cu   -0.00263   -0.00082    0.04174
 32 Cu   -0.00345    0.03084    0.02074
 33 Cu    0.00713    0.01353   -0.01795
 34 Cu    0.02257   -0.01877   -0.02311
 35 Cu    0.00271   -0.00645    0.00391
 36 Cu    0.01136   -0.01368    0.02352
 37 Cu   -0.00318   -0.00332    0.03013
 38 Cu    0.00140    0.00486    0.04533
 39 Cu   -0.00166    0.00033    0.04669
 40 Cu   -0.00303    0.01455   -0.02770
 41 Cu    0.00971   -0.01252   -0.00302
 42 Cu    0.01611    0.00778    0.00127
 43 Cu   -0.00529   -0.00379    0.00770
 44 Cu   -0.00582    0.00697    0.00786
 45 Cu   -0.00279    0.01010    0.03619
 46 Cu    0.00065    0.00425    0.01240
 47 Cu   -0.00392   -0.00127    0.01997
 48 H    -0.00125    0.00286    0.00291
 49 H     0.01139    0.02310    0.00766
 50 H    -0.03553    0.11640   -0.16950
 51 H    -0.05591   -0.04449   -0.15954
 52 H    -0.09308    0.20557    1.15964
 53 H     0.09253   -0.00924   -0.02685
 54 H     0.03452    0.00658   -0.02339
 55 H    -0.10074    0.07904   -0.18618
 56 H     0.13571   -0.35812    0.02103
 57 H     0.00671   -0.02784   -0.00541
 58 H     0.00064   -0.03203   -0.00841
 59 H     0.00005   -0.01513    0.00461
 60 H     0.02106    0.01139    0.01659
 61 H     0.01877    0.04297   -0.02373
 62 H     0.00646    0.02577   -0.01384
 63 H     0.03895    0.06935   -0.06131
 64 H    -0.01899    0.04302   -0.02314
 65 O    -0.01777    0.01320    0.02476
 66 O    -0.03675   -0.25011   -0.18429
 67 O    -0.00002    0.01653    0.00305
 68 O    -0.10154    0.17080   -0.39603
 69 O    -0.02263   -0.03822    0.02370
 70 O     0.00702    0.03878    0.03397
 71 O     0.15134   -0.04288   -0.05299
 72 O    -0.08031    0.01462    0.05071

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.174748    1.503325   14.202737    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453629    3.718443   14.204969    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738776    1.500384   14.209379    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022364    3.718004   14.212430    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313124    4.473318   16.308242    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.012649    2.260602   16.369580    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737106    4.463910   16.323369    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.456177    2.251421   16.337082    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737184    5.934238   14.213851    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023227    8.170025   14.195116    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306856    5.944917   14.201150    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589531    8.179413   14.193630    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.597240    6.704890   16.292818    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305203    8.934364   16.302039    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.025333    6.701358   16.295466    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294776    1.502775   14.211589    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590104    3.721547   14.193287    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162544    4.475500   16.287205    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591923    2.248228   16.293478    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168595    5.947873   14.192663    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.453714    8.169805   14.189929    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.738046    8.921445   16.283228    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449806    6.697889   16.297413    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.169265    8.927692   16.281207    ( 0.0000,  0.0000,  0.0000)
  48 H      0.257080    1.246201   20.078612    ( 0.0000,  0.0000,  0.0000)
  49 H      7.186902    2.108817   19.021534    ( 0.0000,  0.0000,  0.0000)
  50 H      5.805051    2.181641   20.766486    ( 0.0000,  0.0000,  0.0000)
  51 H      2.854929    4.109624   19.565079    ( 0.0000,  0.0000,  0.0000)
  52 H      3.891535    3.694948   18.249368    ( 0.0000,  0.0000,  0.0000)
  53 H      0.688327    3.565008   20.070725    ( 0.0000,  0.0000,  0.0000)
  54 H      0.915405    4.714651   19.032949    ( 0.0000,  0.0000,  0.0000)
  55 H      4.451925    1.344319   20.696492    ( 0.0000,  0.0000,  0.0000)
  56 H      4.289718    3.174788   19.999199    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431238    5.878953   20.818822    ( 0.0000,  0.0000,  0.0000)
  58 H      6.711971    6.591284   20.952927    ( 0.0000,  0.0000,  0.0000)
  59 H      2.818223    8.702915   20.049101    ( 0.0000,  0.0000,  0.0000)
  60 H      4.010364    8.753172   19.017791    ( 0.0000,  0.0000,  0.0000)
  61 H      0.622594    7.883123   20.420781    ( 0.0000,  0.0000,  0.0000)
  62 H      0.987049    8.511171   18.977897    ( 0.0000,  0.0000,  0.0000)
  63 H      4.699299    5.614829   20.253454    ( 0.0000,  0.0000,  0.0000)
  64 H      4.551732    7.158127   20.539269    ( 0.0000,  0.0000,  0.0000)
  65 O      7.436411    2.122063   19.986657    ( 0.0000,  0.0000,  0.0000)
  66 O      3.848510    3.971513   19.301982    ( 0.0000,  0.0000,  0.0000)
  67 O      1.104950    8.708134   19.945386    ( 0.0000,  0.0000,  0.0000)
  68 O      4.805674    2.276492   20.889203    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.001279    6.738828   21.073157    ( 0.0000,  0.0000,  0.0000)
  70 O      3.838068    8.723111   19.996937    ( 0.0000,  0.0000,  0.0000)
  71 O      1.212984    4.431086   19.941526    ( 0.0000,  0.0000,  0.0000)
  72 O      5.039567    6.335084   20.836134    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:24:22  -4.98   +inf  -266.587431    3             
iter:   2  23:25:25  -4.83  -3.41  -266.586750    3             
iter:   3  23:26:28  -5.70  -3.51  -266.583582    2             
iter:   4  23:27:31  -6.26  -4.32  -266.583515    2             
iter:   5  23:28:34  -6.81  -4.61  -266.583562    2             
iter:   6  23:29:37  -7.55  -4.60  -266.583550    2             

Converged after 6 iterations.

Dipole moment: (32.811179, 25.550669, -0.086290) |e|*Ang

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

Kinetic:       -621.026103
Potential:     +465.582191
External:        +0.000000
XC:            -121.817742
Entropy (-ST):   -0.551356
Local:          +10.953782
--------------------------
Free energy:   -266.859228
Extrapolated:  -266.583550

Fermi level: -2.39117

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.63565    0.23004
  0   295     -2.60094    0.22267
  0   296     -2.57473    0.21561
  0   297     -2.42943    0.14862

  1   294     -2.69839    0.23893
  1   295     -2.66992    0.23550
  1   296     -2.63096    0.22917
  1   297     -2.51343    0.19313



Forces in eV/Ang:
  0 Cu    0.00048    0.00165    0.04300
  1 Cu    0.00117   -0.00043    0.04977
  2 Cu   -0.00060   -0.00094    0.04303
  3 Cu    0.00244    0.00119    0.04792
  4 Cu    0.00761    0.00982    0.01957
  5 Cu    0.00764    0.02124   -0.00638
  6 Cu   -0.00702    0.00663    0.00154
  7 Cu    0.00163    0.01740    0.00900
  8 Cu   -0.01987   -0.01437   -0.01143
  9 Cu   -0.01595   -0.00679   -0.03855
 10 Cu   -0.00336   -0.00920   -0.00883
 11 Cu    0.00920   -0.00707   -0.03633
 12 Cu   -0.01312   -0.01852    0.01236
 13 Cu    0.02745   -0.03822   -0.11499
 14 Cu   -0.00818    0.03585   -0.25122
 15 Cu   -0.00400   -0.00595   -0.05974
 16 Cu    0.00001    0.00184    0.04668
 17 Cu    0.00206    0.00083    0.03926
 18 Cu   -0.00018    0.00171    0.04504
 19 Cu    0.00050    0.00073    0.04397
 20 Cu    0.00121    0.00261   -0.01881
 21 Cu   -0.00284    0.00821    0.01590
 22 Cu   -0.00359    0.01768   -0.02217
 23 Cu   -0.00218    0.04351   -0.06204
 24 Cu    0.00212    0.00857    0.00661
 25 Cu    0.00254   -0.00337    0.00546
 26 Cu   -0.00153   -0.01322    0.00594
 27 Cu   -0.00097   -0.01647    0.02240
 28 Cu    0.00321   -0.00903    0.01867
 29 Cu   -0.00963   -0.00315    0.00730
 30 Cu    0.00148    0.00167    0.04654
 31 Cu   -0.00262   -0.00064    0.04191
 32 Cu   -0.00335    0.03084    0.02002
 33 Cu    0.00640    0.01313   -0.01961
 34 Cu    0.02259   -0.01856   -0.02347
 35 Cu    0.00267   -0.00650    0.00262
 36 Cu    0.01263   -0.01333    0.02421
 37 Cu   -0.00337   -0.00332    0.03004
 38 Cu    0.00152    0.00495    0.04532
 39 Cu   -0.00151    0.00010    0.04664
 40 Cu   -0.00321    0.01426   -0.02844
 41 Cu    0.00972   -0.01155   -0.00489
 42 Cu    0.01520    0.00834   -0.00132
 43 Cu   -0.00597   -0.00328    0.00629
 44 Cu   -0.00560    0.00731    0.00725
 45 Cu   -0.00271    0.01041    0.03596
 46 Cu    0.00153    0.00310    0.01355
 47 Cu   -0.00408   -0.00118    0.01983
 48 H    -0.00245    0.00387    0.00295
 49 H     0.01239    0.02308    0.00573
 50 H    -0.03439    0.11447   -0.17048
 51 H    -0.06056   -0.04566   -0.15708
 52 H    -0.09068    0.20961    1.14997
 53 H     0.09273   -0.00862   -0.02737
 54 H     0.03554    0.00614   -0.02320
 55 H    -0.09881    0.07622   -0.18597
 56 H     0.13753   -0.36045    0.02501
 57 H     0.00825   -0.03171   -0.00687
 58 H     0.00132   -0.03187   -0.00775
 59 H     0.00127   -0.01458    0.00409
 60 H     0.02070    0.01095    0.01327
 61 H     0.01876    0.04251   -0.02365
 62 H     0.00650    0.02554   -0.01446
 63 H     0.03859    0.06936   -0.06320
 64 H    -0.01940    0.04241   -0.02372
 65 O    -0.01897    0.01087    0.02835
 66 O    -0.03480   -0.23551   -0.18049
 67 O     0.00191    0.01562    0.00403
 68 O    -0.10430    0.17630   -0.39736
 69 O    -0.02853   -0.02879    0.02395
 70 O     0.00404    0.04226    0.03887
 71 O     0.15168   -0.04122   -0.05312
 72 O    -0.07684    0.01629    0.05204

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.174668    1.503238   14.202712    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453436    3.718403   14.204221    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738732    1.500313   14.209305    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022491    3.717937   14.211646    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313149    4.473270   16.308068    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.012433    2.261024   16.369271    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737118    4.464132   16.321191    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.456353    2.251857   16.336832    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737161    5.934728   14.213123    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023273    8.170207   14.195069    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306806    5.944840   14.201236    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589514    8.179212   14.193561    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.597200    6.704865   16.292862    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305122    8.934513   16.301987    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.025274    6.701583   16.295274    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294835    1.502647   14.211501    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590085    3.721417   14.193305    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162480    4.475485   16.287012    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591889    2.248213   16.293526    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168570    5.947817   14.192713    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.453585    8.169988   14.189870    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.737989    8.921594   16.283346    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449753    6.698119   16.297166    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.169262    8.927882   16.281191    ( 0.0000,  0.0000,  0.0000)
  48 H      0.257665    1.246118   20.078520    ( 0.0000,  0.0000,  0.0000)
  49 H      7.186499    2.108830   19.022147    ( 0.0000,  0.0000,  0.0000)
  50 H      5.805358    2.181547   20.766971    ( 0.0000,  0.0000,  0.0000)
  51 H      2.855483    4.109782   19.564438    ( 0.0000,  0.0000,  0.0000)
  52 H      3.890889    3.691778   18.249751    ( 0.0000,  0.0000,  0.0000)
  53 H      0.688927    3.564989   20.070628    ( 0.0000,  0.0000,  0.0000)
  54 H      0.915024    4.714881   19.032912    ( 0.0000,  0.0000,  0.0000)
  55 H      4.451868    1.344234   20.696629    ( 0.0000,  0.0000,  0.0000)
  56 H      4.289754    3.174254   19.998983    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431250    5.878797   20.818932    ( 0.0000,  0.0000,  0.0000)
  58 H      6.711847    6.591023   20.952816    ( 0.0000,  0.0000,  0.0000)
  59 H      2.818052    8.702451   20.049238    ( 0.0000,  0.0000,  0.0000)
  60 H      4.010500    8.753284   19.018188    ( 0.0000,  0.0000,  0.0000)
  61 H      0.622451    7.883169   20.420852    ( 0.0000,  0.0000,  0.0000)
  62 H      0.986920    8.511102   18.977945    ( 0.0000,  0.0000,  0.0000)
  63 H      4.699243    5.614801   20.253668    ( 0.0000,  0.0000,  0.0000)
  64 H      4.551538    7.158277   20.539177    ( 0.0000,  0.0000,  0.0000)
  65 O      7.437105    2.122153   19.986936    ( 0.0000,  0.0000,  0.0000)
  66 O      3.848774    3.970276   19.301327    ( 0.0000,  0.0000,  0.0000)
  67 O      1.104826    8.708070   19.945453    ( 0.0000,  0.0000,  0.0000)
  68 O      4.805925    2.276294   20.889139    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.001495    6.738604   21.073289    ( 0.0000,  0.0000,  0.0000)
  70 O      3.837909    8.722761   19.997264    ( 0.0000,  0.0000,  0.0000)
  71 O      1.213447    4.431141   19.941188    ( 0.0000,  0.0000,  0.0000)
  72 O      5.039179    6.335150   20.836341    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:31:18  -5.09   +inf  -266.586071    3             
iter:   2  23:32:21  -5.33  -3.61  -266.585906    2             
iter:   3  23:33:24  -6.08  -3.75  -266.584787    2             
iter:   4  23:34:28  -5.77  -4.19  -266.584787    3             
iter:   5  23:35:31  -7.12  -4.65  -266.584761    2             
iter:   6  23:36:34  -6.67  -4.59  -266.584738    2             
iter:   7  23:37:37  -7.35  -4.87  -266.584716    2             
iter:   8  23:38:40  -7.61  -4.98  -266.584706    2             

Converged after 8 iterations.

Dipole moment: (32.840232, 25.537309, -0.084076) |e|*Ang

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

Kinetic:       -620.946419
Potential:     +465.519075
External:        +0.000000
XC:            -121.832542
Entropy (-ST):   -0.551421
Local:          +10.950890
--------------------------
Free energy:   -266.860417
Extrapolated:  -266.584706

Fermi level: -2.38987

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.63428    0.23003
  0   295     -2.59977    0.22270
  0   296     -2.57347    0.21562
  0   297     -2.42819    0.14866

  1   294     -2.69708    0.23893
  1   295     -2.66863    0.23550
  1   296     -2.62970    0.22917
  1   297     -2.51208    0.19311



Forces in eV/Ang:
  0 Cu    0.00050    0.00168    0.04192
  1 Cu    0.00145   -0.00039    0.04853
  2 Cu   -0.00084   -0.00088    0.04197
  3 Cu    0.00221    0.00126    0.04657
  4 Cu    0.00762    0.00976    0.01777
  5 Cu    0.00719    0.02137   -0.00776
  6 Cu   -0.00642    0.00627   -0.00034
  7 Cu    0.00202    0.01747    0.00753
  8 Cu   -0.01979   -0.01369   -0.01190
  9 Cu   -0.01557   -0.00668   -0.03877
 10 Cu   -0.00334   -0.00819   -0.00963
 11 Cu    0.00883   -0.00690   -0.03646
 12 Cu   -0.01378   -0.01883    0.00843
 13 Cu    0.02699   -0.03779   -0.11707
 14 Cu   -0.00854    0.03536   -0.25099
 15 Cu   -0.00353   -0.00528   -0.06197
 16 Cu    0.00033    0.00164    0.04548
 17 Cu    0.00208    0.00090    0.03806
 18 Cu   -0.00018    0.00155    0.04392
 19 Cu    0.00076    0.00079    0.04296
 20 Cu    0.00127    0.00252   -0.01979
 21 Cu   -0.00268    0.00847    0.01425
 22 Cu   -0.00361    0.01768   -0.02276
 23 Cu   -0.00223    0.04283   -0.06255
 24 Cu    0.00208    0.00813    0.00579
 25 Cu    0.00237   -0.00320    0.00401
 26 Cu   -0.00163   -0.01311    0.00550
 27 Cu   -0.00103   -0.01610    0.01767
 28 Cu    0.00306   -0.00850    0.01455
 29 Cu   -0.00952   -0.00391    0.00252
 30 Cu    0.00171    0.00177    0.04556
 31 Cu   -0.00266   -0.00065    0.04094
 32 Cu   -0.00335    0.03073    0.01860
 33 Cu    0.00575    0.01277   -0.02135
 34 Cu    0.02242   -0.01783   -0.02397
 35 Cu    0.00262   -0.00642    0.00156
 36 Cu    0.01330   -0.01375    0.01983
 37 Cu   -0.00345   -0.00271    0.02558
 38 Cu    0.00120    0.00479    0.04405
 39 Cu   -0.00178    0.00015    0.04559
 40 Cu   -0.00338    0.01416   -0.02951
 41 Cu    0.00975   -0.01109   -0.00647
 42 Cu    0.01500    0.00863   -0.00293
 43 Cu   -0.00587   -0.00313    0.00478
 44 Cu   -0.00556    0.00690    0.00644
 45 Cu   -0.00280    0.01179    0.03139
 46 Cu    0.00140    0.00242    0.00886
 47 Cu   -0.00403   -0.00076    0.01535
 48 H    -0.00485    0.00514    0.00325
 49 H     0.01415    0.02318    0.00232
 50 H    -0.03481    0.11281   -0.17246
 51 H    -0.06484   -0.04789   -0.15375
 52 H    -0.08732    0.21836    1.14152
 53 H     0.09173   -0.00840   -0.02745
 54 H     0.03769    0.00513   -0.02280
 55 H    -0.09642    0.07429   -0.18582
 56 H     0.13847   -0.36090    0.02895
 57 H     0.00730   -0.03005   -0.00681
 58 H    -0.00024   -0.03181   -0.00709
 59 H     0.00183   -0.01296    0.00346
 60 H     0.01959    0.01035    0.01176
 61 H     0.01866    0.04163   -0.02333
 62 H     0.00696    0.02568   -0.01399
 63 H     0.03838    0.06960   -0.06527
 64 H    -0.01882    0.04006   -0.02359
 65 O    -0.01867    0.00571    0.03443
 66 O    -0.02866   -0.22087   -0.17842
 67 O     0.00522    0.01595    0.00358
 68 O    -0.10548    0.17932   -0.39940
 69 O    -0.02553   -0.02730    0.02186
 70 O     0.00173    0.04738    0.04071
 71 O     0.14982   -0.03794   -0.05336
 72 O    -0.07509    0.02103    0.05203

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.174573    1.503141   14.202681    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453215    3.718358   14.203366    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738682    1.500236   14.209213    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022637    3.717863   14.210750    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313172    4.473217   16.307854    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.012190    2.261501   16.368912    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737131    4.464364   16.318752    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.456549    2.252350   16.336534    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737133    5.935285   14.212294    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023324    8.170416   14.195014    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306750    5.944755   14.201325    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589494    8.178984   14.193483    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.597154    6.704840   16.292900    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305030    8.934690   16.301916    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.025199    6.701833   16.295035    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294903    1.502503   14.211397    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590063    3.721268   14.193317    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162414    4.475469   16.286777    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591848    2.248198   16.293570    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168538    5.947756   14.192760    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.453439    8.170199   14.189800    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.737923    8.921775   16.283470    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449697    6.698374   16.296867    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.169257    8.928102   16.281160    ( 0.0000,  0.0000,  0.0000)
  48 H      0.258333    1.246030   20.078415    ( 0.0000,  0.0000,  0.0000)
  49 H      7.186045    2.108847   19.022840    ( 0.0000,  0.0000,  0.0000)
  50 H      5.805719    2.181432   20.767498    ( 0.0000,  0.0000,  0.0000)
  51 H      2.856087    4.109918   19.563722    ( 0.0000,  0.0000,  0.0000)
  52 H      3.890175    3.688217   18.250101    ( 0.0000,  0.0000,  0.0000)
  53 H      0.689634    3.564973   20.070507    ( 0.0000,  0.0000,  0.0000)
  54 H      0.914596    4.715144   19.032866    ( 0.0000,  0.0000,  0.0000)
  55 H      4.451815    1.344117   20.696767    ( 0.0000,  0.0000,  0.0000)
  56 H      4.289802    3.173584   19.998777    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431284    5.878570   20.819045    ( 0.0000,  0.0000,  0.0000)
  58 H      6.711709    6.590717   20.952698    ( 0.0000,  0.0000,  0.0000)
  59 H      2.817867    8.701917   20.049393    ( 0.0000,  0.0000,  0.0000)
  60 H      4.010658    8.753413   19.018615    ( 0.0000,  0.0000,  0.0000)
  61 H      0.622290    7.883220   20.420933    ( 0.0000,  0.0000,  0.0000)
  62 H      0.986771    8.511022   18.977992    ( 0.0000,  0.0000,  0.0000)
  63 H      4.699176    5.614771   20.253885    ( 0.0000,  0.0000,  0.0000)
  64 H      4.551305    7.158447   20.539061    ( 0.0000,  0.0000,  0.0000)
  65 O      7.437893    2.122240   19.987292    ( 0.0000,  0.0000,  0.0000)
  66 O      3.849085    3.968934   19.300600    ( 0.0000,  0.0000,  0.0000)
  67 O      1.104703    8.707991   19.945538    ( 0.0000,  0.0000,  0.0000)
  68 O      4.806183    2.276120   20.889043    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.001785    6.738413   21.073439    ( 0.0000,  0.0000,  0.0000)
  70 O      3.837706    8.722398   19.997684    ( 0.0000,  0.0000,  0.0000)
  71 O      1.213989    4.431215   19.940797    ( 0.0000,  0.0000,  0.0000)
  72 O      5.038750    6.335236   20.836599    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:40:21  -5.05   +inf  -266.586790    3             
iter:   2  23:41:24  -6.12  -3.90  -266.586197    3             
iter:   3  23:42:27  -6.21  -4.19  -266.586011    3             
iter:   4  23:43:30  -6.82  -4.43  -266.586035    2             
iter:   5  23:44:33  -6.77  -4.37  -266.585985    2             
iter:   6  23:45:36  -7.44  -4.68  -266.585968    2             

Converged after 6 iterations.

Dipole moment: (32.877206, 25.519377, -0.083786) |e|*Ang

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

Kinetic:       -620.777985
Potential:     +465.371836
External:        +0.000000
XC:            -121.855468
Entropy (-ST):   -0.551391
Local:          +10.951344
--------------------------
Free energy:   -266.861663
Extrapolated:  -266.585968

Fermi level: -2.38942

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.63365    0.23000
  0   295     -2.59932    0.22270
  0   296     -2.57293    0.21559
  0   297     -2.42771    0.14864

  1   294     -2.69657    0.23893
  1   295     -2.66829    0.23552
  1   296     -2.62923    0.22917
  1   297     -2.51164    0.19311



Forces in eV/Ang:
  0 Cu    0.00050    0.00179    0.04232
  1 Cu    0.00131   -0.00045    0.04840
  2 Cu   -0.00059   -0.00096    0.04271
  3 Cu    0.00232    0.00121    0.04650
  4 Cu    0.00754    0.00815    0.01391
  5 Cu    0.00693    0.02123   -0.00903
  6 Cu   -0.00525    0.00554   -0.00276
  7 Cu    0.00218    0.01724    0.00624
  8 Cu   -0.02002   -0.01382   -0.01135
  9 Cu   -0.01532   -0.00658   -0.03295
 10 Cu   -0.00306   -0.00839   -0.00867
 11 Cu    0.00890   -0.00668   -0.03059
 12 Cu   -0.01373   -0.01715    0.01232
 13 Cu    0.03058   -0.04187   -0.11593
 14 Cu   -0.00804    0.03726   -0.23608
 15 Cu   -0.00658   -0.00894   -0.06100
 16 Cu    0.00054    0.00182    0.04541
 17 Cu    0.00207    0.00050    0.03910
 18 Cu   -0.00020    0.00155    0.04289
 19 Cu    0.00085    0.00075    0.04293
 20 Cu    0.00169    0.00258   -0.02040
 21 Cu   -0.00110    0.00942    0.01050
 22 Cu   -0.00369    0.01806   -0.02366
 23 Cu   -0.00211    0.04081   -0.05607
 24 Cu    0.00179    0.00772    0.00690
 25 Cu    0.00321   -0.00201    0.00436
 26 Cu   -0.00170   -0.01161    0.00666
 27 Cu   -0.00123   -0.01585    0.02209
 28 Cu    0.00311   -0.00951    0.01851
 29 Cu   -0.00994   -0.00495    0.00768
 30 Cu    0.00146    0.00165    0.04631
 31 Cu   -0.00262   -0.00040    0.04127
 32 Cu   -0.00328    0.02995    0.01785
 33 Cu    0.00463    0.01198   -0.02368
 34 Cu    0.02260   -0.01770   -0.02284
 35 Cu    0.00262   -0.00603    0.00186
 36 Cu    0.01326   -0.01239    0.02405
 37 Cu   -0.00370   -0.00224    0.02914
 38 Cu    0.00102    0.00493    0.04400
 39 Cu   -0.00187    0.00010    0.04553
 40 Cu   -0.00389    0.01426   -0.03028
 41 Cu    0.00976   -0.00911   -0.00900
 42 Cu    0.01341    0.00953   -0.00671
 43 Cu   -0.00657   -0.00211    0.00526
 44 Cu   -0.00484    0.00659    0.00757
 45 Cu   -0.00232    0.01047    0.03478
 46 Cu    0.00255    0.00133    0.01395
 47 Cu   -0.00418   -0.00210    0.01897
 48 H    -0.00397    0.00605    0.00357
 49 H     0.01412    0.02331    0.00375
 50 H    -0.03616    0.11145   -0.17124
 51 H    -0.06849   -0.04961   -0.15317
 52 H    -0.08717    0.21574    1.13408
 53 H     0.09381   -0.00835   -0.02816
 54 H     0.03789    0.00550   -0.02190
 55 H    -0.09389    0.07414   -0.18434
 56 H     0.14075   -0.36473    0.03145
 57 H     0.00359   -0.02385   -0.00463
 58 H    -0.00325   -0.03250   -0.00689
 59 H     0.00072   -0.01410    0.00395
 60 H     0.01892    0.00994    0.01519
 61 H     0.01777    0.04098   -0.02292
 62 H     0.00659    0.02539   -0.01301
 63 H     0.03851    0.07122   -0.06432
 64 H    -0.01877    0.03804   -0.02307
 65 O    -0.02317    0.01041    0.02984
 66 O    -0.04065   -0.23348   -0.18191
 67 O     0.00353    0.01440    0.00225
 68 O    -0.10543    0.17812   -0.39483
 69 O    -0.01976   -0.03396    0.02038
 70 O     0.00750    0.04574    0.03496
 71 O     0.15176   -0.03865   -0.05256
 72 O    -0.07707    0.01710    0.05148

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.174451    1.503021   14.202641    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.452939    3.718306   14.202329    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738622    1.500143   14.209095    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022818    3.717772   14.209660    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313195    4.473163   16.307594    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.011908    2.262070   16.368466    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737148    4.464632   16.315852    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.456767    2.252941   16.336155    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737098    5.935964   14.211301    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023383    8.170679   14.194949    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306686    5.944659   14.201431    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589466    8.178707   14.193396    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.597093    6.704814   16.292965    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.304913    8.934910   16.301842    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.025096    6.702132   16.294747    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294991    1.502327   14.211270    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590034    3.721080   14.193324    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162339    4.475459   16.286494    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591792    2.248185   16.293635    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168491    5.947688   14.192814    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.453261    8.170464   14.189717    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.737842    8.922009   16.283633    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449640    6.698681   16.296507    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.169246    8.928373   16.281130    ( 0.0000,  0.0000,  0.0000)
  48 H      0.259174    1.245933   20.078288    ( 0.0000,  0.0000,  0.0000)
  49 H      7.185482    2.108874   19.023708    ( 0.0000,  0.0000,  0.0000)
  50 H      5.806169    2.181281   20.768128    ( 0.0000,  0.0000,  0.0000)
  51 H      2.856794    4.110021   19.562848    ( 0.0000,  0.0000,  0.0000)
  52 H      3.889313    3.683842   18.250409    ( 0.0000,  0.0000,  0.0000)
  53 H      0.690560    3.564956   20.070339    ( 0.0000,  0.0000,  0.0000)
  54 H      0.914068    4.715476   19.032810    ( 0.0000,  0.0000,  0.0000)
  55 H      4.451771    1.343956   20.696920    ( 0.0000,  0.0000,  0.0000)
  56 H      4.289873    3.172647   19.998580    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431326    5.878272   20.819188    ( 0.0000,  0.0000,  0.0000)
  58 H      6.711523    6.590320   20.952560    ( 0.0000,  0.0000,  0.0000)
  59 H      2.817640    8.701238   20.049587    ( 0.0000,  0.0000,  0.0000)
  60 H      4.010856    8.753573   19.019143    ( 0.0000,  0.0000,  0.0000)
  61 H      0.622086    7.883281   20.421035    ( 0.0000,  0.0000,  0.0000)
  62 H      0.986583    8.510919   18.978049    ( 0.0000,  0.0000,  0.0000)
  63 H      4.699089    5.614742   20.254126    ( 0.0000,  0.0000,  0.0000)
  64 H      4.551000    7.158646   20.538907    ( 0.0000,  0.0000,  0.0000)
  65 O      7.438848    2.122362   19.987747    ( 0.0000,  0.0000,  0.0000)
  66 O      3.849419    3.967258   19.299701    ( 0.0000,  0.0000,  0.0000)
  67 O      1.104559    8.707878   19.945646    ( 0.0000,  0.0000,  0.0000)
  68 O      4.806473    2.275953   20.888912    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.002158    6.738198   21.073617    ( 0.0000,  0.0000,  0.0000)
  70 O      3.837466    8.721978   19.998225    ( 0.0000,  0.0000,  0.0000)
  71 O      1.214695    4.431312   19.940303    ( 0.0000,  0.0000,  0.0000)
  72 O      5.038211    6.335333   20.836941    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:47:18  -4.84   +inf  -266.589033    3             
iter:   2  23:48:21  -5.48  -3.66  -266.588194    3             
iter:   3  23:49:24  -6.11  -3.79  -266.587526    2             
iter:   4  23:50:28  -6.22  -4.09  -266.587399    3             
iter:   5  23:51:31  -6.41  -4.37  -266.587403    2             
iter:   6  23:52:34  -7.06  -4.56  -266.587378    2             
iter:   7  23:53:37  -6.72  -4.66  -266.587383    2             
iter:   8  23:54:40  -7.92  -4.82  -266.587381    2             

Converged after 8 iterations.

Dipole moment: (32.923833, 25.497322, -0.082065) |e|*Ang

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

Kinetic:       -620.935622
Potential:     +465.517788
External:        +0.000000
XC:            -121.844201
Entropy (-ST):   -0.551343
Local:          +10.950325
--------------------------
Free energy:   -266.863053
Extrapolated:  -266.587381

Fermi level: -2.38853

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.63254    0.22996
  0   295     -2.59853    0.22273
  0   296     -2.57203    0.21559
  0   297     -2.42678    0.14862

  1   294     -2.69559    0.23892
  1   295     -2.66739    0.23551
  1   296     -2.62834    0.22917
  1   297     -2.51059    0.19304



Forces in eV/Ang:
  0 Cu    0.00067    0.00101    0.03959
  1 Cu    0.00154   -0.00077    0.04667
  2 Cu   -0.00110   -0.00132    0.03892
  3 Cu    0.00225    0.00094    0.04496
  4 Cu    0.00746    0.00970    0.01464
  5 Cu    0.00733    0.02194   -0.00845
  6 Cu   -0.00630    0.00557   -0.00225
  7 Cu    0.00157    0.01795    0.00656
  8 Cu   -0.01921   -0.01226   -0.01006
  9 Cu   -0.01313   -0.00602   -0.03288
 10 Cu   -0.00320   -0.00612   -0.00888
 11 Cu    0.00672   -0.00599   -0.03045
 12 Cu   -0.01462   -0.01774    0.00760
 13 Cu    0.03110   -0.04359   -0.11791
 14 Cu   -0.00864    0.03627   -0.23311
 15 Cu   -0.00740   -0.01033   -0.06303
 16 Cu   -0.00061    0.00201    0.04339
 17 Cu    0.00195    0.00182    0.03508
 18 Cu   -0.00007    0.00253    0.04290
 19 Cu    0.00014    0.00116    0.04059
 20 Cu   -0.00029    0.00180   -0.02024
 21 Cu   -0.00371    0.00931    0.01087
 22 Cu   -0.00370    0.01728   -0.02163
 23 Cu   -0.00226    0.03780   -0.05680
 24 Cu    0.00028    0.00695    0.00733
 25 Cu    0.00125   -0.00275    0.00338
 26 Cu   -0.00150   -0.01021    0.00914
 27 Cu   -0.00108   -0.01346    0.01878
 28 Cu    0.00435   -0.00843    0.01636
 29 Cu   -0.00970   -0.00474    0.00249
 30 Cu    0.00180    0.00130    0.04230
 31 Cu   -0.00279   -0.00183    0.03842
 32 Cu   -0.00313    0.03059    0.01767
 33 Cu    0.00569    0.01198   -0.02293
 34 Cu    0.02186   -0.01585   -0.02144
 35 Cu    0.00263   -0.00645    0.00140
 36 Cu    0.01455   -0.01325    0.01952
 37 Cu   -0.00342   -0.00323    0.02580
 38 Cu    0.00205    0.00520    0.04215
 39 Cu   -0.00104    0.00050    0.04339
 40 Cu   -0.00189    0.01355   -0.03005
 41 Cu    0.00963   -0.01032   -0.00906
 42 Cu    0.01595    0.00948   -0.00619
 43 Cu   -0.00452   -0.00280    0.00421
 44 Cu   -0.00353    0.00597    0.00811
 45 Cu   -0.00266    0.01214    0.03090
 46 Cu    0.00224    0.00161    0.00904
 47 Cu   -0.00515   -0.00114    0.01670
 48 H    -0.00611    0.00736    0.00406
 49 H     0.01626    0.02340    0.00203
 50 H    -0.03935    0.11047   -0.17267
 51 H    -0.07268   -0.05216   -0.15031
 52 H    -0.08428    0.22489    1.12747
 53 H     0.09328   -0.00808   -0.02818
 54 H     0.04043    0.00455   -0.02082
 55 H    -0.09074    0.07482   -0.18327
 56 H     0.14220   -0.36478    0.03540
 57 H    -0.00097   -0.01457   -0.00217
 58 H    -0.00729   -0.03245   -0.00643
 59 H    -0.00008   -0.01246    0.00363
 60 H     0.01707    0.00931    0.01838
 61 H     0.01708    0.03978   -0.02245
 62 H     0.00706    0.02579   -0.01136
 63 H     0.03900    0.07278   -0.06483
 64 H    -0.01734    0.03438   -0.02203
 65 O    -0.02418    0.00582    0.03202
 66 O    -0.03528   -0.22548   -0.18602
 67 O     0.00662    0.01493   -0.00084
 68 O    -0.10430    0.17575   -0.39657
 69 O    -0.00864   -0.04295    0.01565
 70 O     0.00888    0.05121    0.02911
 71 O     0.14967   -0.03546   -0.05304
 72 O    -0.07777    0.02075    0.04857

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.174297    1.502886   14.202601    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.452612    3.718250   14.201074    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738548    1.500045   14.208945    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023027    3.717670   14.208341    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313214    4.473104   16.307248    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.011585    2.262736   16.367911    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737165    4.464914   16.312449    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.457003    2.253635   16.335667    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737053    5.936769   14.210111    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023440    8.171002   14.194879    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306598    5.944544   14.201550    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589430    8.178383   14.193318    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.597017    6.704804   16.293044    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.304776    8.935193   16.301752    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.024956    6.702490   16.294362    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295098    1.502126   14.211127    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589998    3.720843   14.193324    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162262    4.475450   16.286123    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591718    2.248168   16.293706    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168438    5.947607   14.192868    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.453054    8.170792   14.189626    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.737740    8.922316   16.283822    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449581    6.699048   16.296038    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.169221    8.928713   16.281090    ( 0.0000,  0.0000,  0.0000)
  48 H      0.260208    1.245836   20.078136    ( 0.0000,  0.0000,  0.0000)
  49 H      7.184804    2.108917   19.024780    ( 0.0000,  0.0000,  0.0000)
  50 H      5.806699    2.181091   20.768852    ( 0.0000,  0.0000,  0.0000)
  51 H      2.857592    4.110045   19.561808    ( 0.0000,  0.0000,  0.0000)
  52 H      3.888299    3.678602   18.250599    ( 0.0000,  0.0000,  0.0000)
  53 H      0.691753    3.564940   20.070110    ( 0.0000,  0.0000,  0.0000)
  54 H      0.913434    4.715887   19.032748    ( 0.0000,  0.0000,  0.0000)
  55 H      4.451752    1.343756   20.697080    ( 0.0000,  0.0000,  0.0000)
  56 H      4.289975    3.171365   19.998429    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431347    5.877952   20.819385    ( 0.0000,  0.0000,  0.0000)
  58 H      6.711247    6.589811   20.952403    ( 0.0000,  0.0000,  0.0000)
  59 H      2.817359    8.700392   20.049829    ( 0.0000,  0.0000,  0.0000)
  60 H      4.011092    8.753770   19.019819    ( 0.0000,  0.0000,  0.0000)
  61 H      0.621827    7.883345   20.421164    ( 0.0000,  0.0000,  0.0000)
  62 H      0.986349    8.510794   18.978129    ( 0.0000,  0.0000,  0.0000)
  63 H      4.698984    5.614725   20.254385    ( 0.0000,  0.0000,  0.0000)
  64 H      4.550618    7.158854   20.538711    ( 0.0000,  0.0000,  0.0000)
  65 O      7.439998    2.122494   19.988342    ( 0.0000,  0.0000,  0.0000)
  66 O      3.849823    3.965239   19.298580    ( 0.0000,  0.0000,  0.0000)
  67 O      1.104412    8.707729   19.945757    ( 0.0000,  0.0000,  0.0000)
  68 O      4.806803    2.275790   20.888713    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.002554    6.737889   21.073792    ( 0.0000,  0.0000,  0.0000)
  70 O      3.837191    8.721533   19.998873    ( 0.0000,  0.0000,  0.0000)
  71 O      1.215587    4.431460   19.939681    ( 0.0000,  0.0000,  0.0000)
  72 O      5.037528    6.335465   20.837366    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:56:22  -4.80   +inf  -266.589883    3             
iter:   2  23:57:25  -5.94  -3.75  -266.589131    3             
iter:   3  23:58:28  -5.95  -4.00  -266.588868    3             
iter:   4  23:59:31  -6.71  -4.24  -266.588902    2             
iter:   5  00:00:35  -6.28  -4.28  -266.588946    2             
iter:   6  00:01:38  -7.04  -4.54  -266.588906    2             
iter:   7  00:02:41  -6.59  -4.58  -266.588871    2             
iter:   8  00:03:44  -7.50  -4.69  -266.588865    2             

Converged after 8 iterations.

Dipole moment: (32.976459, 25.467759, -0.081708) |e|*Ang

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

Kinetic:       -620.775129
Potential:     +465.378587
External:        +0.000000
XC:            -121.866873
Entropy (-ST):   -0.551320
Local:          +10.950209
--------------------------
Free energy:   -266.864525
Extrapolated:  -266.588865

Fermi level: -2.38715

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.63098    0.22993
  0   295     -2.59719    0.22273
  0   296     -2.57052    0.21555
  0   297     -2.42538    0.14861

  1   294     -2.69409    0.23890
  1   295     -2.66608    0.23552
  1   296     -2.62693    0.22916
  1   297     -2.50943    0.19314



Forces in eV/Ang:
  0 Cu    0.00043    0.00220    0.04451
  1 Cu    0.00093    0.00005    0.05012
  2 Cu   -0.00012   -0.00072    0.04498
  3 Cu    0.00262    0.00169    0.04811
  4 Cu    0.00747    0.00633    0.00925
  5 Cu    0.00682    0.02177   -0.00979
  6 Cu   -0.00354    0.00455   -0.00567
  7 Cu    0.00201    0.01768    0.00554
  8 Cu   -0.01942   -0.01267   -0.01212
  9 Cu   -0.01400   -0.00626   -0.02750
 10 Cu   -0.00267   -0.00683   -0.00928
 11 Cu    0.00794   -0.00631   -0.02517
 12 Cu   -0.01492   -0.01624    0.01200
 13 Cu    0.03244   -0.04560   -0.11434
 14 Cu   -0.00879    0.03784   -0.21510
 15 Cu   -0.00833   -0.01165   -0.05940
 16 Cu    0.00065    0.00162    0.04720
 17 Cu    0.00215   -0.00027    0.04137
 18 Cu   -0.00026    0.00112    0.04397
 19 Cu    0.00079    0.00023    0.04466
 20 Cu    0.00167    0.00190   -0.01946
 21 Cu    0.00056    0.01045    0.00635
 22 Cu   -0.00385    0.01785   -0.02237
 23 Cu   -0.00216    0.03685   -0.05102
 24 Cu    0.00095    0.00676    0.00626
 25 Cu    0.00405   -0.00089    0.00170
 26 Cu   -0.00187   -0.00989    0.00699
 27 Cu   -0.00106   -0.01480    0.02074
 28 Cu    0.00313   -0.00962    0.01849
 29 Cu   -0.01009   -0.00690    0.00744
 30 Cu    0.00107    0.00191    0.04866
 31 Cu   -0.00257    0.00040    0.04350
 32 Cu   -0.00314    0.02951    0.01793
 33 Cu    0.00286    0.01090   -0.02642
 34 Cu    0.02166   -0.01611   -0.02301
 35 Cu    0.00254   -0.00481   -0.00026
 36 Cu    0.01512   -0.01199    0.02401
 37 Cu   -0.00366   -0.00095    0.02892
 38 Cu    0.00096    0.00474    0.04569
 39 Cu   -0.00188   -0.00043    0.04720
 40 Cu   -0.00404    0.01367   -0.02968
 41 Cu    0.00969   -0.00637   -0.01138
 42 Cu    0.01169    0.01061   -0.01085
 43 Cu   -0.00728   -0.00121    0.00290
 44 Cu   -0.00362    0.00571    0.00716
 45 Cu   -0.00225    0.01224    0.03338
 46 Cu    0.00300   -0.00067    0.01409
 47 Cu   -0.00415   -0.00274    0.01878
 48 H    -0.00678    0.00857    0.00484
 49 H     0.01781    0.02381    0.00278
 50 H    -0.04287    0.10989   -0.17292
 51 H    -0.07579   -0.05481   -0.14951
 52 H    -0.08277    0.23015    1.12166
 53 H     0.09446   -0.00745   -0.02869
 54 H     0.04229    0.00456   -0.02059
 55 H    -0.08755    0.07614   -0.18165
 56 H     0.14454   -0.36572    0.03811
 57 H    -0.00442   -0.00792   -0.00030
 58 H    -0.00901   -0.03241   -0.00576
 59 H    -0.00053   -0.01193    0.00372
 60 H     0.01571    0.00870    0.02125
 61 H     0.01634    0.03857   -0.02214
 62 H     0.00713    0.02550   -0.01046
 63 H     0.03958    0.07487   -0.06435
 64 H    -0.01684    0.03179   -0.02123
 65 O    -0.02838    0.00627    0.02905
 66 O    -0.03984   -0.23152   -0.19438
 67 O     0.00739    0.01415   -0.00259
 68 O    -0.10282    0.17184   -0.39483
 69 O    -0.00266   -0.05006    0.01239
 70 O     0.01245    0.05340    0.02255
 71 O     0.14891   -0.03508   -0.05285
 72 O    -0.07876    0.01916    0.04557

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.174106    1.502728   14.202544    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.452221    3.718190   14.199613    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738463    1.499938   14.208754    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023276    3.717552   14.206801    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313224    4.473052   16.306839    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.011224    2.263496   16.367270    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737182    4.465197   16.308659    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.457245    2.254432   16.335083    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736996    5.937704   14.208748    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023500    8.171394   14.194796    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306505    5.944425   14.201672    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589382    8.178005   14.193237    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.596921    6.704803   16.293163    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.304605    8.935539   16.301667    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.024766    6.702896   16.293906    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295226    1.501893   14.210954    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589952    3.720562   14.193303    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162188    4.475454   16.285691    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591621    2.248164   16.293814    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168356    5.947526   14.192916    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452814    8.171190   14.189520    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.737619    8.922713   16.284067    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449530    6.699462   16.295487    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.169185    8.929118   16.281060    ( 0.0000,  0.0000,  0.0000)
  48 H      0.261464    1.245751   20.077963    ( 0.0000,  0.0000,  0.0000)
  49 H      7.184002    2.108984   19.026098    ( 0.0000,  0.0000,  0.0000)
  50 H      5.807283    2.180868   20.769661    ( 0.0000,  0.0000,  0.0000)
  51 H      2.858468    4.109925   19.560586    ( 0.0000,  0.0000,  0.0000)
  52 H      3.887139    3.672472   18.250574    ( 0.0000,  0.0000,  0.0000)
  53 H      0.693277    3.564927   20.069801    ( 0.0000,  0.0000,  0.0000)
  54 H      0.912693    4.716391   19.032681    ( 0.0000,  0.0000,  0.0000)
  55 H      4.451783    1.343535   20.697241    ( 0.0000,  0.0000,  0.0000)
  56 H      4.290121    3.169640   19.998365    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431313    5.877660   20.819664    ( 0.0000,  0.0000,  0.0000)
  58 H      6.710850    6.589165   20.952232    ( 0.0000,  0.0000,  0.0000)
  59 H      2.817011    8.699351   20.050129    ( 0.0000,  0.0000,  0.0000)
  60 H      4.011366    8.754010   19.020697    ( 0.0000,  0.0000,  0.0000)
  61 H      0.621502    7.883406   20.421326    ( 0.0000,  0.0000,  0.0000)
  62 H      0.986063    8.510640   18.978241    ( 0.0000,  0.0000,  0.0000)
  63 H      4.698860    5.614739   20.254654    ( 0.0000,  0.0000,  0.0000)
  64 H      4.550149    7.159048   20.538473    ( 0.0000,  0.0000,  0.0000)
  65 O      7.441336    2.122640   19.989075    ( 0.0000,  0.0000,  0.0000)
  66 O      3.850281    3.962781   19.297151    ( 0.0000,  0.0000,  0.0000)
  67 O      1.104270    8.707531   19.945854    ( 0.0000,  0.0000,  0.0000)
  68 O      4.807182    2.275611   20.888428    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.002925    6.737406   21.073932    ( 0.0000,  0.0000,  0.0000)
  70 O      3.836909    8.721089   19.999596    ( 0.0000,  0.0000,  0.0000)
  71 O      1.216695    4.431670   19.938907    ( 0.0000,  0.0000,  0.0000)
  72 O      5.036658    6.335625   20.837861    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:05:25  -4.56   +inf  -266.593729    3             
iter:   2  00:06:28  -5.10  -3.47  -266.592407    3             
iter:   3  00:07:31  -5.75  -3.60  -266.590661    2             
iter:   4  00:08:35  -5.79  -3.97  -266.590391    3             
iter:   5  00:09:38  -6.02  -4.27  -266.590467    2             
iter:   6  00:10:41  -6.84  -4.34  -266.590406    2             
iter:   7  00:11:44  -6.43  -4.52  -266.590387    1             
iter:   8  00:12:47  -7.50  -4.71  -266.590381    2             

Converged after 8 iterations.

Dipole moment: (33.032059, 25.428164, -0.078598) |e|*Ang

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

Kinetic:       -620.677834
Potential:     +465.296911
External:        +0.000000
XC:            -121.884491
Entropy (-ST):   -0.551290
Local:          +10.950678
--------------------------
Free energy:   -266.866025
Extrapolated:  -266.590381

Fermi level: -2.38568

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.62923    0.22987
  0   295     -2.59582    0.22276
  0   296     -2.56902    0.21554
  0   297     -2.42387    0.14858

  1   294     -2.69256    0.23890
  1   295     -2.66470    0.23554
  1   296     -2.62547    0.22917
  1   297     -2.50771    0.19303



Forces in eV/Ang:
  0 Cu    0.00072    0.00108    0.03929
  1 Cu    0.00166   -0.00102    0.04591
  2 Cu   -0.00122   -0.00136    0.03857
  3 Cu    0.00215    0.00071    0.04429
  4 Cu    0.00733    0.00734    0.00708
  5 Cu    0.00669    0.02206   -0.01095
  6 Cu   -0.00395    0.00403   -0.00739
  7 Cu    0.00185    0.01790    0.00398
  8 Cu   -0.01915   -0.01169   -0.00963
  9 Cu   -0.01180   -0.00537   -0.02437
 10 Cu   -0.00274   -0.00519   -0.00861
 11 Cu    0.00597   -0.00513   -0.02174
 12 Cu   -0.01556   -0.01544    0.00803
 13 Cu    0.03560   -0.04972   -0.11788
 14 Cu   -0.00884    0.03967   -0.20879
 15 Cu   -0.01127   -0.01550   -0.06314
 16 Cu   -0.00051    0.00213    0.04286
 17 Cu    0.00192    0.00188    0.03520
 18 Cu   -0.00006    0.00268    0.04166
 19 Cu    0.00029    0.00134    0.03985
 20 Cu   -0.00012    0.00126   -0.02077
 21 Cu   -0.00157    0.01134    0.00390
 22 Cu   -0.00391    0.01772   -0.02165
 23 Cu   -0.00219    0.03319   -0.04816
 24 Cu   -0.00026    0.00559    0.00813
 25 Cu    0.00251   -0.00066    0.00171
 26 Cu   -0.00169   -0.00770    0.01118
 27 Cu   -0.00121   -0.01144    0.01866
 28 Cu    0.00528   -0.00965    0.01733
 29 Cu   -0.00951   -0.00668    0.00391
 30 Cu    0.00187    0.00124    0.04194
 31 Cu   -0.00280   -0.00213    0.03807
 32 Cu   -0.00295    0.02952    0.01603
 33 Cu    0.00331    0.01029   -0.02779
 34 Cu    0.02150   -0.01472   -0.02007
 35 Cu    0.00251   -0.00501    0.00024
 36 Cu    0.01570   -0.01156    0.01989
 37 Cu   -0.00363   -0.00258    0.02584
 38 Cu    0.00194    0.00530    0.04162
 39 Cu   -0.00115    0.00066    0.04265
 40 Cu   -0.00231    0.01314   -0.03097
 41 Cu    0.00959   -0.00694   -0.01383
 42 Cu    0.01375    0.01148   -0.01316
 43 Cu   -0.00561   -0.00096    0.00287
 44 Cu   -0.00246    0.00479    0.00902
 45 Cu   -0.00231    0.01183    0.02931
 46 Cu    0.00295   -0.00033    0.01056
 47 Cu   -0.00613   -0.00293    0.01688
 48 H    -0.00864    0.00988    0.00563
 49 H     0.02016    0.02391    0.00185
 50 H    -0.04545    0.10952   -0.17409
 51 H    -0.07808   -0.05755   -0.14899
 52 H    -0.08049    0.23924    1.11662
 53 H     0.09473   -0.00645   -0.02890
 54 H     0.04474    0.00462   -0.02103
 55 H    -0.08476    0.07629   -0.18017
 56 H     0.14732   -0.36475    0.04040
 57 H    -0.00371   -0.00910   -0.00104
 58 H    -0.00625   -0.03147   -0.00441
 59 H     0.00113   -0.01023    0.00325
 60 H     0.01480    0.00815    0.01893
 61 H     0.01618    0.03743   -0.02234
 62 H     0.00706    0.02501   -0.01185
 63 H     0.04006    0.07621   -0.06481
 64 H    -0.01680    0.03070   -0.02079
 65 O    -0.03178    0.00373    0.02952
 66 O    -0.03960   -0.23252   -0.19697
 67 O     0.00907    0.01334   -0.00182
 68 O    -0.10114    0.16744   -0.39323
 69 O    -0.00648   -0.04789    0.01035
 70 O     0.01155    0.05729    0.02204
 71 O     0.14722   -0.03401   -0.05120
 72 O    -0.07685    0.01881    0.04321

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.173870    1.502554   14.202494    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451777    3.718138   14.197949    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738365    1.499836   14.208520    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023549    3.717431   14.205043    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313217    4.473020   16.306317    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.010854    2.264320   16.366509    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737197    4.465465   16.304540    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.457455    2.255300   16.334353    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736923    5.938749   14.207226    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023549    8.171859   14.194722    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306390    5.944303   14.201802    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589319    8.177586   14.193201    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.596801    6.704846   16.293316    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.304414    8.935960   16.301583    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.024515    6.703355   16.293330    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295377    1.501639   14.210776    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589894    3.720224   14.193263    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162124    4.475480   16.285148    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591494    2.248160   16.293940    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168256    5.947448   14.192957    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452548    8.171664   14.189420    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.737472    8.923212   16.284341    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449493    6.699931   16.294804    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.169114    8.929598   16.281027    ( 0.0000,  0.0000,  0.0000)
  48 H      0.262965    1.245700   20.077776    ( 0.0000,  0.0000,  0.0000)
  49 H      7.183077    2.109085   19.027705    ( 0.0000,  0.0000,  0.0000)
  50 H      5.807892    2.180628   20.770523    ( 0.0000,  0.0000,  0.0000)
  51 H      2.859406    4.109565   19.559163    ( 0.0000,  0.0000,  0.0000)
  52 H      3.885850    3.665492   18.250188    ( 0.0000,  0.0000,  0.0000)
  53 H      0.695215    3.564925   20.069389    ( 0.0000,  0.0000,  0.0000)
  54 H      0.911846    4.717010   19.032600    ( 0.0000,  0.0000,  0.0000)
  55 H      4.451891    1.343310   20.697383    ( 0.0000,  0.0000,  0.0000)
  56 H      4.290333    3.167354   19.998441    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431223    5.877387   20.820035    ( 0.0000,  0.0000,  0.0000)
  58 H      6.710331    6.588358   20.952061    ( 0.0000,  0.0000,  0.0000)
  59 H      2.816606    8.698090   20.050496    ( 0.0000,  0.0000,  0.0000)
  60 H      4.011684    8.754299   19.021800    ( 0.0000,  0.0000,  0.0000)
  61 H      0.621099    7.883454   20.421522    ( 0.0000,  0.0000,  0.0000)
  62 H      0.985716    8.510448   18.978376    ( 0.0000,  0.0000,  0.0000)
  63 H      4.698722    5.614801   20.254911    ( 0.0000,  0.0000,  0.0000)
  64 H      4.549573    7.159212   20.538183    ( 0.0000,  0.0000,  0.0000)
  65 O      7.442861    2.122779   19.989982    ( 0.0000,  0.0000,  0.0000)
  66 O      3.850812    3.959808   19.295357    ( 0.0000,  0.0000,  0.0000)
  67 O      1.104156    8.707268   19.945941    ( 0.0000,  0.0000,  0.0000)
  68 O      4.807623    2.275389   20.888031    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.003308    6.736729   21.074003    ( 0.0000,  0.0000,  0.0000)
  70 O      3.836616    8.720702   20.000403    ( 0.0000,  0.0000,  0.0000)
  71 O      1.218050    4.431962   19.937963    ( 0.0000,  0.0000,  0.0000)
  72 O      5.035573    6.335810   20.838417    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:14:28  -4.57   +inf  -266.593475    3             
iter:   2  00:15:31  -5.73  -3.63  -266.592269    3             
iter:   3  00:16:34  -5.70  -3.87  -266.591871    3             
iter:   4  00:17:37  -5.83  -4.17  -266.591937    2             
iter:   5  00:18:40  -6.70  -4.37  -266.591987    2             
iter:   6  00:19:43  -6.76  -4.31  -266.591878    2             
iter:   7  00:20:47  -6.45  -4.44  -266.591845    2             
iter:   8  00:21:50  -7.45  -4.54  -266.591836    2             

Converged after 8 iterations.

Dipole moment: (33.094012, 25.379287, -0.077385) |e|*Ang

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

Kinetic:       -620.584733
Potential:     +465.224133
External:        +0.000000
XC:            -121.906944
Entropy (-ST):   -0.551233
Local:          +10.951324
--------------------------
Free energy:   -266.867453
Extrapolated:  -266.591836

Fermi level: -2.38325

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.62655    0.22983
  0   295     -2.59346    0.22278
  0   296     -2.56644    0.21550
  0   297     -2.42140    0.14856

  1   294     -2.68998    0.23888
  1   295     -2.66232    0.23554
  1   296     -2.62299    0.22916
  1   297     -2.50556    0.19315



Forces in eV/Ang:
  0 Cu    0.00045    0.00232    0.04574
  1 Cu    0.00084    0.00013    0.05080
  2 Cu    0.00004   -0.00073    0.04622
  3 Cu    0.00271    0.00178    0.04878
  4 Cu    0.00726    0.00375    0.00132
  5 Cu    0.00633    0.02202   -0.01181
  6 Cu   -0.00116    0.00280   -0.01089
  7 Cu    0.00209    0.01773    0.00345
  8 Cu   -0.01876   -0.01177   -0.01220
  9 Cu   -0.01180   -0.00557   -0.01772
 10 Cu   -0.00218   -0.00531   -0.00899
 11 Cu    0.00639   -0.00538   -0.01499
 12 Cu   -0.01586   -0.01412    0.01247
 13 Cu    0.03645   -0.05161   -0.11393
 14 Cu   -0.00912    0.04146   -0.18902
 15 Cu   -0.01172   -0.01672   -0.05871
 16 Cu    0.00074    0.00169    0.04788
 17 Cu    0.00216   -0.00058    0.04283
 18 Cu   -0.00026    0.00117    0.04392
 19 Cu    0.00079    0.00008    0.04534
 20 Cu    0.00163    0.00139   -0.01934
 21 Cu    0.00265    0.01257   -0.00083
 22 Cu   -0.00408    0.01811   -0.02188
 23 Cu   -0.00212    0.03111   -0.04178
 24 Cu    0.00001    0.00508    0.00661
 25 Cu    0.00506    0.00113   -0.00034
 26 Cu   -0.00204   -0.00698    0.00829
 27 Cu   -0.00112   -0.01324    0.02019
 28 Cu    0.00365   -0.01112    0.01925
 29 Cu   -0.00976   -0.00907    0.00877
 30 Cu    0.00089    0.00189    0.04992
 31 Cu   -0.00254    0.00054    0.04461
 32 Cu   -0.00293    0.02829    0.01688
 33 Cu    0.00047    0.00903   -0.03133
 34 Cu    0.02065   -0.01457   -0.02203
 35 Cu    0.00243   -0.00290   -0.00140
 36 Cu    0.01617   -0.01053    0.02456
 37 Cu   -0.00373    0.00049    0.02879
 38 Cu    0.00090    0.00481    0.04628
 39 Cu   -0.00189   -0.00061    0.04787
 40 Cu   -0.00428    0.01332   -0.02996
 41 Cu    0.00960   -0.00255   -0.01580
 42 Cu    0.00948    0.01271   -0.01800
 43 Cu   -0.00801    0.00058    0.00128
 44 Cu   -0.00207    0.00416    0.00775
 45 Cu   -0.00197    0.01197    0.03106
 46 Cu    0.00357   -0.00277    0.01567
 47 Cu   -0.00455   -0.00478    0.01902
 48 H    -0.00966    0.01062    0.00664
 49 H     0.02211    0.02440    0.00034
 50 H    -0.04548    0.10949   -0.17552
 51 H    -0.07609   -0.06124   -0.15168
 52 H    -0.07911    0.24757    1.11476
 53 H     0.09559   -0.00541   -0.02938
 54 H     0.04744    0.00514   -0.02277
 55 H    -0.08336    0.07404   -0.17930
 56 H     0.15001   -0.36220    0.03927
 57 H     0.00124   -0.01886   -0.00437
 58 H    -0.00041   -0.03059   -0.00279
 59 H     0.00408   -0.00847    0.00256
 60 H     0.01474    0.00791    0.01149
 61 H     0.01697    0.03683   -0.02339
 62 H     0.00698    0.02399   -0.01401
 63 H     0.03953    0.07564   -0.06658
 64 H    -0.01839    0.03190   -0.02114
 65 O    -0.03671    0.00483    0.02685
 66 O    -0.04790   -0.24608   -0.20615
 67 O     0.00917    0.01161    0.00054
 68 O    -0.10210    0.16583   -0.38895
 69 O    -0.01823   -0.03867    0.01161
 70 O     0.01006    0.05874    0.02468
 71 O     0.14654   -0.03606   -0.04939
 72 O    -0.07397    0.01551    0.04263

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.173584    1.502361   14.202421    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451275    3.718099   14.196137    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738257    1.499745   14.208234    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023850    3.717307   14.203122    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313187    4.473032   16.305722    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.010485    2.265188   16.365685    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737202    4.465693   16.300382    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.457603    2.256222   16.333510    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736831    5.939881   14.205623    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023584    8.172404   14.194646    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306281    5.944203   14.201916    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589234    8.177127   14.193192    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.596651    6.704923   16.293545    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.304177    8.936455   16.301536    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.024180    6.703838   16.292672    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295544    1.501363   14.210575    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589820    3.719845   14.193182    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162079    4.475547   16.284536    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591325    2.248196   16.294136    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168101    5.947395   14.192975    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452257    8.172222   14.189317    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.737298    8.923840   16.284685    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449487    6.700423   16.294033    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.169017    8.930141   16.281029    ( 0.0000,  0.0000,  0.0000)
  48 H      0.264753    1.245704   20.077588    ( 0.0000,  0.0000,  0.0000)
  49 H      7.182023    2.109243   19.029654    ( 0.0000,  0.0000,  0.0000)
  50 H      5.808510    2.180403   20.771379    ( 0.0000,  0.0000,  0.0000)
  51 H      2.860441    4.108808   19.557472    ( 0.0000,  0.0000,  0.0000)
  52 H      3.884461    3.657746   18.249240    ( 0.0000,  0.0000,  0.0000)
  53 H      0.697687    3.564942   20.068834    ( 0.0000,  0.0000,  0.0000)
  54 H      0.910902    4.717783   19.032480    ( 0.0000,  0.0000,  0.0000)
  55 H      4.452096    1.343078   20.697469    ( 0.0000,  0.0000,  0.0000)
  56 H      4.290637    3.164369   19.998684    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431130    5.877003   20.820481    ( 0.0000,  0.0000,  0.0000)
  58 H      6.709735    6.587355   20.951919    ( 0.0000,  0.0000,  0.0000)
  59 H      2.816176    8.696577   20.050942    ( 0.0000,  0.0000,  0.0000)
  60 H      4.012063    8.754658   19.023091    ( 0.0000,  0.0000,  0.0000)
  61 H      0.620615    7.883478   20.421741    ( 0.0000,  0.0000,  0.0000)
  62 H      0.985291    8.510198   18.978506    ( 0.0000,  0.0000,  0.0000)
  63 H      4.698556    5.614912   20.255103    ( 0.0000,  0.0000,  0.0000)
  64 H      4.548838    7.159352   20.537819    ( 0.0000,  0.0000,  0.0000)
  65 O      7.444540    2.122929   19.991066    ( 0.0000,  0.0000,  0.0000)
  66 O      3.851332    3.956062   19.293051    ( 0.0000,  0.0000,  0.0000)
  67 O      1.104081    8.706903   19.946043    ( 0.0000,  0.0000,  0.0000)
  68 O      4.808108    2.275117   20.887524    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.003861    6.735928   21.073998    ( 0.0000,  0.0000,  0.0000)
  70 O      3.836298    8.720422   20.001352    ( 0.0000,  0.0000,  0.0000)
  71 O      1.219705    4.432321   19.936833    ( 0.0000,  0.0000,  0.0000)
  72 O      5.034242    6.335966   20.839034    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:23:32  -4.42   +inf  -266.597359    3             
iter:   2  00:24:35  -4.94  -3.39  -266.595962    3             
iter:   3  00:25:38  -5.64  -3.51  -266.593488    2             
iter:   4  00:26:41  -5.62  -3.88  -266.593185    3             
iter:   5  00:27:44  -6.03  -4.18  -266.593276    2             
iter:   6  00:28:48  -6.59  -4.24  -266.593193    2             
iter:   7  00:29:51  -6.26  -4.41  -266.593175    2             
iter:   8  00:30:54  -7.40  -4.57  -266.593161    2             
iter:   9  00:31:57  -6.69  -4.62  -266.593138    2             
iter:  10  00:33:00  -8.14  -4.95  -266.593136    2             

Converged after 10 iterations.

Dipole moment: (33.173442, 25.318064, -0.073443) |e|*Ang

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

Kinetic:       -620.701189
Potential:     +465.341940
External:        +0.000000
XC:            -121.908999
Entropy (-ST):   -0.551199
Local:          +10.950711
--------------------------
Free energy:   -266.868736
Extrapolated:  -266.593136

Fermi level: -2.38079

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.62378    0.22977
  0   295     -2.59114    0.22281
  0   296     -2.56392    0.21548
  0   297     -2.41891    0.14854

  1   294     -2.68744    0.23887
  1   295     -2.65994    0.23555
  1   296     -2.62057    0.22916
  1   297     -2.50288    0.19306



Forces in eV/Ang:
  0 Cu    0.00060    0.00178    0.04229
  1 Cu    0.00146   -0.00043    0.04819
  2 Cu   -0.00082   -0.00090    0.04172
  3 Cu    0.00225    0.00128    0.04631
  4 Cu    0.00720    0.00501    0.00032
  5 Cu    0.00609    0.02284   -0.01216
  6 Cu   -0.00139    0.00238   -0.01189
  7 Cu    0.00210    0.01854    0.00289
  8 Cu   -0.01809   -0.00992   -0.01093
  9 Cu   -0.00888   -0.00444   -0.01535
 10 Cu   -0.00217   -0.00212   -0.00873
 11 Cu    0.00360   -0.00411   -0.01237
 12 Cu   -0.01523   -0.01448    0.00659
 13 Cu    0.03702   -0.05455   -0.11535
 14 Cu   -0.01035    0.04121   -0.18752
 15 Cu   -0.01277   -0.01894   -0.05929
 16 Cu    0.00014    0.00173    0.04509
 17 Cu    0.00207    0.00085    0.03835
 18 Cu   -0.00016    0.00181    0.04311
 19 Cu    0.00059    0.00072    0.04239
 20 Cu   -0.00000    0.00086   -0.01922
 21 Cu    0.00074    0.01282   -0.00175
 22 Cu   -0.00420    0.01721   -0.02025
 23 Cu   -0.00228    0.02658   -0.04118
 24 Cu   -0.00116    0.00356    0.00739
 25 Cu    0.00334    0.00060   -0.00129
 26 Cu   -0.00202   -0.00510    0.01105
 27 Cu   -0.00075   -0.01057    0.01692
 28 Cu    0.00511   -0.01101    0.01837
 29 Cu   -0.00807   -0.00757    0.00320
 30 Cu    0.00160    0.00174    0.04530
 31 Cu   -0.00270   -0.00093    0.04118
 32 Cu   -0.00286    0.02859    0.01625
 33 Cu    0.00060    0.00857   -0.03207
 34 Cu    0.01978   -0.01238   -0.02048
 35 Cu    0.00236   -0.00235   -0.00159
 36 Cu    0.01607   -0.01114    0.01964
 37 Cu   -0.00322    0.00013    0.02583
 38 Cu    0.00141    0.00491    0.04362
 39 Cu   -0.00160    0.00003    0.04508
 40 Cu   -0.00276    0.01284   -0.02994
 41 Cu    0.00944   -0.00285   -0.01670
 42 Cu    0.01126    0.01306   -0.01884
 43 Cu   -0.00618    0.00007    0.00057
 44 Cu   -0.00099    0.00268    0.00863
 45 Cu   -0.00236    0.01345    0.02761
 46 Cu    0.00160   -0.00144    0.01083
 47 Cu   -0.00581   -0.00482    0.01823
 48 H    -0.01402    0.01090    0.00779
 49 H     0.02544    0.02431   -0.00741
 50 H    -0.04419    0.10978   -0.17856
 51 H    -0.07407   -0.06439   -0.15398
 52 H    -0.07627    0.26315    1.11566
 53 H     0.09167   -0.00501   -0.02820
 54 H     0.05245    0.00416   -0.02347
 55 H    -0.08341    0.06949   -0.17857
 56 H     0.15230   -0.35509    0.03588
 57 H     0.00585   -0.02751   -0.00818
 58 H     0.00286   -0.02889   -0.00133
 59 H     0.00743   -0.00351    0.00110
 60 H     0.01396    0.00746    0.00103
 61 H     0.01870    0.03682   -0.02505
 62 H     0.00769    0.02364   -0.01554
 63 H     0.03838    0.07251   -0.07018
 64 H    -0.01863    0.03318   -0.02074
 65 O    -0.03780   -0.00037    0.03215
 66 O    -0.04416   -0.25483   -0.20720
 67 O     0.01112    0.01081    0.00309
 68 O    -0.10374    0.16467   -0.38273
 69 O    -0.02769   -0.02532    0.01271
 70 O     0.00403    0.06233    0.03164
 71 O     0.14498   -0.03212   -0.04660
 72 O    -0.06844    0.01811    0.04461

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.173249    1.502179   14.202348    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450761    3.718097   14.194223    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738141    1.499720   14.207899    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024129    3.717206   14.201086    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313140    4.473091   16.304958    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.010135    2.266042   16.364810    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737172    4.465826   16.296323    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.457641    2.257143   16.332543    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736714    5.941013   14.203978    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023580    8.173016   14.194587    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306152    5.944123   14.202002    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589121    8.176654   14.193267    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.596472    6.705080   16.293823    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.303907    8.937035   16.301532    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023765    6.704355   16.291840    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295711    1.501102   14.210378    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589726    3.719429   14.193055    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162055    4.475654   16.283781    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591113    2.248272   16.294374    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167913    5.947364   14.192959    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451957    8.172849   14.189236    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.737088    8.924637   16.285062    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449494    6.700944   16.293094    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.168866    8.930750   16.281071    ( 0.0000,  0.0000,  0.0000)
  48 H      0.266794    1.245786   20.077420    ( 0.0000,  0.0000,  0.0000)
  49 H      7.180870    2.109471   19.031871    ( 0.0000,  0.0000,  0.0000)
  50 H      5.809128    2.180247   20.772116    ( 0.0000,  0.0000,  0.0000)
  51 H      2.861606    4.107494   19.555458    ( 0.0000,  0.0000,  0.0000)
  52 H      3.883062    3.649602   18.247537    ( 0.0000,  0.0000,  0.0000)
  53 H      0.700717    3.564977   20.068127    ( 0.0000,  0.0000,  0.0000)
  54 H      0.909922    4.718717   19.032308    ( 0.0000,  0.0000,  0.0000)
  55 H      4.452395    1.342803   20.697447    ( 0.0000,  0.0000,  0.0000)
  56 H      4.291058    3.160669   19.999063    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431108    5.876342   20.820956    ( 0.0000,  0.0000,  0.0000)
  58 H      6.709102    6.586143   20.951840    ( 0.0000,  0.0000,  0.0000)
  59 H      2.815782    8.694852   20.051457    ( 0.0000,  0.0000,  0.0000)
  60 H      4.012513    8.755100   19.024434    ( 0.0000,  0.0000,  0.0000)
  61 H      0.620075    7.883477   20.421955    ( 0.0000,  0.0000,  0.0000)
  62 H      0.984790    8.509879   18.978603    ( 0.0000,  0.0000,  0.0000)
  63 H      4.698334    5.615024   20.255133    ( 0.0000,  0.0000,  0.0000)
  64 H      4.547911    7.159478   20.537372    ( 0.0000,  0.0000,  0.0000)
  65 O      7.446368    2.123007   19.992438    ( 0.0000,  0.0000,  0.0000)
  66 O      3.851915    3.951350   19.290235    ( 0.0000,  0.0000,  0.0000)
  67 O      1.104086    8.706411   19.946197    ( 0.0000,  0.0000,  0.0000)
  68 O      4.808591    2.274797   20.886968    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.004766    6.735194   21.073915    ( 0.0000,  0.0000,  0.0000)
  70 O      3.835861    8.720341   20.002581    ( 0.0000,  0.0000,  0.0000)
  71 O      1.221676    4.432817   19.935532    ( 0.0000,  0.0000,  0.0000)
  72 O      5.032700    6.336108   20.839741    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:34:41  -4.44   +inf  -266.596926    3             
iter:   2  00:35:44  -5.15  -3.49  -266.595692    3             
iter:   3  00:36:47  -5.85  -3.63  -266.594467    2             
iter:   4  00:37:50  -6.13  -3.91  -266.594313    3             
iter:   5  00:38:53  -6.19  -4.14  -266.594376    2             
iter:   6  00:39:56  -6.90  -4.24  -266.594327    2             
iter:   7  00:40:59  -6.54  -4.39  -266.594273    2             
iter:   8  00:42:02  -7.46  -4.65  -266.594254    2             

Converged after 8 iterations.

Dipole moment: (33.284320, 25.241294, -0.069284) |e|*Ang

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

Kinetic:       -620.439503
Potential:     +465.118434
External:        +0.000000
XC:            -121.947517
Entropy (-ST):   -0.551192
Local:          +10.949928
--------------------------
Free energy:   -266.869850
Extrapolated:  -266.594254

Fermi level: -2.37807

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.62077    0.22971
  0   295     -2.58855    0.22284
  0   296     -2.56111    0.21545
  0   297     -2.41620    0.14854

  1   294     -2.68467    0.23887
  1   295     -2.65733    0.23557
  1   296     -2.61784    0.22916
  1   297     -2.50001    0.19299



Forces in eV/Ang:
  0 Cu    0.00063    0.00118    0.03971
  1 Cu    0.00030   -0.00003    0.04579
  2 Cu    0.00034   -0.00149    0.03879
  3 Cu    0.00343    0.00167    0.04385
  4 Cu    0.00708    0.00456   -0.00576
  5 Cu    0.00694    0.02342   -0.01454
  6 Cu   -0.00118    0.00220   -0.01604
  7 Cu    0.00104    0.01901    0.00041
  8 Cu   -0.01671   -0.00856   -0.00938
  9 Cu   -0.00644   -0.00492   -0.00820
 10 Cu   -0.00205   -0.00037   -0.00695
 11 Cu    0.00141   -0.00433   -0.00488
 12 Cu   -0.01576   -0.01523    0.00519
 13 Cu    0.03905   -0.05909   -0.11950
 14 Cu   -0.01034    0.04290   -0.17893
 15 Cu   -0.01428   -0.02321   -0.06274
 16 Cu   -0.00105    0.00230    0.04292
 17 Cu    0.00206    0.00038    0.03595
 18 Cu   -0.00011    0.00243    0.04058
 19 Cu   -0.00060    0.00031    0.03966
 20 Cu   -0.00129   -0.00024   -0.02046
 21 Cu    0.00057    0.01386   -0.00765
 22 Cu   -0.00437    0.01701   -0.02129
 23 Cu   -0.00238    0.02198   -0.03614
 24 Cu   -0.00219    0.00294    0.00793
 25 Cu    0.00315    0.00104   -0.00308
 26 Cu   -0.00201   -0.00220    0.01219
 27 Cu   -0.00043   -0.00906    0.01402
 28 Cu    0.00513   -0.01085    0.01727
 29 Cu   -0.00777   -0.00774    0.00316
 30 Cu    0.00041    0.00116    0.04244
 31 Cu   -0.00273   -0.00057    0.03875
 32 Cu   -0.00280    0.02810    0.01484
 33 Cu    0.00034    0.00835   -0.03587
 34 Cu    0.01842   -0.01077   -0.01848
 35 Cu    0.00258   -0.00148   -0.00150
 36 Cu    0.01627   -0.01212    0.01730
 37 Cu   -0.00289    0.00017    0.02368
 38 Cu    0.00255    0.00549    0.04145
 39 Cu   -0.00039   -0.00039    0.04234
 40 Cu   -0.00170    0.01185   -0.03141
 41 Cu    0.00938   -0.00160   -0.02109
 42 Cu    0.01130    0.01408   -0.02465
 43 Cu   -0.00544    0.00030   -0.00072
 44 Cu    0.00046    0.00203    0.00939
 45 Cu   -0.00225    0.01349    0.02452
 46 Cu    0.00173   -0.00156    0.01059
 47 Cu   -0.00543   -0.00470    0.01670
 48 H    -0.01479    0.00917    0.00949
 49 H     0.02814    0.02418   -0.00819
 50 H    -0.04009    0.10966   -0.17934
 51 H    -0.06743   -0.06769   -0.16109
 52 H    -0.07496    0.26790    1.11756
 53 H     0.09029   -0.00498   -0.02763
 54 H     0.05616    0.00511   -0.02395
 55 H    -0.08471    0.06159   -0.17781
 56 H     0.15708   -0.35232    0.02991
 57 H     0.00170   -0.02043   -0.00678
 58 H    -0.00337   -0.02938   -0.00162
 59 H     0.00509   -0.00096    0.00082
 60 H     0.01201    0.00702    0.00256
 61 H     0.01905    0.03634   -0.02646
 62 H     0.00817    0.02332   -0.01353
 63 H     0.03813    0.07237   -0.07085
 64 H    -0.01894    0.03318   -0.01975
 65 O    -0.04440    0.00341    0.02795
 66 O    -0.05272   -0.26339   -0.20668
 67 O     0.00984    0.00839    0.00066
 68 O    -0.10384    0.16737   -0.37422
 69 O    -0.01412   -0.03357    0.01042
 70 O     0.01141    0.06178    0.02228
 71 O     0.14363   -0.03082   -0.04399
 72 O    -0.06818    0.01485    0.04045

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.172885    1.502040   14.202311    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450296    3.718139   14.192370    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738019    1.499823   14.207553    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024320    3.717132   14.199105    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313063    4.473194   16.303969    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.009865    2.266754   16.363836    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737085    4.465837   16.292686    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.457476    2.257932   16.331365    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736561    5.942010   14.202442    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023503    8.173693   14.194575    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305991    5.944077   14.202024    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588973    8.176224   14.193485    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.596263    6.705368   16.294124    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.303596    8.937721   16.301580    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023246    6.704889   16.290799    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295843    1.500900   14.210245    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589610    3.718988   14.192883    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162061    4.475786   16.282813    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.590846    2.248397   16.294637    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167697    5.947369   14.192886    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451679    8.173543   14.189209    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.736835    8.925639   16.285432    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449529    6.701475   16.291959    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.168653    8.931432   16.281147    ( 0.0000,  0.0000,  0.0000)
  48 H      0.269114    1.245943   20.077319    ( 0.0000,  0.0000,  0.0000)
  49 H      7.179648    2.109796   19.034399    ( 0.0000,  0.0000,  0.0000)
  50 H      5.809783    2.180245   20.772598    ( 0.0000,  0.0000,  0.0000)
  51 H      2.863044    4.105368   19.552916    ( 0.0000,  0.0000,  0.0000)
  52 H      3.881763    3.641394   18.244808    ( 0.0000,  0.0000,  0.0000)
  53 H      0.704418    3.565021   20.067232    ( 0.0000,  0.0000,  0.0000)
  54 H      0.908968    4.719874   19.032065    ( 0.0000,  0.0000,  0.0000)
  55 H      4.452756    1.342363   20.697227    ( 0.0000,  0.0000,  0.0000)
  56 H      4.291695    3.156118   19.999466    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431093    5.875464   20.821499    ( 0.0000,  0.0000,  0.0000)
  58 H      6.708291    6.584642   20.951843    ( 0.0000,  0.0000,  0.0000)
  59 H      2.815405    8.692916   20.052057    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013031    8.755658   19.025876    ( 0.0000,  0.0000,  0.0000)
  61 H      0.619479    7.883438   20.422125    ( 0.0000,  0.0000,  0.0000)
  62 H      0.984208    8.509472   18.978693    ( 0.0000,  0.0000,  0.0000)
  63 H      4.698024    5.615114   20.254897    ( 0.0000,  0.0000,  0.0000)
  64 H      4.546731    7.159573   20.536833    ( 0.0000,  0.0000,  0.0000)
  65 O      7.448235    2.123069   19.994090    ( 0.0000,  0.0000,  0.0000)
  66 O      3.852445    3.945344   19.286934    ( 0.0000,  0.0000,  0.0000)
  67 O      1.104177    8.705715   19.946361    ( 0.0000,  0.0000,  0.0000)
  68 O      4.809035    2.274504   20.886504    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.005846    6.734378   21.073673    ( 0.0000,  0.0000,  0.0000)
  70 O      3.835431    8.720526   20.003979    ( 0.0000,  0.0000,  0.0000)
  71 O      1.224014    4.433504   19.934069    ( 0.0000,  0.0000,  0.0000)
  72 O      5.030876    6.336148   20.840460    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:45:50  -4.44   +inf  -266.597498    3             
iter:   2  00:46:52  -5.43  -3.54  -266.595697    3             
iter:   3  00:47:55  -5.82  -3.80  -266.595531    3             
iter:   4  00:48:59  -6.25  -3.84  -266.595238    2             
iter:   5  00:50:02  -6.05  -4.07  -266.595243    3             
iter:   6  00:51:05  -6.65  -4.34  -266.595202    2             
iter:   7  00:52:08  -6.19  -4.33  -266.595204    2             
iter:   8  00:53:11  -7.52  -4.56  -266.595195    2             

Converged after 8 iterations.

Dipole moment: (33.411809, 25.148147, -0.068339) |e|*Ang

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

Kinetic:       -620.609226
Potential:     +465.282227
External:        +0.000000
XC:            -121.941274
Entropy (-ST):   -0.551091
Local:          +10.948623
--------------------------
Free energy:   -266.870740
Extrapolated:  -266.595195

Fermi level: -2.37606

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.61837    0.22964
  0   295     -2.58660    0.22285
  0   296     -2.55887    0.21538
  0   297     -2.41410    0.14849

  1   294     -2.68251    0.23885
  1   295     -2.65542    0.23558
  1   296     -2.61579    0.22915
  1   297     -2.49810    0.19303



Forces in eV/Ang:
  0 Cu    0.00060    0.00367    0.04524
  1 Cu    0.00312    0.00001    0.04995
  2 Cu   -0.00237    0.00075    0.04514
  3 Cu    0.00048    0.00180    0.04818
  4 Cu    0.00671    0.00085   -0.00989
  5 Cu    0.00361    0.02423   -0.01412
  6 Cu    0.00313   -0.00108   -0.01900
  7 Cu    0.00398    0.01968    0.00086
  8 Cu   -0.01778   -0.00882   -0.01336
  9 Cu   -0.00652   -0.00417   -0.00083
 10 Cu   -0.00190   -0.00044   -0.00840
 11 Cu    0.00215   -0.00298    0.00367
 12 Cu   -0.01623   -0.01259    0.01066
 13 Cu    0.03991   -0.05744   -0.11464
 14 Cu   -0.00975    0.04787   -0.16404
 15 Cu   -0.01452   -0.02181   -0.05682
 16 Cu    0.00228    0.00029    0.04627
 17 Cu    0.00211   -0.00007    0.04130
 18 Cu   -0.00024    0.00020    0.04351
 19 Cu    0.00251    0.00010    0.04424
 20 Cu    0.00192    0.00202   -0.01835
 21 Cu    0.00482    0.01447   -0.01028
 22 Cu   -0.00448    0.01645   -0.02083
 23 Cu   -0.00189    0.01892   -0.02909
 24 Cu   -0.00093    0.00104    0.00644
 25 Cu    0.00550    0.00227   -0.00272
 26 Cu   -0.00207   -0.00050    0.00888
 27 Cu   -0.00082   -0.01258    0.01676
 28 Cu    0.00583   -0.01475    0.02008
 29 Cu   -0.00602   -0.01128    0.00950
 30 Cu    0.00317    0.00332    0.04862
 31 Cu   -0.00260   -0.00026    0.04362
 32 Cu   -0.00263    0.02774    0.01550
 33 Cu   -0.00382    0.00502   -0.03889
 34 Cu    0.01940   -0.01055   -0.02164
 35 Cu    0.00234    0.00077   -0.00216
 36 Cu    0.01546   -0.00992    0.02323
 37 Cu   -0.00271    0.00425    0.02670
 38 Cu   -0.00063    0.00341    0.04482
 39 Cu   -0.00352   -0.00066    0.04702
 40 Cu   -0.00507    0.01425   -0.02946
 41 Cu    0.00917    0.00302   -0.02022
 42 Cu    0.00679    0.01460   -0.02745
 43 Cu   -0.00782    0.00159   -0.00023
 44 Cu   -0.00036    0.00042    0.00792
 45 Cu   -0.00211    0.01006    0.02667
 46 Cu    0.00101   -0.00475    0.01698
 47 Cu   -0.00579   -0.00850    0.01967
 48 H    -0.01752    0.00763    0.01173
 49 H     0.03165    0.02422   -0.00928
 50 H    -0.04006    0.10980   -0.17922
 51 H    -0.06516   -0.07094   -0.16731
 52 H    -0.07336    0.27215    1.12416
 53 H     0.08791   -0.00297   -0.02643
 54 H     0.06169    0.00489   -0.02271
 55 H    -0.08453    0.05970   -0.17538
 56 H     0.16183   -0.35179    0.02357
 57 H    -0.00493   -0.00856   -0.00427
 58 H    -0.00910   -0.02910   -0.00197
 59 H     0.00221    0.00340    0.00085
 60 H     0.00940    0.00669    0.00695
 61 H     0.01888    0.03476   -0.02723
 62 H     0.00908    0.02299   -0.01056
 63 H     0.03830    0.07269   -0.07028
 64 H    -0.01721    0.03099   -0.01711
 65 O    -0.04942    0.00775    0.01933
 66 O    -0.06194   -0.27598   -0.22112
 67 O     0.00883    0.00887   -0.00330
 68 O    -0.10389    0.16447   -0.37118
 69 O    -0.00038   -0.04664    0.00920
 70 O     0.02018    0.05886    0.00900
 71 O     0.14179   -0.03482   -0.04414
 72 O    -0.07145    0.01308    0.03503

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.172467    1.501948   14.202232    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449898    3.718249   14.190812    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737895    1.500077   14.207186    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024417    3.717122   14.197446    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.312939    4.473405   16.302875    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.009718    2.267307   16.362930    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736932    4.465820   16.289968    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.457038    2.258554   16.330107    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736378    5.942736   14.201257    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023368    8.174388   14.194591    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305852    5.944101   14.201990    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588782    8.175885   14.193798    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.596009    6.705719   16.294531    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.303247    8.938424   16.301768    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.022646    6.705328   16.289695    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295948    1.500779   14.210129    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589462    3.718578   14.192659    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162077    4.475992   16.281766    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.590515    2.248670   16.295010    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167393    5.947445   14.192770    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451410    8.174263   14.189222    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.736535    8.926774   16.285852    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449587    6.701912   16.290778    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.168357    8.932086   16.281347    ( 0.0000,  0.0000,  0.0000)
  48 H      0.271659    1.246151   20.077352    ( 0.0000,  0.0000,  0.0000)
  49 H      7.178425    2.110237   19.037248    ( 0.0000,  0.0000,  0.0000)
  50 H      5.810428    2.180487   20.772715    ( 0.0000,  0.0000,  0.0000)
  51 H      2.864827    4.102252   19.549680    ( 0.0000,  0.0000,  0.0000)
  52 H      3.880727    3.633575   18.240875    ( 0.0000,  0.0000,  0.0000)
  53 H      0.708790    3.565108   20.066149    ( 0.0000,  0.0000,  0.0000)
  54 H      0.908159    4.721278   19.031778    ( 0.0000,  0.0000,  0.0000)
  55 H      4.453166    1.341745   20.696774    ( 0.0000,  0.0000,  0.0000)
  56 H      4.292651    3.150696   19.999693    ( 0.0000,  0.0000,  0.0000)
  57 H      0.430923    5.874615   20.822188    ( 0.0000,  0.0000,  0.0000)
  58 H      6.707137    6.582809   20.951936    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814993    8.690859   20.052754    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013580    8.756357   19.027538    ( 0.0000,  0.0000,  0.0000)
  61 H      0.618826    7.883320   20.422216    ( 0.0000,  0.0000,  0.0000)
  62 H      0.983560    8.508964   18.978841    ( 0.0000,  0.0000,  0.0000)
  63 H      4.697587    5.615154   20.254330    ( 0.0000,  0.0000,  0.0000)
  64 H      4.545304    7.159559   20.536246    ( 0.0000,  0.0000,  0.0000)
  65 O      7.450005    2.123218   19.995840    ( 0.0000,  0.0000,  0.0000)
  66 O      3.852747    3.937800   19.282976    ( 0.0000,  0.0000,  0.0000)
  67 O      1.104345    8.704807   19.946435    ( 0.0000,  0.0000,  0.0000)
  68 O      4.809406    2.274190   20.886252    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.006800    6.733164   21.073203    ( 0.0000,  0.0000,  0.0000)
  70 O      3.835226    8.720950   20.005252    ( 0.0000,  0.0000,  0.0000)
  71 O      1.226693    4.434300   19.932438    ( 0.0000,  0.0000,  0.0000)
  72 O      5.028647    6.336006   20.841038    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:58:02  -4.23   +inf  -266.601566    3             
iter:   2  00:59:05  -4.96  -3.41  -266.598839    3             
iter:   3  01:00:08  -5.58  -3.52  -266.596565    2             
iter:   4  01:01:11  -5.39  -3.84  -266.595969    3             
iter:   5  01:02:14  -5.68  -4.09  -266.596093    3             
iter:   6  01:03:17  -6.40  -4.16  -266.595937    2             
iter:   7  01:04:21  -6.25  -4.37  -266.595893    2             
iter:   8  01:05:24  -7.02  -4.54  -266.595894    2             
iter:   9  01:06:27  -7.05  -4.60  -266.595897    2             
iter:  10  01:07:30  -7.66  -4.86  -266.595885    2             

Converged after 10 iterations.

Dipole moment: (33.535091, 25.045389, -0.065129) |e|*Ang

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

Kinetic:       -620.343503
Potential:     +465.057100
External:        +0.000000
XC:            -121.983596
Entropy (-ST):   -0.551015
Local:          +10.949622
--------------------------
Free energy:   -266.871392
Extrapolated:  -266.595885

Fermi level: -2.37396

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.61592    0.22958
  0   295     -2.58456    0.22287
  0   296     -2.55664    0.21535
  0   297     -2.41188    0.14842

  1   294     -2.68031    0.23884
  1   295     -2.65344    0.23560
  1   296     -2.61365    0.22915
  1   297     -2.49577    0.19293



Forces in eV/Ang:
  0 Cu    0.00060    0.00223    0.04165
  1 Cu    0.00187   -0.00104    0.04736
  2 Cu   -0.00130   -0.00053    0.04082
  3 Cu    0.00184    0.00068    0.04531
  4 Cu    0.00684    0.00247   -0.01244
  5 Cu    0.00449    0.02387   -0.01551
  6 Cu    0.00216   -0.00050   -0.02021
  7 Cu    0.00307    0.01935   -0.00054
  8 Cu   -0.01706   -0.00799   -0.01217
  9 Cu   -0.00475   -0.00295    0.00126
 10 Cu   -0.00184    0.00040   -0.00779
 11 Cu    0.00026   -0.00157    0.00615
 12 Cu   -0.01448   -0.01219    0.00933
 13 Cu    0.03874   -0.06009   -0.11404
 14 Cu   -0.01056    0.04844   -0.16468
 15 Cu   -0.01327   -0.02391   -0.05434
 16 Cu    0.00076    0.00132    0.04463
 17 Cu    0.00211    0.00133    0.03807
 18 Cu   -0.00014    0.00134    0.04187
 19 Cu    0.00120    0.00138    0.04152
 20 Cu   -0.00020    0.00113   -0.01773
 21 Cu    0.00293    0.01580   -0.01150
 22 Cu   -0.00478    0.01662   -0.01948
 23 Cu   -0.00206    0.01753   -0.02979
 24 Cu   -0.00166   -0.00161    0.00699
 25 Cu    0.00417    0.00307   -0.00437
 26 Cu   -0.00227    0.00063    0.01036
 27 Cu   -0.00015   -0.01015    0.01410
 28 Cu    0.00611   -0.01678    0.02096
 29 Cu   -0.00345   -0.00754    0.00830
 30 Cu    0.00210    0.00213    0.04453
 31 Cu   -0.00269   -0.00150    0.04092
 32 Cu   -0.00287    0.02640    0.01544
 33 Cu   -0.00330    0.00563   -0.03988
 34 Cu    0.01840   -0.00987   -0.02047
 35 Cu    0.00260    0.00307   -0.00269
 36 Cu    0.01347   -0.00915    0.02257
 37 Cu   -0.00216    0.00305    0.02552
 38 Cu    0.00080    0.00449    0.04295
 39 Cu   -0.00222    0.00067    0.04415
 40 Cu   -0.00330    0.01342   -0.02907
 41 Cu    0.00908    0.00252   -0.02156
 42 Cu    0.00858    0.01613   -0.02853
 43 Cu   -0.00607    0.00214   -0.00119
 44 Cu    0.00061   -0.00254    0.00853
 45 Cu   -0.00205    0.00791    0.02529
 46 Cu   -0.00202   -0.00152    0.01655
 47 Cu   -0.00603   -0.01031    0.02042
 48 H    -0.02693    0.01113    0.01279
 49 H     0.03431    0.02322   -0.02160
 50 H    -0.04245    0.10893   -0.17748
 51 H    -0.07430   -0.07098   -0.16928
 52 H    -0.07109    0.27354    1.13359
 53 H     0.08002   -0.00145   -0.02416
 54 H     0.06816    0.00280   -0.02055
 55 H    -0.08291    0.06230   -0.17101
 56 H     0.16541   -0.35221    0.01764
 57 H    -0.00117   -0.01632   -0.00828
 58 H    -0.00048   -0.02588   -0.00114
 59 H     0.00882    0.01063   -0.00082
 60 H     0.00894    0.00670   -0.00542
 61 H     0.01947    0.03250   -0.02778
 62 H     0.00999    0.02214   -0.01425
 63 H     0.03725    0.07003   -0.07126
 64 H    -0.01484    0.03040   -0.01498
 65 O    -0.04563    0.00168    0.02553
 66 O    -0.04887   -0.28019   -0.23316
 67 O     0.00966    0.01322    0.00085
 68 O    -0.10135    0.15333   -0.36947
 69 O    -0.01595   -0.03567    0.01307
 70 O     0.01176    0.05520    0.01619
 71 O     0.13551   -0.03508   -0.04361
 72 O    -0.06842    0.01533    0.03487

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.172009    1.501937   14.202150    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449646    3.718471   14.189738    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737772    1.500543   14.206846    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024331    3.717223   14.196323    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.312808    4.473752   16.301651    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.009702    2.267547   16.362197    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736652    4.465819   16.288389    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.456260    2.258853   16.328846    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736152    5.943044   14.200547    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023135    8.175011   14.194673    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305701    5.944235   14.201851    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588531    8.175691   14.194278    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.595716    6.706207   16.295009    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.302851    8.939070   16.302173    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.022015    6.705722   16.288520    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295972    1.500784   14.210098    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589282    3.718280   14.192374    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162041    4.476295   16.280638    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.590112    2.249080   16.295498    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167033    5.947626   14.192587    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451186    8.174910   14.189318    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.736180    8.927977   16.286302    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449587    6.702290   16.289574    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.167952    8.932625   16.281735    ( 0.0000,  0.0000,  0.0000)
  48 H      0.274173    1.246515   20.077590    ( 0.0000,  0.0000,  0.0000)
  49 H      7.177272    2.110797   19.040135    ( 0.0000,  0.0000,  0.0000)
  50 H      5.810928    2.181074   20.772361    ( 0.0000,  0.0000,  0.0000)
  51 H      2.866749    4.097975   19.545596    ( 0.0000,  0.0000,  0.0000)
  52 H      3.880231    3.626682   18.235529    ( 0.0000,  0.0000,  0.0000)
  53 H      0.713713    3.565279   20.064903    ( 0.0000,  0.0000,  0.0000)
  54 H      0.907683    4.722925   19.031514    ( 0.0000,  0.0000,  0.0000)
  55 H      4.453659    1.341038   20.696095    ( 0.0000,  0.0000,  0.0000)
  56 H      4.294069    3.144340   19.999460    ( 0.0000,  0.0000,  0.0000)
  57 H      0.430657    5.873579   20.822953    ( 0.0000,  0.0000,  0.0000)
  58 H      6.705802    6.580645   20.952166    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814733    8.688882   20.053519    ( 0.0000,  0.0000,  0.0000)
  60 H      4.014174    8.757258   19.029126    ( 0.0000,  0.0000,  0.0000)
  61 H      0.618128    7.883044   20.422181    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982865    8.508317   18.978948    ( 0.0000,  0.0000,  0.0000)
  63 H      4.696912    5.615009   20.253283    ( 0.0000,  0.0000,  0.0000)
  64 H      4.543636    7.159363   20.535656    ( 0.0000,  0.0000,  0.0000)
  65 O      7.451743    2.123311   19.997867    ( 0.0000,  0.0000,  0.0000)
  66 O      3.853212    3.928613   19.278133    ( 0.0000,  0.0000,  0.0000)
  67 O      1.104636    8.703768   19.946514    ( 0.0000,  0.0000,  0.0000)
  68 O      4.809732    2.273533   20.886384    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.008058    6.731779   21.072541    ( 0.0000,  0.0000,  0.0000)
  70 O      3.835072    8.721557   20.006576    ( 0.0000,  0.0000,  0.0000)
  71 O      1.229567    4.435196   19.930635    ( 0.0000,  0.0000,  0.0000)
  72 O      5.025995    6.335651   20.841394    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:09:12  -4.43   +inf  -266.597001    2             
iter:   2  01:10:15  -5.75  -3.77  -266.596619    2             
iter:   3  01:11:18  -5.75  -3.89  -266.596404    2             
iter:   4  01:12:21  -6.17  -4.05  -266.596535    3             
iter:   5  01:13:25  -6.43  -4.00  -266.596343    2             
iter:   6  01:14:28  -6.78  -4.32  -266.596319    2             
iter:   7  01:15:31  -6.63  -4.42  -266.596302    2             
iter:   8  01:16:34  -7.15  -4.57  -266.596301    2             
iter:   9  01:17:37  -7.55  -4.78  -266.596295    2             

Converged after 9 iterations.

Dipole moment: (33.684661, 24.945593, -0.062932) |e|*Ang

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

Kinetic:       -620.269365
Potential:     +465.009115
External:        +0.000000
XC:            -122.009544
Entropy (-ST):   -0.550956
Local:          +10.948977
--------------------------
Free energy:   -266.871773
Extrapolated:  -266.596295

Fermi level: -2.37211

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.61375    0.22952
  0   295     -2.58280    0.22289
  0   296     -2.55464    0.21530
  0   297     -2.40996    0.14838

  1   294     -2.67839    0.23883
  1   295     -2.65167    0.23561
  1   296     -2.61177    0.22914
  1   297     -2.49377    0.19286



Forces in eV/Ang:
  0 Cu    0.00070    0.00183    0.04203
  1 Cu    0.00138   -0.00072    0.04771
  2 Cu   -0.00068   -0.00102    0.04138
  3 Cu    0.00237    0.00104    0.04572
  4 Cu    0.00662    0.00238   -0.01570
  5 Cu    0.00488    0.02397   -0.01554
  6 Cu    0.00190   -0.00085   -0.02171
  7 Cu    0.00249    0.01940   -0.00063
  8 Cu   -0.01608   -0.00806   -0.01241
  9 Cu   -0.00435   -0.00387    0.00397
 10 Cu   -0.00217   -0.00094   -0.00733
 11 Cu   -0.00014   -0.00189    0.00976
 12 Cu   -0.01589   -0.01313    0.01170
 13 Cu    0.03622   -0.05880   -0.11409
 14 Cu   -0.01022    0.04926   -0.16467
 15 Cu   -0.00999   -0.02294   -0.05214
 16 Cu    0.00026    0.00193    0.04477
 17 Cu    0.00206    0.00086    0.03857
 18 Cu   -0.00010    0.00178    0.04225
 19 Cu    0.00069    0.00092    0.04193
 20 Cu   -0.00074    0.00120   -0.01723
 21 Cu    0.00265    0.01669   -0.01427
 22 Cu   -0.00495    0.01672   -0.01999
 23 Cu   -0.00192    0.01760   -0.03036
 24 Cu   -0.00235   -0.00208    0.00570
 25 Cu    0.00422    0.00363   -0.00592
 26 Cu   -0.00214    0.00293    0.00798
 27 Cu    0.00002   -0.01116    0.01238
 28 Cu    0.00621   -0.01758    0.02037
 29 Cu   -0.00245   -0.00704    0.01111
 30 Cu    0.00140    0.00160    0.04507
 31 Cu   -0.00272   -0.00108    0.04118
 32 Cu   -0.00302    0.02551    0.01630
 33 Cu   -0.00310    0.00543   -0.04125
 34 Cu    0.01774   -0.01002   -0.02080
 35 Cu    0.00290    0.00407   -0.00325
 36 Cu    0.01352   -0.00981    0.02446
 37 Cu   -0.00164    0.00284    0.02459
 38 Cu    0.00129    0.00511    0.04312
 39 Cu   -0.00164    0.00018    0.04461
 40 Cu   -0.00308    0.01358   -0.02850
 41 Cu    0.00891    0.00334   -0.02200
 42 Cu    0.00847    0.01702   -0.03134
 43 Cu   -0.00559    0.00255   -0.00246
 44 Cu    0.00147   -0.00308    0.00731
 45 Cu   -0.00208    0.00592    0.02343
 46 Cu   -0.00276   -0.00095    0.01946
 47 Cu   -0.00548   -0.01056    0.01962
 48 H    -0.03313    0.01046    0.01400
 49 H     0.03889    0.02202   -0.02439
 50 H    -0.04133    0.10471   -0.17299
 51 H    -0.07629   -0.07251   -0.17412
 52 H    -0.06852    0.26282    1.13751
 53 H     0.07071   -0.00298   -0.02244
 54 H     0.07140    0.00292   -0.02408
 55 H    -0.08217    0.05766   -0.16675
 56 H     0.16848   -0.35864    0.01246
 57 H     0.00113   -0.02260   -0.01157
 58 H     0.00417   -0.02403   -0.00162
 59 H     0.01211    0.01638   -0.00239
 60 H     0.00780    0.00651   -0.01191
 61 H     0.02069    0.03170   -0.02858
 62 H     0.01124    0.02188   -0.01519
 63 H     0.03645    0.07066   -0.07024
 64 H    -0.01555    0.03244   -0.01524
 65 O    -0.04829    0.00419    0.01741
 66 O    -0.05121   -0.26620   -0.24138
 67 O     0.00661    0.01395    0.00195
 68 O    -0.09908    0.15666   -0.37104
 69 O    -0.02267   -0.02882    0.01838
 70 O     0.01030    0.04944    0.01414
 71 O     0.13514   -0.03603   -0.03750
 72 O    -0.06461    0.00872    0.03459

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.171540    1.502003   14.202065    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449563    3.718766   14.189324    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737641    1.501189   14.206589    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024032    3.717416   14.195957    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.312609    4.474194   16.300407    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.009743    2.267455   16.361695    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736221    4.465941   16.287930    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.455192    2.258782   16.327659    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735884    5.942879   14.200356    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022768    8.175519   14.194795    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305542    5.944506   14.201556    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588215    8.175727   14.194864    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.595381    6.706795   16.295518    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.302394    8.939596   16.302804    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021389    6.706050   16.287415    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295873    1.500920   14.210172    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589072    3.718144   14.192025    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161935    4.476657   16.279524    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.589633    2.249619   16.296093    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166622    5.947936   14.192302    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451042    8.175440   14.189474    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735759    8.929140   16.286729    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449494    6.702595   16.288494    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.167446    8.932989   16.282304    ( 0.0000,  0.0000,  0.0000)
  48 H      0.276397    1.247027   20.078098    ( 0.0000,  0.0000,  0.0000)
  49 H      7.176326    2.111450   19.042955    ( 0.0000,  0.0000,  0.0000)
  50 H      5.811245    2.181966   20.771570    ( 0.0000,  0.0000,  0.0000)
  51 H      2.868713    4.092513   19.540505    ( 0.0000,  0.0000,  0.0000)
  52 H      3.880563    3.620864   18.228769    ( 0.0000,  0.0000,  0.0000)
  53 H      0.718886    3.565474   20.063534    ( 0.0000,  0.0000,  0.0000)
  54 H      0.907641    4.724845   19.031182    ( 0.0000,  0.0000,  0.0000)
  55 H      4.454240    1.340143   20.695238    ( 0.0000,  0.0000,  0.0000)
  56 H      4.296064    3.136971   19.998478    ( 0.0000,  0.0000,  0.0000)
  57 H      0.430347    5.872120   20.823707    ( 0.0000,  0.0000,  0.0000)
  58 H      6.704407    6.578157   20.952524    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814760    8.687209   20.054300    ( 0.0000,  0.0000,  0.0000)
  60 H      4.014803    8.758405   19.030418    ( 0.0000,  0.0000,  0.0000)
  61 H      0.617425    7.882579   20.421962    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982166    8.507523   18.978972    ( 0.0000,  0.0000,  0.0000)
  63 H      4.695878    5.614637   20.251706    ( 0.0000,  0.0000,  0.0000)
  64 H      4.541664    7.159001   20.535037    ( 0.0000,  0.0000,  0.0000)
  65 O      7.453351    2.123433   19.999939    ( 0.0000,  0.0000,  0.0000)
  66 O      3.853896    3.918580   19.272333    ( 0.0000,  0.0000,  0.0000)
  67 O      1.104960    8.702618   19.946634    ( 0.0000,  0.0000,  0.0000)
  68 O      4.810038    2.272629   20.886924    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.009904    6.730443   21.071827    ( 0.0000,  0.0000,  0.0000)
  70 O      3.834924    8.722162   20.007906    ( 0.0000,  0.0000,  0.0000)
  71 O      1.232625    4.436144   19.928846    ( 0.0000,  0.0000,  0.0000)
  72 O      5.022989    6.334786   20.841447    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:21:25  -4.44   +inf  -266.596911    3             
iter:   2  01:22:28  -5.62  -3.75  -266.596543    2             
iter:   3  01:23:31  -6.35  -3.81  -266.596451    2             
iter:   4  01:24:34  -5.65  -3.94  -266.596355    3             
iter:   5  01:25:37  -6.29  -4.09  -266.596206    2             
iter:   6  01:26:40  -6.60  -4.31  -266.596197    2             
iter:   7  01:27:44  -6.22  -4.44  -266.596253    2             
iter:   8  01:28:47  -7.47  -4.64  -266.596229    2             

Converged after 8 iterations.

Dipole moment: (33.878452, 24.856994, -0.062595) |e|*Ang

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

Kinetic:       -620.203184
Potential:     +464.961111
External:        +0.000000
XC:            -122.025282
Entropy (-ST):   -0.550869
Local:          +10.946561
--------------------------
Free energy:   -266.871663
Extrapolated:  -266.596229

Fermi level: -2.37151

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.61276    0.22944
  0   295     -2.58224    0.22290
  0   296     -2.55387    0.21525
  0   297     -2.40927    0.14832

  1   294     -2.67772    0.23883
  1   295     -2.65122    0.23563
  1   296     -2.61117    0.22914
  1   297     -2.49301    0.19279



Forces in eV/Ang:
  0 Cu    0.00062    0.00091    0.04213
  1 Cu    0.00130   -0.00144    0.04769
  2 Cu   -0.00082   -0.00188    0.04095
  3 Cu    0.00239    0.00031    0.04554
  4 Cu    0.00658    0.00321   -0.01599
  5 Cu    0.00451    0.02319   -0.01524
  6 Cu    0.00164   -0.00086   -0.02171
  7 Cu    0.00271    0.01863   -0.00031
  8 Cu   -0.01544   -0.00881   -0.01034
  9 Cu   -0.00515   -0.00445    0.00569
 10 Cu   -0.00263   -0.00321   -0.00474
 11 Cu    0.00029   -0.00202    0.01181
 12 Cu   -0.01587   -0.01367    0.01783
 13 Cu    0.03306   -0.05729   -0.11182
 14 Cu   -0.00952    0.04955   -0.16736
 15 Cu   -0.00589   -0.02185   -0.04742
 16 Cu    0.00045    0.00268    0.04514
 17 Cu    0.00210    0.00160    0.03847
 18 Cu   -0.00011    0.00243    0.04206
 19 Cu    0.00096    0.00192    0.04189
 20 Cu   -0.00094    0.00194   -0.01606
 21 Cu    0.00219    0.01768   -0.01371
 22 Cu   -0.00516    0.01753   -0.02035
 23 Cu   -0.00184    0.02123   -0.03133
 24 Cu   -0.00198   -0.00350    0.00668
 25 Cu    0.00369    0.00460   -0.00505
 26 Cu   -0.00197    0.00363    0.00752
 27 Cu    0.00020   -0.01188    0.01262
 28 Cu    0.00554   -0.01880    0.02298
 29 Cu   -0.00104   -0.00490    0.01701
 30 Cu    0.00162    0.00074    0.04479
 31 Cu   -0.00265   -0.00183    0.04159
 32 Cu   -0.00330    0.02376    0.01713
 33 Cu   -0.00322    0.00548   -0.04135
 34 Cu    0.01762   -0.01118   -0.01942
 35 Cu    0.00338    0.00530   -0.00163
 36 Cu    0.01201   -0.00973    0.02985
 37 Cu   -0.00110    0.00140    0.02709
 38 Cu    0.00111    0.00584    0.04322
 39 Cu   -0.00194    0.00122    0.04444
 40 Cu   -0.00326    0.01442   -0.02725
 41 Cu    0.00871    0.00324   -0.02071
 42 Cu    0.00856    0.01821   -0.03080
 43 Cu   -0.00441    0.00326   -0.00114
 44 Cu    0.00128   -0.00461    0.00829
 45 Cu   -0.00185    0.00258    0.02628
 46 Cu   -0.00410    0.00111    0.02510
 47 Cu   -0.00429   -0.01085    0.02207
 48 H    -0.03747    0.00589    0.01497
 49 H     0.04414    0.02037   -0.02640
 50 H    -0.03494    0.09743   -0.16659
 51 H    -0.07219   -0.07315   -0.17935
 52 H    -0.06576    0.24581    1.14128
 53 H     0.05976   -0.00394   -0.02100
 54 H     0.07445    0.00163   -0.02478
 55 H    -0.08057    0.05155   -0.16110
 56 H     0.16881   -0.36267    0.00825
 57 H    -0.00806   -0.00692   -0.00851
 58 H    -0.00675   -0.02399   -0.00486
 59 H     0.00625    0.02100   -0.00372
 60 H     0.00430    0.00521   -0.00592
 61 H     0.02138    0.03257   -0.02880
 62 H     0.01348    0.02328   -0.01075
 63 H     0.03395    0.06933   -0.07094
 64 H    -0.01273    0.02753   -0.01392
 65 O    -0.05292    0.01079    0.00782
 66 O    -0.05357   -0.24849   -0.24914
 67 O     0.00198    0.01329   -0.00422
 68 O    -0.10286    0.16356   -0.37824
 69 O     0.00395   -0.04476    0.01728
 70 O     0.02207    0.04528   -0.00295
 71 O     0.13580   -0.03474   -0.03603
 72 O    -0.06312    0.01233    0.03453

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.171078    1.502107   14.202055    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449609    3.719081   14.189707    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737480    1.501921   14.206549    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023536    3.717673   14.196523    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.312311    4.474689   16.299431    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.009687    2.267059   16.361557    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735635    4.466309   16.288346    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.453968    2.258328   16.326726    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735571    5.942355   14.200660    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022263    8.175818   14.195000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305362    5.944961   14.201127    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587828    8.176041   14.195541    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594996    6.707433   16.296059    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.301829    8.939888   16.303775    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020839    6.706358   16.286673    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295622    1.501143   14.210426    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588844    3.718241   14.191679    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161675    4.477054   16.278670    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.589077    2.250222   16.296905    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166191    5.948410   14.191959    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450980    8.175757   14.189735    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735266    8.930064   16.287228    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449221    6.702880   16.287819    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166868    8.933092   16.283148    ( 0.0000,  0.0000,  0.0000)
  48 H      0.278081    1.247530   20.078955    ( 0.0000,  0.0000,  0.0000)
  49 H      7.175781    2.112145   19.045645    ( 0.0000,  0.0000,  0.0000)
  50 H      5.811532    2.182960   20.770526    ( 0.0000,  0.0000,  0.0000)
  51 H      2.870844    4.085947   19.534220    ( 0.0000,  0.0000,  0.0000)
  52 H      3.882071    3.615976   18.220743    ( 0.0000,  0.0000,  0.0000)
  53 H      0.723885    3.565631   20.062086    ( 0.0000,  0.0000,  0.0000)
  54 H      0.908125    4.727035   19.030771    ( 0.0000,  0.0000,  0.0000)
  55 H      4.454970    1.338855   20.694356    ( 0.0000,  0.0000,  0.0000)
  56 H      4.298646    3.128733   19.996423    ( 0.0000,  0.0000,  0.0000)
  57 H      0.429613    5.870780   20.824591    ( 0.0000,  0.0000,  0.0000)
  58 H      6.702494    6.575280   20.952880    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814885    8.686071   20.055035    ( 0.0000,  0.0000,  0.0000)
  60 H      4.015352    8.759810   19.031631    ( 0.0000,  0.0000,  0.0000)
  61 H      0.616732    7.881945   20.421513    ( 0.0000,  0.0000,  0.0000)
  62 H      0.981554    8.506635   18.979074    ( 0.0000,  0.0000,  0.0000)
  63 H      4.694241    5.613894   20.249478    ( 0.0000,  0.0000,  0.0000)
  64 H      4.539437    7.158215   20.534424    ( 0.0000,  0.0000,  0.0000)
  65 O      7.454639    2.123850   20.001682    ( 0.0000,  0.0000,  0.0000)
  66 O      3.854910    3.908932   19.265534    ( 0.0000,  0.0000,  0.0000)
  67 O      1.105132    8.701326   19.946563    ( 0.0000,  0.0000,  0.0000)
  68 O      4.810154    2.271724   20.887667    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.011437    6.728551   21.071007    ( 0.0000,  0.0000,  0.0000)
  70 O      3.835222    8.722574   20.008595    ( 0.0000,  0.0000,  0.0000)
  71 O      1.235942    4.437166   19.927133    ( 0.0000,  0.0000,  0.0000)
  72 O      5.019616    6.333446   20.841115    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:33:35  -4.33   +inf  -266.596576    3             
iter:   2  01:34:38  -5.55  -3.69  -266.596072    3             
iter:   3  01:35:41  -6.10  -3.82  -266.595708    2             
iter:   4  01:36:44  -5.66  -3.88  -266.595588    3             
iter:   5  01:37:47  -5.76  -4.03  -266.595589    2             
iter:   6  01:38:50  -6.61  -4.27  -266.595478    2             
iter:   7  01:39:54  -5.78  -4.39  -266.595481    2             
iter:   8  01:40:57  -7.09  -4.51  -266.595422    2             
iter:   9  01:42:00  -7.40  -4.65  -266.595462    2             

Converged after 9 iterations.

Dipole moment: (34.048158, 24.800133, -0.061524) |e|*Ang

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

Kinetic:       -620.083422
Potential:     +464.856882
External:        +0.000000
XC:            -122.037219
Entropy (-ST):   -0.550829
Local:          +10.943712
--------------------------
Free energy:   -266.870876
Extrapolated:  -266.595462

Fermi level: -2.37048

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.61142    0.22939
  0   295     -2.58135    0.22293
  0   296     -2.55270    0.21521
  0   297     -2.40828    0.14835

  1   294     -2.67668    0.23882
  1   295     -2.65020    0.23563
  1   296     -2.61016    0.22915
  1   297     -2.49190    0.19276



Forces in eV/Ang:
  0 Cu    0.00072    0.00154    0.04322
  1 Cu    0.00154   -0.00082    0.04860
  2 Cu   -0.00056   -0.00122    0.04319
  3 Cu    0.00222    0.00100    0.04675
  4 Cu    0.00627    0.00313   -0.01727
  5 Cu    0.00471    0.02340   -0.01430
  6 Cu    0.00073   -0.00122   -0.02138
  7 Cu    0.00225    0.01890    0.00065
  8 Cu   -0.01556   -0.00982   -0.01081
  9 Cu   -0.00874   -0.00552    0.00226
 10 Cu   -0.00322   -0.00854   -0.00651
 11 Cu    0.00390   -0.00248    0.00886
 12 Cu   -0.01728   -0.01259    0.02032
 13 Cu    0.03089   -0.05250   -0.11177
 14 Cu   -0.00817    0.05157   -0.17195
 15 Cu   -0.00228   -0.01800   -0.04467
 16 Cu    0.00049    0.00239    0.04540
 17 Cu    0.00207    0.00065    0.04009
 18 Cu   -0.00009    0.00213    0.04324
 19 Cu    0.00071    0.00082    0.04328
 20 Cu   -0.00052    0.00316   -0.01601
 21 Cu    0.00225    0.01729   -0.01511
 22 Cu   -0.00519    0.01756   -0.02192
 23 Cu   -0.00139    0.02601   -0.03360
 24 Cu   -0.00159   -0.00203    0.00577
 25 Cu    0.00480    0.00385   -0.00291
 26 Cu   -0.00149    0.00427    0.00457
 27 Cu   -0.00037   -0.01477    0.01296
 28 Cu    0.00704   -0.01984    0.02113
 29 Cu   -0.00071   -0.00505    0.02080
 30 Cu    0.00127    0.00132    0.04683
 31 Cu   -0.00271   -0.00091    0.04191
 32 Cu   -0.00359    0.02381    0.01819
 33 Cu   -0.00246    0.00531   -0.04170
 34 Cu    0.01849   -0.01234   -0.02056
 35 Cu    0.00324    0.00485   -0.00066
 36 Cu    0.01133   -0.00820    0.03244
 37 Cu   -0.00104   -0.00027    0.02291
 38 Cu    0.00108    0.00555    0.04370
 39 Cu   -0.00165    0.00004    0.04603
 40 Cu   -0.00401    0.01573   -0.02674
 41 Cu    0.00833    0.00385   -0.01965
 42 Cu    0.00787    0.01788   -0.03241
 43 Cu   -0.00524    0.00279    0.00029
 44 Cu    0.00071   -0.00303    0.00714
 45 Cu   -0.00200   -0.00246    0.02440
 46 Cu   -0.00390    0.00167    0.02891
 47 Cu   -0.00477   -0.01113    0.01996
 48 H    -0.04458    0.00734    0.01445
 49 H     0.04447    0.01898   -0.04396
 50 H    -0.03413    0.09104   -0.15929
 51 H    -0.07108   -0.07077   -0.18353
 52 H    -0.06548    0.22870    1.14392
 53 H     0.05439    0.00456   -0.02166
 54 H     0.07889   -0.00210   -0.02081
 55 H    -0.07706    0.05317   -0.15438
 56 H     0.16496   -0.35873    0.00544
 57 H     0.00033   -0.02436   -0.01478
 58 H     0.00858   -0.02015   -0.00509
 59 H     0.01246    0.02480   -0.00609
 60 H     0.00584    0.00445   -0.02564
 61 H     0.02234    0.03224   -0.02793
 62 H     0.01410    0.02246   -0.01865
 63 H     0.03374    0.07278   -0.06735
 64 H    -0.01163    0.02599   -0.01465
 65 O    -0.04881    0.00986    0.01854
 66 O    -0.05621   -0.24906   -0.26904
 67 O     0.00045    0.01710    0.00624
 68 O    -0.10498    0.16502   -0.40170
 69 O    -0.02543   -0.02639    0.02639
 70 O     0.01133    0.04295    0.01630
 71 O     0.13800   -0.05043   -0.03854
 72 O    -0.06039    0.00720    0.03506

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.170601    1.502179   14.202096    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449577    3.719321   14.190768    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737251    1.502454   14.206682    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023036    3.717937   14.197952    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.311798    4.475248   16.298934    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.009301    2.266636   16.361867    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.734948    4.467078   16.289223    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452806    2.257670   16.326212    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735230    5.941722   14.201291    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021623    8.175922   14.195246    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305216    5.945573   14.200651    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587379    8.176685   14.196152    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594511    6.707938   16.296615    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.301191    8.939814   16.304999    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020425    6.706627   16.286577    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295239    1.501383   14.210829    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588581    3.718579   14.191394    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161176    4.477513   16.278262    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588422    2.250791   16.297756    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165686    5.949035   14.191619    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450977    8.175888   14.190046    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734674    8.930416   16.287697    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448710    6.703170   16.287819    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166186    8.932840   16.284152    ( 0.0000,  0.0000,  0.0000)
  48 H      0.278806    1.248074   20.080191    ( 0.0000,  0.0000,  0.0000)
  49 H      7.175648    2.112815   19.047456    ( 0.0000,  0.0000,  0.0000)
  50 H      5.811779    2.183746   20.769639    ( 0.0000,  0.0000,  0.0000)
  51 H      2.873283    4.078632   19.526638    ( 0.0000,  0.0000,  0.0000)
  52 H      3.885064    3.611671   18.211509    ( 0.0000,  0.0000,  0.0000)
  53 H      0.728437    3.566109   20.060528    ( 0.0000,  0.0000,  0.0000)
  54 H      0.909289    4.729391   19.030497    ( 0.0000,  0.0000,  0.0000)
  55 H      4.456063    1.337219   20.693798    ( 0.0000,  0.0000,  0.0000)
  56 H      4.301529    3.120485   19.992972    ( 0.0000,  0.0000,  0.0000)
  57 H      0.428735    5.868811   20.825386    ( 0.0000,  0.0000,  0.0000)
  58 H      6.700610    6.572108   20.953180    ( 0.0000,  0.0000,  0.0000)
  59 H      2.815379    8.685718   20.055596    ( 0.0000,  0.0000,  0.0000)
  60 H      4.015886    8.761498   19.031911    ( 0.0000,  0.0000,  0.0000)
  61 H      0.616061    7.881108   20.420828    ( 0.0000,  0.0000,  0.0000)
  62 H      0.981066    8.505614   18.978921    ( 0.0000,  0.0000,  0.0000)
  63 H      4.691766    5.612808   20.246698    ( 0.0000,  0.0000,  0.0000)
  64 H      4.536930    7.156826   20.533763    ( 0.0000,  0.0000,  0.0000)
  65 O      7.455777    2.124597   20.003504    ( 0.0000,  0.0000,  0.0000)
  66 O      3.856364    3.900570   19.257221    ( 0.0000,  0.0000,  0.0000)
  67 O      1.105036    8.700044   19.946750    ( 0.0000,  0.0000,  0.0000)
  68 O      4.809972    2.270829   20.887704    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.013967    6.726823   21.070480    ( 0.0000,  0.0000,  0.0000)
  70 O      3.835531    8.722601   20.009405    ( 0.0000,  0.0000,  0.0000)
  71 O      1.239702    4.437526   19.925383    ( 0.0000,  0.0000,  0.0000)
  72 O      5.015915    6.331252   20.840315    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:45:48  -4.26   +inf  -266.596080    3             
iter:   2  01:46:51  -5.37  -3.58  -266.595169    3             
iter:   3  01:47:54  -5.98  -3.70  -266.594534    3             
iter:   4  01:48:57  -5.65  -3.86  -266.594300    3             
iter:   5  01:50:00  -5.51  -4.02  -266.594349    2             
iter:   6  01:51:04  -6.46  -4.19  -266.594196    2             
iter:   7  01:52:07  -5.50  -4.29  -266.594294    2             
iter:   8  01:53:10  -6.93  -4.51  -266.594171    2             
iter:   9  01:54:13  -7.21  -4.59  -266.594211    2             
iter:  10  01:55:16  -6.39  -4.51  -266.594145    2             
iter:  11  01:56:20  -7.68  -4.89  -266.594148    2             

Converged after 11 iterations.

Dipole moment: (34.290611, 24.799407, -0.060337) |e|*Ang

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

Kinetic:       -620.182565
Potential:     +464.927606
External:        +0.000000
XC:            -122.005175
Entropy (-ST):   -0.550815
Local:          +10.941395
--------------------------
Free energy:   -266.869556
Extrapolated:  -266.594148

Fermi level: -2.37009

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.61078    0.22934
  0   295     -2.58121    0.22300
  0   296     -2.55229    0.21520
  0   297     -2.40800    0.14841

  1   294     -2.67627    0.23882
  1   295     -2.64971    0.23562
  1   296     -2.60984    0.22916
  1   297     -2.49126    0.19265



Forces in eV/Ang:
  0 Cu    0.00062    0.00157    0.04282
  1 Cu    0.00148   -0.00068    0.04782
  2 Cu   -0.00054   -0.00096    0.04228
  3 Cu    0.00224    0.00109    0.04580
  4 Cu    0.00639    0.00449   -0.01505
  5 Cu    0.00444    0.02378   -0.01434
  6 Cu   -0.00043   -0.00087   -0.02002
  7 Cu    0.00226    0.01944    0.00076
  8 Cu   -0.01575   -0.00922   -0.01098
  9 Cu   -0.01134   -0.00612   -0.00482
 10 Cu   -0.00365   -0.01041   -0.00908
 11 Cu    0.00614   -0.00300    0.00059
 12 Cu   -0.01552   -0.01256    0.01922
 13 Cu    0.02947   -0.04851   -0.11462
 14 Cu   -0.00791    0.04941   -0.18241
 15 Cu    0.00025   -0.01351   -0.04525
 16 Cu    0.00063    0.00198    0.04471
 17 Cu    0.00212    0.00045    0.03917
 18 Cu   -0.00009    0.00173    0.04194
 19 Cu    0.00077    0.00091    0.04233
 20 Cu   -0.00068    0.00447   -0.01627
 21 Cu    0.00142    0.01584   -0.01320
 22 Cu   -0.00538    0.01730   -0.02398
 23 Cu   -0.00119    0.03112   -0.03785
 24 Cu    0.00036   -0.00150    0.00472
 25 Cu    0.00373    0.00239   -0.00079
 26 Cu   -0.00135    0.00281    0.00254
 27 Cu   -0.00068   -0.01703    0.00847
 28 Cu    0.00736   -0.01882    0.01574
 29 Cu    0.00013   -0.00506    0.01809
 30 Cu    0.00137    0.00161    0.04599
 31 Cu   -0.00264   -0.00074    0.04181
 32 Cu   -0.00404    0.02422    0.01800
 33 Cu   -0.00199    0.00559   -0.04101
 34 Cu    0.01915   -0.01232   -0.02198
 35 Cu    0.00302    0.00381    0.00020
 36 Cu    0.00904   -0.00770    0.03107
 37 Cu   -0.00121   -0.00140    0.01636
 38 Cu    0.00098    0.00513    0.04280
 39 Cu   -0.00174    0.00019    0.04509
 40 Cu   -0.00435    0.01714   -0.02673
 41 Cu    0.00808    0.00310   -0.01881
 42 Cu    0.00820    0.01682   -0.03080
 43 Cu   -0.00406    0.00130    0.00179
 44 Cu   -0.00140   -0.00267    0.00542
 45 Cu   -0.00133   -0.00432    0.02110
 46 Cu   -0.00503    0.00123    0.02671
 47 Cu   -0.00527   -0.00951    0.01451
 48 H    -0.04817    0.00576    0.01402
 49 H     0.05213    0.01843   -0.03252
 50 H    -0.03845    0.08781   -0.15317
 51 H    -0.07460   -0.06160   -0.18698
 52 H    -0.07006    0.21314    1.14614
 53 H     0.04204    0.00094   -0.01987
 54 H     0.08269   -0.00775   -0.01562
 55 H    -0.07832    0.05369   -0.15039
 56 H     0.15899   -0.34470    0.00143
 57 H    -0.01098   -0.00080   -0.00900
 58 H    -0.00488   -0.01928   -0.00925
 59 H     0.00592    0.02580   -0.00662
 60 H     0.00032    0.00061   -0.00292
 61 H     0.02132    0.03268   -0.02472
 62 H     0.01718    0.02648   -0.00701
 63 H     0.03244    0.07139   -0.06622
 64 H    -0.00783    0.02227   -0.01404
 65 O    -0.05867    0.00800   -0.00523
 66 O    -0.04254   -0.27236   -0.30110
 67 O    -0.00144    0.01742   -0.00804
 68 O    -0.10039    0.16902   -0.42506
 69 O     0.01228   -0.05363    0.02241
 70 O     0.02278    0.04586   -0.01530
 71 O     0.14442   -0.04417   -0.04119
 72 O    -0.05853    0.01181    0.04000

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.170071    1.502208   14.202159    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449256    3.719410   14.192027    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736921    1.502616   14.206825    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022711    3.718146   14.199703    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.311102    4.475824   16.298927    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.008315    2.266579   16.362533    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.734213    4.468063   16.289797    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451964    2.257154   16.326112    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734868    5.941349   14.201850    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020952    8.175837   14.195455    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305050    5.946242   14.200230    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586866    8.177578   14.196534    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593888    6.708124   16.296907    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.300483    8.939379   16.306137    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020227    6.706865   16.287036    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294761    1.501600   14.211294    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588261    3.719095   14.191213    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.160288    4.478020   16.278256    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587642    2.251222   16.298277    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165160    5.949711   14.191350    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450907    8.175838   14.190282    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733999    8.930027   16.287920    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447842    6.703461   16.288402    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165356    8.932279   16.284964    ( 0.0000,  0.0000,  0.0000)
  48 H      0.278351    1.248594   20.081804    ( 0.0000,  0.0000,  0.0000)
  49 H      7.176212    2.113414   19.048929    ( 0.0000,  0.0000,  0.0000)
  50 H      5.811787    2.184042   20.769462    ( 0.0000,  0.0000,  0.0000)
  51 H      2.875974    4.071518   19.517924    ( 0.0000,  0.0000,  0.0000)
  52 H      3.889454    3.607466   18.201378    ( 0.0000,  0.0000,  0.0000)
  53 H      0.731995    3.566738   20.058950    ( 0.0000,  0.0000,  0.0000)
  54 H      0.911220    4.731681   19.030708    ( 0.0000,  0.0000,  0.0000)
  55 H      4.457538    1.335228   20.693904    ( 0.0000,  0.0000,  0.0000)
  56 H      4.304136    3.114038   19.987886    ( 0.0000,  0.0000,  0.0000)
  57 H      0.427140    5.867313   20.826415    ( 0.0000,  0.0000,  0.0000)
  58 H      6.698044    6.568652   20.953161    ( 0.0000,  0.0000,  0.0000)
  59 H      2.815904    8.686216   20.055929    ( 0.0000,  0.0000,  0.0000)
  60 H      4.016125    8.763307   19.032313    ( 0.0000,  0.0000,  0.0000)
  61 H      0.615312    7.880085   20.420052    ( 0.0000,  0.0000,  0.0000)
  62 H      0.980842    8.504651   18.979082    ( 0.0000,  0.0000,  0.0000)
  63 H      4.688189    5.611196   20.243448    ( 0.0000,  0.0000,  0.0000)
  64 H      4.534265    7.154581   20.533067    ( 0.0000,  0.0000,  0.0000)
  65 O      7.456393    2.125628   20.004298    ( 0.0000,  0.0000,  0.0000)
  66 O      3.859186    3.893371   19.246455    ( 0.0000,  0.0000,  0.0000)
  67 O      1.104521    8.698777   19.946538    ( 0.0000,  0.0000,  0.0000)
  68 O      4.809762    2.270033   20.886126    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.015824    6.723951   21.070091    ( 0.0000,  0.0000,  0.0000)
  70 O      3.836348    8.722276   20.008847    ( 0.0000,  0.0000,  0.0000)
  71 O      1.244335    4.437478   19.923426    ( 0.0000,  0.0000,  0.0000)
  72 O      5.011894    6.328369   20.839263    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:58:00  -4.10   +inf  -266.600514    3             
iter:   2  01:59:04  -4.61  -3.24  -266.596485    3             
iter:   3  02:00:07  -5.37  -3.36  -266.593078    3             
iter:   4  02:01:10  -5.86  -3.75  -266.592702    3             
iter:   5  02:02:13  -5.70  -3.98  -266.592460    3             
iter:   6  02:03:16  -6.53  -3.92  -266.592398    2             
iter:   7  02:04:19  -5.93  -4.11  -266.592530    3             
iter:   8  02:05:23  -7.07  -4.36  -266.592551    2             
iter:   9  02:06:26  -6.55  -4.32  -266.592434    2             
iter:  10  02:07:29  -7.61  -4.75  -266.592447    2             

Converged after 10 iterations.

Dipole moment: (34.482012, 24.860039, -0.057696) |e|*Ang

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

Kinetic:       -620.148967
Potential:     +464.903714
External:        +0.000000
XC:            -122.012145
Entropy (-ST):   -0.550749
Local:          +10.940325
--------------------------
Free energy:   -266.867822
Extrapolated:  -266.592447

Fermi level: -2.36810

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.60845    0.22928
  0   295     -2.57940    0.22304
  0   296     -2.55023    0.21518
  0   297     -2.40614    0.14849

  1   294     -2.67430    0.23882
  1   295     -2.64769    0.23561
  1   296     -2.60795    0.22918
  1   297     -2.48910    0.19258



Forces in eV/Ang:
  0 Cu    0.00062    0.00132    0.04261
  1 Cu    0.00141   -0.00058    0.04752
  2 Cu   -0.00038   -0.00114    0.04195
  3 Cu    0.00237    0.00118    0.04546
  4 Cu    0.00654    0.00587   -0.01101
  5 Cu    0.00420    0.02362   -0.01307
  6 Cu   -0.00205   -0.00048   -0.01692
  7 Cu    0.00226    0.01946    0.00233
  8 Cu   -0.01549   -0.00908   -0.00959
  9 Cu   -0.01229   -0.00626   -0.01106
 10 Cu   -0.00374   -0.01140   -0.00923
 11 Cu    0.00675   -0.00384   -0.00807
 12 Cu   -0.01432   -0.01448    0.02339
 13 Cu    0.03172   -0.04982   -0.11416
 14 Cu   -0.00863    0.04962   -0.19039
 15 Cu   -0.00011   -0.01309   -0.04283
 16 Cu    0.00054    0.00209    0.04435
 17 Cu    0.00214    0.00034    0.03858
 18 Cu   -0.00007    0.00186    0.04163
 19 Cu    0.00063    0.00087    0.04200
 20 Cu   -0.00087    0.00565   -0.01586
 21 Cu    0.00056    0.01457   -0.01047
 22 Cu   -0.00552    0.01751   -0.02478
 23 Cu   -0.00124    0.03480   -0.04032
 24 Cu    0.00266    0.00009    0.00458
 25 Cu    0.00285    0.00089    0.00172
 26 Cu   -0.00094    0.00014    0.00179
 27 Cu   -0.00076   -0.01711    0.01141
 28 Cu    0.00719   -0.01424    0.01705
 29 Cu   -0.00160   -0.00503    0.02054
 30 Cu    0.00123    0.00148    0.04567
 31 Cu   -0.00270   -0.00060    0.04156
 32 Cu   -0.00465    0.02456    0.01880
 33 Cu   -0.00119    0.00603   -0.03893
 34 Cu    0.01947   -0.01296   -0.02198
 35 Cu    0.00272    0.00156    0.00189
 36 Cu    0.00891   -0.00901    0.03416
 37 Cu   -0.00161   -0.00369    0.01803
 38 Cu    0.00107    0.00531    0.04228
 39 Cu   -0.00160    0.00015    0.04481
 40 Cu   -0.00471    0.01831   -0.02593
 41 Cu    0.00775    0.00245   -0.01752
 42 Cu    0.00848    0.01595   -0.02836
 43 Cu   -0.00284   -0.00010    0.00382
 44 Cu   -0.00387   -0.00148    0.00492
 45 Cu   -0.00087   -0.00180    0.02512
 46 Cu   -0.00372    0.00091    0.02877
 47 Cu   -0.00474   -0.00510    0.01596
 48 H    -0.04961    0.00911    0.01040
 49 H     0.04648    0.01781   -0.05903
 50 H    -0.03159    0.08918   -0.15397
 51 H    -0.04957   -0.05704   -0.20703
 52 H    -0.07468    0.19013    1.12264
 53 H     0.04418    0.00699   -0.02092
 54 H     0.08107   -0.00551   -0.02915
 55 H    -0.08320    0.05552   -0.15299
 56 H     0.16021   -0.33534   -0.01402
 57 H     0.01377   -0.04691   -0.02249
 58 H     0.02358   -0.01510   -0.00809
 59 H     0.01829    0.02403   -0.00950
 60 H     0.00707   -0.00021   -0.04406
 61 H     0.02405    0.03568   -0.02488
 62 H     0.01482    0.02378   -0.02735
 63 H     0.03752    0.07689   -0.05950
 64 H    -0.00937    0.02910   -0.01740
 65 O    -0.04988    0.00270    0.02349
 66 O    -0.07094   -0.28615   -0.24788
 67 O     0.00035    0.02217    0.02097
 68 O    -0.11007    0.17488   -0.42892
 69 O    -0.04876   -0.00101    0.03329
 70 O    -0.00432    0.04456    0.03729
 71 O     0.14627   -0.06110   -0.02425
 72 O    -0.04989   -0.00245    0.03995

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.169466    1.502170   14.202276    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448534    3.719335   14.192937    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736473    1.502300   14.206862    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022639    3.718246   14.201071    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.310234    4.476261   16.299628    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.006703    2.266979   16.363448    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733446    4.469093   16.289375    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451552    2.256957   16.326473    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734477    5.941555   14.201968    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020394    8.175647   14.195582    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304796    5.946846   14.199980    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586307    8.178542   14.196579    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593114    6.707905   16.297015    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.299697    8.938830   16.307168    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020149    6.707089   16.288114    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294239    1.501707   14.211752    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587861    3.719639   14.191199    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.159017    4.478466   16.278783    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586717    2.251354   16.298528    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164689    5.950320   14.191238    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450610    8.175677   14.190366    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733259    8.929042   16.288061    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446658    6.703745   16.289590    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164395    8.931673   16.285569    ( 0.0000,  0.0000,  0.0000)
  48 H      0.276679    1.249268   20.083627    ( 0.0000,  0.0000,  0.0000)
  49 H      7.177153    2.113922   19.048887    ( 0.0000,  0.0000,  0.0000)
  50 H      5.811908    2.183859   20.770104    ( 0.0000,  0.0000,  0.0000)
  51 H      2.880146    4.065351   19.507367    ( 0.0000,  0.0000,  0.0000)
  52 H      3.894880    3.602724   18.191036    ( 0.0000,  0.0000,  0.0000)
  53 H      0.734942    3.567802   20.057283    ( 0.0000,  0.0000,  0.0000)
  54 H      0.913788    4.734092   19.030736    ( 0.0000,  0.0000,  0.0000)
  55 H      4.459145    1.332996   20.694541    ( 0.0000,  0.0000,  0.0000)
  56 H      4.306442    3.110569   19.980572    ( 0.0000,  0.0000,  0.0000)
  57 H      0.426024    5.863986   20.827056    ( 0.0000,  0.0000,  0.0000)
  58 H      6.696127    6.565070   20.952811    ( 0.0000,  0.0000,  0.0000)
  59 H      2.817031    8.687433   20.055877    ( 0.0000,  0.0000,  0.0000)
  60 H      4.016369    8.765181   19.030840    ( 0.0000,  0.0000,  0.0000)
  61 H      0.614579    7.879068   20.419160    ( 0.0000,  0.0000,  0.0000)
  62 H      0.980743    8.503627   18.978554    ( 0.0000,  0.0000,  0.0000)
  63 H      4.683706    5.609388   20.240100    ( 0.0000,  0.0000,  0.0000)
  64 H      4.531264    7.151888   20.532128    ( 0.0000,  0.0000,  0.0000)
  65 O      7.456966    2.126753   20.005413    ( 0.0000,  0.0000,  0.0000)
  66 O      3.862076    3.887296   19.236510    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103625    8.697739   19.947400    ( 0.0000,  0.0000,  0.0000)
  68 O      4.809084    2.269646   20.882763    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.020110    6.722460   21.070421    ( 0.0000,  0.0000,  0.0000)
  70 O      3.836289    8.721513   20.009480    ( 0.0000,  0.0000,  0.0000)
  71 O      1.250251    4.436153   19.922100    ( 0.0000,  0.0000,  0.0000)
  72 O      5.007784    6.324029   20.838035    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:11:13  -4.13   +inf  -266.591385    3             
iter:   2  02:12:16  -5.39  -3.56  -266.590343    3             
iter:   3  02:13:19  -5.54  -3.73  -266.590109    3             
iter:   4  02:14:22  -5.85  -3.88  -266.590113    2             
iter:   5  02:15:25  -5.96  -3.77  -266.589812    2             
iter:   6  02:16:29  -6.31  -4.11  -266.589794    2             
iter:   7  02:17:32  -6.19  -4.30  -266.589883    2             
iter:   8  02:18:35  -7.32  -4.39  -266.589843    2             
iter:   9  02:19:38  -6.70  -4.49  -266.589804    2             
iter:  10  02:20:41  -7.29  -4.73  -266.589798    2             
iter:  11  02:21:44  -8.13  -4.92  -266.589796    2             

Converged after 11 iterations.

Dipole moment: (34.850129, 24.958610, -0.061523) |e|*Ang

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

Kinetic:       -620.331890
Potential:     +465.039914
External:        +0.000000
XC:            -121.955660
Entropy (-ST):   -0.550740
Local:          +10.933210
--------------------------
Free energy:   -266.865166
Extrapolated:  -266.589796

Fermi level: -2.37139

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.61174    0.22927
  0   295     -2.58304    0.22312
  0   296     -2.55351    0.21518
  0   297     -2.40972    0.14867

  1   294     -2.67781    0.23885
  1   295     -2.65083    0.23559
  1   296     -2.61146    0.22922
  1   297     -2.49215    0.19247



Forces in eV/Ang:
  0 Cu    0.00059    0.00134    0.04283
  1 Cu    0.00141   -0.00055    0.04791
  2 Cu   -0.00033   -0.00109    0.04194
  3 Cu    0.00245    0.00118    0.04563
  4 Cu    0.00661    0.00679   -0.00747
  5 Cu    0.00379    0.02366   -0.01250
  6 Cu   -0.00315   -0.00034   -0.01466
  7 Cu    0.00230    0.01956    0.00326
  8 Cu   -0.01424   -0.00812   -0.00738
  9 Cu   -0.01073   -0.00530   -0.01514
 10 Cu   -0.00356   -0.00988   -0.00822
 11 Cu    0.00492   -0.00401   -0.01537
 12 Cu   -0.01272   -0.01575    0.01635
 13 Cu    0.03680   -0.05257   -0.12292
 14 Cu   -0.01011    0.04981   -0.19796
 15 Cu   -0.00412   -0.01301   -0.05010
 16 Cu    0.00047    0.00198    0.04467
 17 Cu    0.00215    0.00039    0.03854
 18 Cu   -0.00002    0.00182    0.04207
 19 Cu    0.00058    0.00087    0.04210
 20 Cu   -0.00113    0.00628   -0.01603
 21 Cu    0.00001    0.01354   -0.00852
 22 Cu   -0.00566    0.01774   -0.02505
 23 Cu   -0.00135    0.03497   -0.03893
 24 Cu    0.00443    0.00181    0.00556
 25 Cu    0.00198   -0.00118    0.00499
 26 Cu   -0.00047   -0.00421    0.00352
 27 Cu   -0.00062   -0.01546    0.00626
 28 Cu    0.00759   -0.01002    0.00849
 29 Cu   -0.00447   -0.00650    0.01135
 30 Cu    0.00122    0.00156    0.04573
 31 Cu   -0.00276   -0.00067    0.04179
 32 Cu   -0.00528    0.02537    0.01867
 33 Cu   -0.00098    0.00625   -0.03753
 34 Cu    0.01901   -0.01288   -0.02144
 35 Cu    0.00258   -0.00060    0.00412
 36 Cu    0.01070   -0.01093    0.02746
 37 Cu   -0.00088   -0.00444    0.01150
 38 Cu    0.00111    0.00525    0.04248
 39 Cu   -0.00153    0.00019    0.04502
 40 Cu   -0.00517    0.01888   -0.02585
 41 Cu    0.00747    0.00229   -0.01737
 42 Cu    0.00842    0.01521   -0.02660
 43 Cu   -0.00170   -0.00212    0.00631
 44 Cu   -0.00552   -0.00005    0.00600
 45 Cu   -0.00044    0.00241    0.02052
 46 Cu   -0.00114   -0.00123    0.01916
 47 Cu   -0.00432   -0.00087    0.00912
 48 H    -0.03794   -0.00374    0.01138
 49 H     0.05687    0.01899   -0.01856
 50 H    -0.04360    0.09501   -0.15562
 51 H    -0.07867   -0.04946   -0.20031
 52 H    -0.07807    0.17825    1.11802
 53 H     0.04097   -0.01026   -0.01479
 54 H     0.09880   -0.01713    0.00752
 55 H    -0.08981    0.06539   -0.15841
 56 H     0.15974   -0.34229   -0.01629
 57 H    -0.03909    0.05650    0.00862
 58 H    -0.03660   -0.02383   -0.01612
 59 H    -0.02082    0.01797   -0.00412
 60 H    -0.00809   -0.00614    0.04558
 61 H     0.01822    0.03611   -0.01931
 62 H     0.02034    0.03472    0.02348
 63 H     0.03367    0.06086   -0.06803
 64 H     0.00600    0.00481   -0.00576
 65 O    -0.07253    0.01218   -0.02828
 66 O    -0.04883   -0.30369   -0.25536
 67 O    -0.00228    0.01286   -0.04156
 68 O    -0.08695    0.16539   -0.41974
 69 O     0.09476   -0.12251    0.00455
 70 O     0.05445    0.05404   -0.06800
 71 O     0.12588   -0.02584   -0.06992
 72 O    -0.07018    0.04813    0.04209

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.169466    1.502167   14.202308    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448476    3.719321   14.192795    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736452    1.502223   14.206832    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022666    3.718228   14.200876    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.310214    4.476217   16.299682    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.006618    2.267063   16.363400    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733438    4.469050   16.289139    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451609    2.257043   16.326481    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734469    5.941673   14.201879    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020439    8.175649   14.195572    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304764    5.946803   14.200044    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586304    8.178500   14.196523    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593087    6.707839   16.296917    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.299686    8.938867   16.307043    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020132    6.707076   16.288113    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294226    1.501682   14.211750    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587843    3.719614   14.191251    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158971    4.478433   16.278804    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586701    2.251282   16.298402    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164719    5.950277   14.191289    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450544    8.175674   14.190341    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733251    8.928988   16.287987    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446630    6.703719   16.289577    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164374    8.931727   16.285447    ( 0.0000,  0.0000,  0.0000)
  48 H      0.276576    1.249188   20.083673    ( 0.0000,  0.0000,  0.0000)
  49 H      7.177297    2.113915   19.048980    ( 0.0000,  0.0000,  0.0000)
  50 H      5.811839    2.183791   20.770309    ( 0.0000,  0.0000,  0.0000)
  51 H      2.880114    4.065720   19.507192    ( 0.0000,  0.0000,  0.0000)
  52 H      3.895019    3.602590   18.191210    ( 0.0000,  0.0000,  0.0000)
  53 H      0.734859    3.567705   20.057326    ( 0.0000,  0.0000,  0.0000)
  54 H      0.914088    4.734011   19.031098    ( 0.0000,  0.0000,  0.0000)
  55 H      4.459124    1.333048   20.694623    ( 0.0000,  0.0000,  0.0000)
  56 H      4.306360    3.111217   19.980188    ( 0.0000,  0.0000,  0.0000)
  57 H      0.425588    5.864650   20.827301    ( 0.0000,  0.0000,  0.0000)
  58 H      6.695645    6.564949   20.952659    ( 0.0000,  0.0000,  0.0000)
  59 H      2.816753    8.687495   20.055856    ( 0.0000,  0.0000,  0.0000)
  60 H      4.016212    8.765131   19.031347    ( 0.0000,  0.0000,  0.0000)
  61 H      0.614510    7.879074   20.419198    ( 0.0000,  0.0000,  0.0000)
  62 H      0.980812    8.503720   18.978931    ( 0.0000,  0.0000,  0.0000)
  63 H      4.683477    5.609176   20.239994    ( 0.0000,  0.0000,  0.0000)
  64 H      4.531341    7.151558   20.532197    ( 0.0000,  0.0000,  0.0000)
  65 O      7.456786    2.126868   20.005002    ( 0.0000,  0.0000,  0.0000)
  66 O      3.862324    3.887500   19.236745    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103516    8.697683   19.946986    ( 0.0000,  0.0000,  0.0000)
  68 O      4.809247    2.269587   20.882635    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.019173    6.721512   21.070277    ( 0.0000,  0.0000,  0.0000)
  70 O      3.836683    8.721511   20.008680    ( 0.0000,  0.0000,  0.0000)
  71 O      1.250336    4.436282   19.921743    ( 0.0000,  0.0000,  0.0000)
  72 O      5.007519    6.324299   20.838059    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:24:26  -5.60   +inf  -266.590251    3             
iter:   2  02:25:29  -6.54  -4.03  -266.590189    3             
iter:   3  02:26:32  -6.96  -4.16  -266.590083    2             
iter:   4  02:27:35  -6.59  -4.30  -266.590025    3             
iter:   5  02:28:38  -6.64  -4.43  -266.589925    2             
iter:   6  02:29:42  -7.03  -4.46  -266.589924    2             
iter:   7  02:30:45  -7.14  -4.73  -266.589968    2             
iter:   8  02:31:48  -7.31  -4.88  -266.589949    2             
iter:   9  02:32:51  -8.38  -5.09  -266.589955    2             

Converged after 9 iterations.

Dipole moment: (34.783137, 24.957354, -0.060159) |e|*Ang

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

Kinetic:       -620.301365
Potential:     +465.031046
External:        +0.000000
XC:            -121.988411
Entropy (-ST):   -0.550726
Local:          +10.944138
--------------------------
Free energy:   -266.865318
Extrapolated:  -266.589955

Fermi level: -2.37059

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.61096    0.22928
  0   295     -2.58216    0.22311
  0   296     -2.55272    0.21518
  0   297     -2.40889    0.14865

  1   294     -2.67704    0.23885
  1   295     -2.65004    0.23560
  1   296     -2.61065    0.22922
  1   297     -2.49123    0.19242



Forces in eV/Ang:
  0 Cu    0.00062    0.00121    0.04183
  1 Cu    0.00139   -0.00046    0.04723
  2 Cu   -0.00030   -0.00124    0.04092
  3 Cu    0.00251    0.00125    0.04491
  4 Cu    0.00661    0.00682   -0.00801
  5 Cu    0.00387    0.02390   -0.01292
  6 Cu   -0.00315   -0.00022   -0.01510
  7 Cu    0.00220    0.01979    0.00282
  8 Cu   -0.01409   -0.00752   -0.00776
  9 Cu   -0.01019   -0.00547   -0.01499
 10 Cu   -0.00359   -0.00890   -0.00824
 11 Cu    0.00423   -0.00421   -0.01498
 12 Cu   -0.01136   -0.01567    0.01674
 13 Cu    0.03830   -0.05418   -0.12180
 14 Cu   -0.01020    0.05057   -0.19723
 15 Cu   -0.00606   -0.01506   -0.04992
 16 Cu    0.00036    0.00205    0.04387
 17 Cu    0.00213    0.00036    0.03760
 18 Cu    0.00002    0.00190    0.04142
 19 Cu    0.00049    0.00081    0.04111
 20 Cu   -0.00126    0.00596   -0.01664
 21 Cu   -0.00003    0.01355   -0.00928
 22 Cu   -0.00569    0.01761   -0.02527
 23 Cu   -0.00150    0.03360   -0.03907
 24 Cu    0.00378    0.00211    0.00532
 25 Cu    0.00195   -0.00163    0.00391
 26 Cu   -0.00056   -0.00370    0.00330
 27 Cu   -0.00029   -0.01430    0.00904
 28 Cu    0.00811   -0.01026    0.01085
 29 Cu   -0.00416   -0.00501    0.01283
 30 Cu    0.00116    0.00145    0.04476
 31 Cu   -0.00280   -0.00062    0.04092
 32 Cu   -0.00534    0.02559    0.01826
 33 Cu   -0.00105    0.00640   -0.03778
 34 Cu    0.01861   -0.01219   -0.02168
 35 Cu    0.00257   -0.00054    0.00366
 36 Cu    0.00925   -0.01060    0.02642
 37 Cu   -0.00098   -0.00485    0.01228
 38 Cu    0.00119    0.00535    0.04166
 39 Cu   -0.00142    0.00012    0.04404
 40 Cu   -0.00513    0.01852   -0.02652
 41 Cu    0.00751    0.00217   -0.01805
 42 Cu    0.00846    0.01516   -0.02724
 43 Cu   -0.00181   -0.00257    0.00551
 44 Cu   -0.00502    0.00020    0.00598
 45 Cu   -0.00096    0.00188    0.02040
 46 Cu   -0.00199    0.00044    0.02030
 47 Cu   -0.00473   -0.00145    0.01084
 48 H    -0.04153    0.00399    0.00839
 49 H     0.04936    0.01821   -0.04095
 50 H    -0.03671    0.09373   -0.15736
 51 H    -0.07914   -0.04766   -0.19383
 52 H    -0.07947    0.18024    1.12133
 53 H     0.04635   -0.00105   -0.01759
 54 H     0.08737   -0.01009   -0.02022
 55 H    -0.08958    0.06547   -0.16020
 56 H     0.15896   -0.34407   -0.01223
 57 H    -0.00168   -0.01297   -0.01169
 58 H     0.00769   -0.01732   -0.01044
 59 H     0.00348    0.01858   -0.00708
 60 H     0.00185   -0.00413   -0.00928
 61 H     0.02228    0.03793   -0.02206
 62 H     0.01590    0.02840   -0.00961
 63 H     0.04178    0.07514   -0.05585
 64 H    -0.00477    0.02784   -0.01376
 65 O    -0.05756    0.00303    0.00032
 66 O    -0.06244   -0.30448   -0.25649
 67 O     0.00035    0.01628   -0.00163
 68 O    -0.09053    0.16401   -0.41550
 69 O     0.00103   -0.05094    0.02402
 70 O     0.01241    0.05397   -0.00134
 71 O     0.13664   -0.05220   -0.04254
 72 O    -0.06394    0.01509    0.04158

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.169469    1.502172   14.202377    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448352    3.719287   14.192477    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736402    1.502061   14.206767    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022715    3.718187   14.200442    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.310190    4.476117   16.299812    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.006448    2.267233   16.363315    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733416    4.468962   16.288633    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451707    2.257210   16.326508    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734449    5.941919   14.201682    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020531    8.175657   14.195544    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304688    5.946698   14.200175    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586296    8.178410   14.196391    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593030    6.707705   16.296731    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.299667    8.938953   16.306794    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020096    6.707065   16.288132    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294190    1.501639   14.211745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587802    3.719556   14.191363    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158845    4.478362   16.278836    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586661    2.251113   16.298126    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164784    5.950174   14.191396    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450398    8.175671   14.190283    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733225    8.928856   16.287816    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446555    6.703683   16.289563    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164323    8.931844   16.285192    ( 0.0000,  0.0000,  0.0000)
  48 H      0.276296    1.249102   20.083739    ( 0.0000,  0.0000,  0.0000)
  49 H      7.177531    2.113888   19.048913    ( 0.0000,  0.0000,  0.0000)
  50 H      5.811777    2.183607   20.770772    ( 0.0000,  0.0000,  0.0000)
  51 H      2.880039    4.066592   19.506889    ( 0.0000,  0.0000,  0.0000)
  52 H      3.895326    3.602299   18.191586    ( 0.0000,  0.0000,  0.0000)
  53 H      0.734743    3.567617   20.057387    ( 0.0000,  0.0000,  0.0000)
  54 H      0.914613    4.733932   19.031524    ( 0.0000,  0.0000,  0.0000)
  55 H      4.459086    1.333153   20.694802    ( 0.0000,  0.0000,  0.0000)
  56 H      4.306160    3.112692   19.979361    ( 0.0000,  0.0000,  0.0000)
  57 H      0.425110    5.865203   20.827581    ( 0.0000,  0.0000,  0.0000)
  58 H      6.695154    6.564762   20.952392    ( 0.0000,  0.0000,  0.0000)
  59 H      2.816450    8.687646   20.055765    ( 0.0000,  0.0000,  0.0000)
  60 H      4.015985    8.765042   19.031759    ( 0.0000,  0.0000,  0.0000)
  61 H      0.614408    7.879110   20.419247    ( 0.0000,  0.0000,  0.0000)
  62 H      0.980906    8.503840   18.979333    ( 0.0000,  0.0000,  0.0000)
  63 H      4.683069    5.608901   20.239935    ( 0.0000,  0.0000,  0.0000)
  64 H      4.531354    7.151135   20.532240    ( 0.0000,  0.0000,  0.0000)
  65 O      7.456567    2.127016   20.004422    ( 0.0000,  0.0000,  0.0000)
  66 O      3.862706    3.887974   19.237276    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103301    8.697598   19.946596    ( 0.0000,  0.0000,  0.0000)
  68 O      4.809584    2.269431   20.882430    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.018332    6.720335   21.070214    ( 0.0000,  0.0000,  0.0000)
  70 O      3.837008    8.721506   20.007753    ( 0.0000,  0.0000,  0.0000)
  71 O      1.250683    4.436201   19.921331    ( 0.0000,  0.0000,  0.0000)
  72 O      5.006999    6.324413   20.838095    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:35:58  -5.46   +inf  -266.590183    3             
iter:   2  02:37:01  -5.84  -3.83  -266.589805    3             
iter:   3  02:38:04  -6.55  -3.91  -266.589638    2             
iter:   4  02:39:07  -6.38  -4.26  -266.589527    3             
iter:   5  02:40:10  -6.69  -4.33  -266.589441    2             
iter:   6  02:41:13  -6.95  -4.41  -266.589441    2             
iter:   7  02:42:17  -7.05  -4.72  -266.589485    2             
iter:   8  02:43:20  -7.79  -4.79  -266.589489    2             

Converged after 8 iterations.

Dipole moment: (34.723831, 24.955623, -0.060975) |e|*Ang

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

Kinetic:       -620.205517
Potential:     +464.977665
External:        +0.000000
XC:            -122.033059
Entropy (-ST):   -0.550669
Local:          +10.946757
--------------------------
Free energy:   -266.864824
Extrapolated:  -266.589489

Fermi level: -2.37051

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.61089    0.22928
  0   295     -2.58194    0.22307
  0   296     -2.55262    0.21518
  0   297     -2.40875    0.14862

  1   294     -2.67697    0.23885
  1   295     -2.65001    0.23560
  1   296     -2.61054    0.22921
  1   297     -2.49121    0.19244



Forces in eV/Ang:
  0 Cu    0.00055    0.00147    0.04473
  1 Cu    0.00147   -0.00031    0.04982
  2 Cu   -0.00032   -0.00094    0.04390
  3 Cu    0.00233    0.00140    0.04757
  4 Cu    0.00637    0.00620   -0.00846
  5 Cu    0.00351    0.02395   -0.01266
  6 Cu   -0.00241   -0.00056   -0.01534
  7 Cu    0.00232    0.01974    0.00307
  8 Cu   -0.01391   -0.00765   -0.00933
  9 Cu   -0.00930   -0.00525   -0.01328
 10 Cu   -0.00345   -0.00800   -0.00801
 11 Cu    0.00364   -0.00387   -0.01241
 12 Cu   -0.01237   -0.01502    0.01946
 13 Cu    0.03854   -0.05432   -0.11819
 14 Cu   -0.00984    0.05103   -0.19016
 15 Cu   -0.00607   -0.01538   -0.04659
 16 Cu    0.00054    0.00182    0.04648
 17 Cu    0.00217    0.00016    0.04052
 18 Cu   -0.00005    0.00169    0.04382
 19 Cu    0.00055    0.00064    0.04387
 20 Cu   -0.00112    0.00581   -0.01609
 21 Cu    0.00037    0.01392   -0.00947
 22 Cu   -0.00566    0.01750   -0.02446
 23 Cu   -0.00129    0.03217   -0.03758
 24 Cu    0.00306    0.00165    0.00525
 25 Cu    0.00238   -0.00130    0.00326
 26 Cu   -0.00052   -0.00394    0.00335
 27 Cu   -0.00046   -0.01374    0.01293
 28 Cu    0.00771   -0.01152    0.01442
 29 Cu   -0.00423   -0.00584    0.01606
 30 Cu    0.00125    0.00170    0.04767
 31 Cu   -0.00270   -0.00042    0.04372
 32 Cu   -0.00515    0.02572    0.01864
 33 Cu   -0.00163    0.00601   -0.03789
 34 Cu    0.01838   -0.01197   -0.02250
 35 Cu    0.00247    0.00009    0.00266
 36 Cu    0.01025   -0.01019    0.02942
 37 Cu   -0.00119   -0.00352    0.01637
 38 Cu    0.00107    0.00507    0.04429
 39 Cu   -0.00152   -0.00003    0.04679
 40 Cu   -0.00525    0.01841   -0.02604
 41 Cu    0.00744    0.00276   -0.01794
 42 Cu    0.00802    0.01538   -0.02738
 43 Cu   -0.00259   -0.00210    0.00479
 44 Cu   -0.00425   -0.00003    0.00601
 45 Cu   -0.00110    0.00239    0.02323
 46 Cu   -0.00149    0.00000    0.02342
 47 Cu   -0.00422   -0.00295    0.01445
 48 H    -0.04559    0.01202    0.00558
 49 H     0.04212    0.01778   -0.06432
 50 H    -0.02546    0.09108   -0.15921
 51 H    -0.07541   -0.05025   -0.18991
 52 H    -0.07721    0.18299    1.12316
 53 H     0.05234    0.00676   -0.02129
 54 H     0.07608   -0.00099   -0.04860
 55 H    -0.08730    0.06373   -0.16162
 56 H     0.15814   -0.34813   -0.00901
 57 H     0.03661   -0.08736   -0.03271
 58 H     0.04726   -0.01454   -0.00528
 59 H     0.02704    0.01909   -0.01071
 60 H     0.01183   -0.00128   -0.06577
 61 H     0.02604    0.03721   -0.02494
 62 H     0.01098    0.02091   -0.04299
 63 H     0.04620    0.08524   -0.04793
 64 H    -0.01765    0.05013   -0.02294
 65 O    -0.04208   -0.00426    0.02655
 66 O    -0.07131   -0.29651   -0.27367
 67 O     0.00380    0.02175    0.03554
 68 O    -0.10150    0.16450   -0.40579
 69 O    -0.08440    0.02201    0.03987
 70 O    -0.02472    0.05011    0.05954
 71 O     0.14495   -0.07232   -0.01584
 72 O    -0.05029   -0.01557    0.04259

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.169470    1.502174   14.202380    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448343    3.719285   14.192451    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736398    1.502048   14.206761    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022717    3.718184   14.200405    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.310187    4.476109   16.299831    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.006434    2.267248   16.363319    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733414    4.468956   16.288606    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451713    2.257223   16.326520    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734447    5.941937   14.201668    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020538    8.175657   14.195541    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304681    5.946688   14.200186    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586296    8.178401   14.196377    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593024    6.707695   16.296724    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.299665    8.938960   16.306780    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020091    6.707063   16.288143    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294184    1.501637   14.211743    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587797    3.719552   14.191373    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158833    4.478356   16.278845    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586657    2.251099   16.298108    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164789    5.950164   14.191404    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450386    8.175671   14.190277    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733221    8.928844   16.287805    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446549    6.703679   16.289570    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164319    8.931853   16.285177    ( 0.0000,  0.0000,  0.0000)
  48 H      0.276254    1.249118   20.083736    ( 0.0000,  0.0000,  0.0000)
  49 H      7.177534    2.113883   19.048833    ( 0.0000,  0.0000,  0.0000)
  50 H      5.811806    2.183577   20.770819    ( 0.0000,  0.0000,  0.0000)
  51 H      2.880040    4.066679   19.506874    ( 0.0000,  0.0000,  0.0000)
  52 H      3.895365    3.602274   18.191621    ( 0.0000,  0.0000,  0.0000)
  53 H      0.734750    3.567638   20.057382    ( 0.0000,  0.0000,  0.0000)
  54 H      0.914630    4.733955   19.031468    ( 0.0000,  0.0000,  0.0000)
  55 H      4.459090    1.333156   20.694820    ( 0.0000,  0.0000,  0.0000)
  56 H      4.306138    3.112833   19.979286    ( 0.0000,  0.0000,  0.0000)
  57 H      0.425190    5.865009   20.827538    ( 0.0000,  0.0000,  0.0000)
  58 H      6.695243    6.564756   20.952383    ( 0.0000,  0.0000,  0.0000)
  59 H      2.816500    8.687664   20.055744    ( 0.0000,  0.0000,  0.0000)
  60 H      4.015994    8.765041   19.031612    ( 0.0000,  0.0000,  0.0000)
  61 H      0.614410    7.879113   20.419242    ( 0.0000,  0.0000,  0.0000)
  62 H      0.980899    8.503827   18.979260    ( 0.0000,  0.0000,  0.0000)
  63 H      4.683047    5.608915   20.239963    ( 0.0000,  0.0000,  0.0000)
  64 H      4.531310    7.151170   20.532213    ( 0.0000,  0.0000,  0.0000)
  65 O      7.456592    2.127008   20.004443    ( 0.0000,  0.0000,  0.0000)
  66 O      3.862709    3.888044   19.237286    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103289    8.697605   19.946687    ( 0.0000,  0.0000,  0.0000)
  68 O      4.809592    2.269414   20.882443    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.018545    6.720461   21.070265    ( 0.0000,  0.0000,  0.0000)
  70 O      3.836912    8.721496   20.007865    ( 0.0000,  0.0000,  0.0000)
  71 O      1.250753    4.436114   19.921387    ( 0.0000,  0.0000,  0.0000)
  72 O      5.006983    6.324306   20.838099    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:45:15  -5.32   +inf  -266.591818    2             
iter:   2  02:46:18  -5.03  -3.50  -266.591562    2             
iter:   3  02:47:22  -5.83  -3.62  -266.589462    2             
iter:   4  02:48:25  -6.68  -4.41  -266.589473    2             
iter:   5  02:49:28  -7.24  -4.71  -266.589503    2             
iter:   6  02:50:31  -8.28  -4.93  -266.589494    2             

Converged after 6 iterations.

Dipole moment: (34.738871, 24.955948, -0.059986) |e|*Ang

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

Kinetic:       -620.156352
Potential:     +464.937785
External:        +0.000000
XC:            -122.029345
Entropy (-ST):   -0.550722
Local:          +10.933779
--------------------------
Free energy:   -266.864854
Extrapolated:  -266.589494

Fermi level: -2.37045

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.61088    0.22929
  0   295     -2.58192    0.22308
  0   296     -2.55258    0.21518
  0   297     -2.40873    0.14864

  1   294     -2.67694    0.23886
  1   295     -2.64995    0.23560
  1   296     -2.61049    0.22921
  1   297     -2.49105    0.19240



Forces in eV/Ang:
  0 Cu    0.00056    0.00152    0.04206
  1 Cu    0.00151   -0.00055    0.04728
  2 Cu   -0.00040   -0.00092    0.04126
  3 Cu    0.00230    0.00115    0.04500
  4 Cu    0.00643    0.00617   -0.00939
  5 Cu    0.00351    0.02395   -0.01375
  6 Cu   -0.00258   -0.00063   -0.01639
  7 Cu    0.00236    0.01978    0.00198
  8 Cu   -0.01399   -0.00771   -0.00917
  9 Cu   -0.00923   -0.00539   -0.01321
 10 Cu   -0.00348   -0.00790   -0.00804
 11 Cu    0.00348   -0.00401   -0.01245
 12 Cu   -0.01234   -0.01551    0.01727
 13 Cu    0.03852   -0.05441   -0.12061
 14 Cu   -0.00997    0.05093   -0.19435
 15 Cu   -0.00614   -0.01535   -0.04940
 16 Cu    0.00057    0.00177    0.04394
 17 Cu    0.00215    0.00041    0.03788
 18 Cu   -0.00003    0.00160    0.04141
 19 Cu    0.00065    0.00089    0.04127
 20 Cu   -0.00117    0.00600   -0.01718
 21 Cu    0.00027    0.01386   -0.01037
 22 Cu   -0.00569    0.01751   -0.02548
 23 Cu   -0.00134    0.03221   -0.03782
 24 Cu    0.00313    0.00174    0.00501
 25 Cu    0.00219   -0.00129    0.00330
 26 Cu   -0.00058   -0.00365    0.00321
 27 Cu   -0.00042   -0.01416    0.01094
 28 Cu    0.00740   -0.01110    0.01254
 29 Cu   -0.00444   -0.00580    0.01376
 30 Cu    0.00132    0.00171    0.04505
 31 Cu   -0.00272   -0.00066    0.04103
 32 Cu   -0.00520    0.02563    0.01755
 33 Cu   -0.00153    0.00595   -0.03894
 34 Cu    0.01844   -0.01211   -0.02253
 35 Cu    0.00249   -0.00016    0.00276
 36 Cu    0.01023   -0.01066    0.02771
 37 Cu   -0.00112   -0.00326    0.01475
 38 Cu    0.00102    0.00501    0.04172
 39 Cu   -0.00160    0.00021    0.04419
 40 Cu   -0.00522    0.01858   -0.02715
 41 Cu    0.00745    0.00286   -0.01890
 42 Cu    0.00814    0.01537   -0.02829
 43 Cu   -0.00240   -0.00214    0.00467
 44 Cu   -0.00429    0.00003    0.00569
 45 Cu   -0.00095    0.00264    0.02234
 46 Cu   -0.00140   -0.00014    0.02169
 47 Cu   -0.00413   -0.00246    0.01291
 48 H    -0.04446    0.01120    0.00624
 49 H     0.04299    0.01753   -0.06036
 50 H    -0.02614    0.09089   -0.15931
 51 H    -0.07498   -0.05136   -0.18825
 52 H    -0.07687    0.18324    1.12210
 53 H     0.05139    0.00464   -0.02029
 54 H     0.07707   -0.00251   -0.04399
 55 H    -0.08687    0.06341   -0.16127
 56 H     0.15740   -0.34826   -0.00837
 57 H     0.02903   -0.07416   -0.02939
 58 H     0.03942   -0.01500   -0.00534
 59 H     0.02284    0.01831   -0.00934
 60 H     0.00944   -0.00190   -0.05578
 61 H     0.02611    0.03728   -0.02441
 62 H     0.01148    0.02162   -0.03674
 63 H     0.04547    0.08254   -0.04989
 64 H    -0.01548    0.04589   -0.02136
 65 O    -0.04287   -0.00498    0.02779
 66 O    -0.07130   -0.29469   -0.27062
 67 O     0.00336    0.02025    0.03552
 68 O    -0.10168    0.16581   -0.40514
 69 O    -0.08330    0.02036    0.03913
 70 O    -0.02455    0.04854    0.06014
 71 O     0.14309   -0.06812   -0.01263
 72 O    -0.05416   -0.01585    0.04329

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.169474    1.502177   14.202388    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448326    3.719279   14.192399    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736388    1.502023   14.206750    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022720    3.718177   14.200333    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.310181    4.476092   16.299866    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.006407    2.267276   16.363319    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733409    4.468943   16.288540    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451726    2.257249   16.326537    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734443    5.941974   14.201641    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020553    8.175657   14.195534    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304666    5.946667   14.200209    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586294    8.178383   14.196349    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593012    6.707673   16.296705    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.299659    8.938974   16.306745    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020082    6.707060   16.288159    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294173    1.501632   14.211739    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587787    3.719543   14.191391    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158808    4.478344   16.278860    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586648    2.251071   16.298067    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164799    5.950144   14.191421    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450360    8.175670   14.190264    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733215    8.928819   16.287780    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446535    6.703671   16.289580    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164311    8.931871   16.285142    ( 0.0000,  0.0000,  0.0000)
  48 H      0.276171    1.249148   20.083733    ( 0.0000,  0.0000,  0.0000)
  49 H      7.177543    2.113873   19.048681    ( 0.0000,  0.0000,  0.0000)
  50 H      5.811863    2.183517   20.770914    ( 0.0000,  0.0000,  0.0000)
  51 H      2.880043    4.066850   19.506847    ( 0.0000,  0.0000,  0.0000)
  52 H      3.895444    3.602224   18.191693    ( 0.0000,  0.0000,  0.0000)
  53 H      0.734763    3.567674   20.057374    ( 0.0000,  0.0000,  0.0000)
  54 H      0.914668    4.733996   19.031368    ( 0.0000,  0.0000,  0.0000)
  55 H      4.459098    1.333162   20.694857    ( 0.0000,  0.0000,  0.0000)
  56 H      4.306093    3.113117   19.979136    ( 0.0000,  0.0000,  0.0000)
  57 H      0.425331    5.864654   20.827463    ( 0.0000,  0.0000,  0.0000)
  58 H      6.695401    6.564740   20.952364    ( 0.0000,  0.0000,  0.0000)
  59 H      2.816588    8.687699   20.055704    ( 0.0000,  0.0000,  0.0000)
  60 H      4.016005    8.765038   19.031341    ( 0.0000,  0.0000,  0.0000)
  61 H      0.614416    7.879120   20.419234    ( 0.0000,  0.0000,  0.0000)
  62 H      0.980887    8.503802   18.979130    ( 0.0000,  0.0000,  0.0000)
  63 H      4.682998    5.608934   20.240013    ( 0.0000,  0.0000,  0.0000)
  64 H      4.531227    7.151231   20.532162    ( 0.0000,  0.0000,  0.0000)
  65 O      7.456642    2.126989   20.004492    ( 0.0000,  0.0000,  0.0000)
  66 O      3.862716    3.888189   19.237313    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103264    8.697616   19.946870    ( 0.0000,  0.0000,  0.0000)
  68 O      4.809607    2.269385   20.882470    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.018974    6.720710   21.070366    ( 0.0000,  0.0000,  0.0000)
  70 O      3.836718    8.721472   20.008093    ( 0.0000,  0.0000,  0.0000)
  71 O      1.250891    4.435951   19.921507    ( 0.0000,  0.0000,  0.0000)
  72 O      5.006941    6.324092   20.838110    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:54:16  -6.34   +inf  -266.589545    3             
iter:   2  02:55:19  -6.68  -4.21  -266.589554    2             
iter:   3  02:56:22  -7.19  -4.41  -266.589479    2             
iter:   4  02:57:26  -7.42  -4.57  -266.589485    2             

Converged after 4 iterations.

Dipole moment: (34.768809, 24.956432, -0.060086) |e|*Ang

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

Kinetic:       -620.184236
Potential:     +464.958167
External:        +0.000000
XC:            -122.016370
Entropy (-ST):   -0.550763
Local:          +10.928336
--------------------------
Free energy:   -266.864866
Extrapolated:  -266.589485

Fermi level: -2.37064

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.61110    0.22929
  0   295     -2.58216    0.22309
  0   296     -2.55276    0.21518
  0   297     -2.40894    0.14865

  1   294     -2.67715    0.23886
  1   295     -2.65015    0.23560
  1   296     -2.61069    0.22922
  1   297     -2.49129    0.19242



Forces in eV/Ang:
  0 Cu    0.00056    0.00153    0.04147
  1 Cu    0.00150   -0.00055    0.04668
  2 Cu   -0.00038   -0.00093    0.04062
  3 Cu    0.00234    0.00116    0.04440
  4 Cu    0.00644    0.00614   -0.00986
  5 Cu    0.00352    0.02399   -0.01408
  6 Cu   -0.00261   -0.00065   -0.01674
  7 Cu    0.00235    0.01983    0.00167
  8 Cu   -0.01410   -0.00782   -0.00865
  9 Cu   -0.00915   -0.00534   -0.01237
 10 Cu   -0.00343   -0.00776   -0.00746
 11 Cu    0.00348   -0.00397   -0.01144
 12 Cu   -0.01242   -0.01529    0.01672
 13 Cu    0.03878   -0.05467   -0.12105
 14 Cu   -0.00993    0.05095   -0.19320
 15 Cu   -0.00639   -0.01562   -0.04954
 16 Cu    0.00054    0.00178    0.04332
 17 Cu    0.00216    0.00040    0.03725
 18 Cu   -0.00003    0.00161    0.04073
 19 Cu    0.00062    0.00087    0.04063
 20 Cu   -0.00121    0.00596   -0.01753
 21 Cu    0.00023    0.01386   -0.01077
 22 Cu   -0.00569    0.01747   -0.02567
 23 Cu   -0.00137    0.03195   -0.03708
 24 Cu    0.00298    0.00171    0.00569
 25 Cu    0.00235   -0.00107    0.00367
 26 Cu   -0.00057   -0.00349    0.00423
 27 Cu   -0.00047   -0.01370    0.01037
 28 Cu    0.00765   -0.01140    0.01207
 29 Cu   -0.00425   -0.00579    0.01333
 30 Cu    0.00131    0.00173    0.04444
 31 Cu   -0.00273   -0.00067    0.04045
 32 Cu   -0.00521    0.02561    0.01720
 33 Cu   -0.00152    0.00595   -0.03925
 34 Cu    0.01858   -0.01217   -0.02193
 35 Cu    0.00254   -0.00010    0.00306
 36 Cu    0.01044   -0.01062    0.02673
 37 Cu   -0.00104   -0.00326    0.01447
 38 Cu    0.00106    0.00504    0.04112
 39 Cu   -0.00158    0.00019    0.04360
 40 Cu   -0.00519    0.01852   -0.02751
 41 Cu    0.00746    0.00292   -0.01927
 42 Cu    0.00818    0.01537   -0.02866
 43 Cu   -0.00252   -0.00191    0.00509
 44 Cu   -0.00409   -0.00003    0.00643
 45 Cu   -0.00102    0.00282    0.02111
 46 Cu   -0.00137    0.00002    0.02075
 47 Cu   -0.00425   -0.00270    0.01226
 48 H    -0.04282    0.00855    0.00740
 49 H     0.04551    0.01740   -0.05304
 50 H    -0.02784    0.09057   -0.15837
 51 H    -0.07509   -0.05127   -0.18765
 52 H    -0.07679    0.18353    1.12195
 53 H     0.04974   -0.00020   -0.01882
 54 H     0.08123   -0.00634   -0.03481
 55 H    -0.08708    0.06323   -0.16047
 56 H     0.15648   -0.34699   -0.00921
 57 H     0.01370   -0.04778   -0.02149
 58 H     0.02213   -0.01610   -0.00682
 59 H     0.01357    0.01820   -0.00717
 60 H     0.00498   -0.00285   -0.03577
 61 H     0.02422    0.03778   -0.02277
 62 H     0.01278    0.02406   -0.02498
 63 H     0.04266    0.07616   -0.05435
 64 H    -0.01126    0.03727   -0.01815
 65 O    -0.04298   -0.00538    0.02526
 66 O    -0.06550   -0.29830   -0.26708
 67 O     0.00165    0.01824    0.03060
 68 O    -0.09868    0.16030   -0.39922
 69 O    -0.07264    0.00877    0.03647
 70 O    -0.02075    0.04866    0.05189
 71 O     0.14297   -0.06444   -0.01632
 72 O    -0.05821   -0.01011    0.04406

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.169479    1.502182   14.202402    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448299    3.719271   14.192320    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736372    1.501984   14.206734    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022724    3.718167   14.200221    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.310172    4.476065   16.299914    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.006365    2.267318   16.363313    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733402    4.468925   16.288432    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451744    2.257289   16.326559    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734437    5.942033   14.201601    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020575    8.175658   14.195524    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304643    5.946635   14.200246    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586291    8.178356   14.196309    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592993    6.707639   16.296670    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.299649    8.938995   16.306687    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020068    6.707054   16.288179    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294155    1.501624   14.211734    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587772    3.719528   14.191422    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158770    4.478323   16.278877    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586634    2.251028   16.297998    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164815    5.950113   14.191449    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450319    8.175668   14.190246    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733203    8.928782   16.287735    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446514    6.703659   16.289591    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164297    8.931900   16.285083    ( 0.0000,  0.0000,  0.0000)
  48 H      0.276047    1.249188   20.083732    ( 0.0000,  0.0000,  0.0000)
  49 H      7.177565    2.113856   19.048467    ( 0.0000,  0.0000,  0.0000)
  50 H      5.811946    2.183420   20.771065    ( 0.0000,  0.0000,  0.0000)
  51 H      2.880046    4.067119   19.506807    ( 0.0000,  0.0000,  0.0000)
  52 H      3.895569    3.602149   18.191819    ( 0.0000,  0.0000,  0.0000)
  53 H      0.734777    3.567711   20.057368    ( 0.0000,  0.0000,  0.0000)
  54 H      0.914747    4.734045   19.031251    ( 0.0000,  0.0000,  0.0000)
  55 H      4.459110    1.333170   20.694917    ( 0.0000,  0.0000,  0.0000)
  56 H      4.306019    3.113562   19.978898    ( 0.0000,  0.0000,  0.0000)
  57 H      0.425489    5.864203   20.827375    ( 0.0000,  0.0000,  0.0000)
  58 H      6.695579    6.564711   20.952329    ( 0.0000,  0.0000,  0.0000)
  59 H      2.816690    8.687754   20.055651    ( 0.0000,  0.0000,  0.0000)
  60 H      4.016004    8.765029   19.030994    ( 0.0000,  0.0000,  0.0000)
  61 H      0.614418    7.879133   20.419228    ( 0.0000,  0.0000,  0.0000)
  62 H      0.980872    8.503772   18.978974    ( 0.0000,  0.0000,  0.0000)
  63 H      4.682911    5.608937   20.240072    ( 0.0000,  0.0000,  0.0000)
  64 H      4.531116    7.151288   20.532095    ( 0.0000,  0.0000,  0.0000)
  65 O      7.456720    2.126956   20.004567    ( 0.0000,  0.0000,  0.0000)
  66 O      3.862744    3.888404   19.237366    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103217    8.697624   19.947141    ( 0.0000,  0.0000,  0.0000)
  68 O      4.809639    2.269322   20.882530    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.019612    6.721061   21.070515    ( 0.0000,  0.0000,  0.0000)
  70 O      3.836424    8.721432   20.008429    ( 0.0000,  0.0000,  0.0000)
  71 O      1.251107    4.435713   19.921688    ( 0.0000,  0.0000,  0.0000)
  72 O      5.006852    6.323777   20.838132    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:03:17  -5.89   +inf  -266.589654    3             
iter:   2  03:04:20  -6.42  -4.11  -266.589493    3             
iter:   3  03:05:23  -6.98  -4.28  -266.589387    2             
iter:   4  03:06:26  -7.28  -4.61  -266.589376    2             
iter:   5  03:07:29  -7.52  -4.80  -266.589379    2             

Converged after 5 iterations.

Dipole moment: (34.816615, 24.956285, -0.062608) |e|*Ang

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

Kinetic:       -620.111413
Potential:     +464.879085
External:        +0.000000
XC:            -122.013531
Entropy (-ST):   -0.550723
Local:          +10.931842
--------------------------
Free energy:   -266.864740
Extrapolated:  -266.589379

Fermi level: -2.37205

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.61250    0.22929
  0   295     -2.58356    0.22309
  0   296     -2.55416    0.21517
  0   297     -2.41033    0.14864

  1   294     -2.67853    0.23885
  1   295     -2.65153    0.23560
  1   296     -2.61208    0.22921
  1   297     -2.49276    0.19245



Forces in eV/Ang:
  0 Cu    0.00055    0.00160    0.04388
  1 Cu    0.00155   -0.00054    0.04906
  2 Cu   -0.00044   -0.00087    0.04316
  3 Cu    0.00224    0.00117    0.04682
  4 Cu    0.00632    0.00597   -0.00919
  5 Cu    0.00339    0.02398   -0.01338
  6 Cu   -0.00222   -0.00066   -0.01612
  7 Cu    0.00242    0.01974    0.00236
  8 Cu   -0.01393   -0.00784   -0.01019
  9 Cu   -0.00900   -0.00516   -0.01315
 10 Cu   -0.00344   -0.00766   -0.00842
 11 Cu    0.00327   -0.00377   -0.01214
 12 Cu   -0.01248   -0.01518    0.01608
 13 Cu    0.03850   -0.05528   -0.12112
 14 Cu   -0.01030    0.05124   -0.19479
 15 Cu   -0.00616   -0.01594   -0.04994
 16 Cu    0.00067    0.00176    0.04578
 17 Cu    0.00218    0.00034    0.03985
 18 Cu   -0.00006    0.00157    0.04309
 19 Cu    0.00071    0.00086    0.04309
 20 Cu   -0.00105    0.00572   -0.01658
 21 Cu    0.00055    0.01409   -0.00998
 22 Cu   -0.00568    0.01755   -0.02467
 23 Cu   -0.00136    0.03172   -0.03785
 24 Cu    0.00282    0.00153    0.00458
 25 Cu    0.00247   -0.00099    0.00224
 26 Cu   -0.00058   -0.00384    0.00303
 27 Cu    0.00001   -0.01337    0.01130
 28 Cu    0.00729   -0.01177    0.01316
 29 Cu   -0.00464   -0.00531    0.01323
 30 Cu    0.00138    0.00176    0.04695
 31 Cu   -0.00269   -0.00063    0.04293
 32 Cu   -0.00517    0.02569    0.01795
 33 Cu   -0.00183    0.00594   -0.03859
 34 Cu    0.01840   -0.01217   -0.02340
 35 Cu    0.00259    0.00024    0.00139
 36 Cu    0.01082   -0.01018    0.02777
 37 Cu   -0.00103   -0.00325    0.01531
 38 Cu    0.00095    0.00501    0.04358
 39 Cu   -0.00168    0.00018    0.04599
 40 Cu   -0.00537    0.01830   -0.02663
 41 Cu    0.00746    0.00298   -0.01849
 42 Cu    0.00785    0.01551   -0.02790
 43 Cu   -0.00270   -0.00188    0.00373
 44 Cu   -0.00393   -0.00014    0.00547
 45 Cu   -0.00095    0.00269    0.02377
 46 Cu   -0.00146    0.00025    0.02164
 47 Cu   -0.00399   -0.00342    0.01417
 48 H    -0.03974    0.00358    0.00797
 49 H     0.04846    0.01775   -0.04022
 50 H    -0.03080    0.09075   -0.15853
 51 H    -0.07638   -0.05216   -0.18632
 52 H    -0.07726    0.18416    1.12167
 53 H     0.04669   -0.00541   -0.01760
 54 H     0.08657   -0.01036   -0.01925
 55 H    -0.08709    0.06243   -0.16075
 56 H     0.15709   -0.34987   -0.00626
 57 H    -0.00647   -0.00685   -0.00973
 58 H    -0.00152   -0.02065   -0.01000
 59 H    -0.00036    0.01711   -0.00636
 60 H     0.00017   -0.00437   -0.00433
 61 H     0.02222    0.03595   -0.02187
 62 H     0.01509    0.02746   -0.00650
 63 H     0.03884    0.06907   -0.06090
 64 H    -0.00488    0.02601   -0.01333
 65 O    -0.05487    0.00364    0.00355
 66 O    -0.06904   -0.29390   -0.27363
 67 O     0.00128    0.01584   -0.00299
 68 O    -0.09577    0.16719   -0.40627
 69 O     0.00805   -0.05119    0.02111
 70 O     0.01514    0.05063   -0.00126
 71 O     0.13564   -0.04326   -0.04090
 72 O    -0.06395    0.02205    0.04551

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.169479    1.502182   14.202402    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448297    3.719270   14.192314    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736371    1.501981   14.206732    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022724    3.718166   14.200213    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.310171    4.476063   16.299917    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.006362    2.267320   16.363312    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733401    4.468924   16.288423    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451746    2.257292   16.326560    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734437    5.942037   14.201598    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020576    8.175658   14.195523    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304642    5.946633   14.200248    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586291    8.178354   14.196305    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592991    6.707637   16.296667    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.299648    8.938997   16.306683    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020066    6.707054   16.288180    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294154    1.501624   14.211733    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587771    3.719527   14.191424    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158767    4.478322   16.278878    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586633    2.251025   16.297993    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164816    5.950111   14.191451    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450316    8.175668   14.190244    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733203    8.928779   16.287733    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446512    6.703658   16.289591    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164296    8.931902   16.285079    ( 0.0000,  0.0000,  0.0000)
  48 H      0.276040    1.249187   20.083733    ( 0.0000,  0.0000,  0.0000)
  49 H      7.177570    2.113854   19.048461    ( 0.0000,  0.0000,  0.0000)
  50 H      5.811950    2.183413   20.771077    ( 0.0000,  0.0000,  0.0000)
  51 H      2.880046    4.067139   19.506805    ( 0.0000,  0.0000,  0.0000)
  52 H      3.895578    3.602144   18.191827    ( 0.0000,  0.0000,  0.0000)
  53 H      0.734775    3.567708   20.057369    ( 0.0000,  0.0000,  0.0000)
  54 H      0.914758    4.734045   19.031256    ( 0.0000,  0.0000,  0.0000)
  55 H      4.459111    1.333171   20.694922    ( 0.0000,  0.0000,  0.0000)
  56 H      4.306014    3.113595   19.978881    ( 0.0000,  0.0000,  0.0000)
  57 H      0.425482    5.864205   20.827379    ( 0.0000,  0.0000,  0.0000)
  58 H      6.695570    6.564706   20.952324    ( 0.0000,  0.0000,  0.0000)
  59 H      2.816686    8.687757   20.055648    ( 0.0000,  0.0000,  0.0000)
  60 H      4.015999    8.765027   19.030995    ( 0.0000,  0.0000,  0.0000)
  61 H      0.614417    7.879133   20.419229    ( 0.0000,  0.0000,  0.0000)
  62 H      0.980873    8.503773   18.978979    ( 0.0000,  0.0000,  0.0000)
  63 H      4.682901    5.608930   20.240070    ( 0.0000,  0.0000,  0.0000)
  64 H      4.531113    7.151281   20.532095    ( 0.0000,  0.0000,  0.0000)
  65 O      7.456719    2.126959   20.004560    ( 0.0000,  0.0000,  0.0000)
  66 O      3.862746    3.888422   19.237368    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103213    8.697622   19.947140    ( 0.0000,  0.0000,  0.0000)
  68 O      4.809644    2.269319   20.882532    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.019608    6.721046   21.070515    ( 0.0000,  0.0000,  0.0000)
  70 O      3.836425    8.721430   20.008420    ( 0.0000,  0.0000,  0.0000)
  71 O      1.251118    4.435710   19.921685    ( 0.0000,  0.0000,  0.0000)
  72 O      5.006840    6.323777   20.838136    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:12:34  -6.23   +inf  -266.589470    3             
iter:   2  03:13:37  -6.27  -4.13  -266.589531    2             
iter:   3  03:14:40  -7.02  -4.22  -266.589369    2             
iter:   4  03:15:43  -7.43  -4.89  -266.589371    2             

Converged after 4 iterations.

Dipole moment: (34.816919, 24.956334, -0.062463) |e|*Ang

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

Kinetic:       -620.283278
Potential:     +465.029209
External:        +0.000000
XC:            -121.998375
Entropy (-ST):   -0.550717
Local:          +10.938431
--------------------------
Free energy:   -266.864730
Extrapolated:  -266.589371

Fermi level: -2.37251

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.61296    0.22929
  0   295     -2.58403    0.22309
  0   296     -2.55462    0.21517
  0   297     -2.41080    0.14864

  1   294     -2.67901    0.23886
  1   295     -2.65200    0.23560
  1   296     -2.61256    0.22922
  1   297     -2.49306    0.19237



Forces in eV/Ang:
  0 Cu    0.00056    0.00147    0.04159
  1 Cu    0.00147   -0.00059    0.04683
  2 Cu   -0.00038   -0.00099    0.04070
  3 Cu    0.00237    0.00111    0.04451
  4 Cu    0.00639    0.00605   -0.00926
  5 Cu    0.00350    0.02388   -0.01331
  6 Cu   -0.00252   -0.00078   -0.01602
  7 Cu    0.00233    0.01970    0.00241
  8 Cu   -0.01411   -0.00771   -0.00898
  9 Cu   -0.00906   -0.00533   -0.01224
 10 Cu   -0.00345   -0.00763   -0.00759
 11 Cu    0.00333   -0.00395   -0.01122
 12 Cu   -0.01293   -0.01566    0.01427
 13 Cu    0.03866   -0.05396   -0.12347
 14 Cu   -0.00971    0.05072   -0.19541
 15 Cu   -0.00631   -0.01503   -0.05225
 16 Cu    0.00047    0.00181    0.04343
 17 Cu    0.00216    0.00053    0.03731
 18 Cu   -0.00001    0.00166    0.04097
 19 Cu    0.00060    0.00093    0.04077
 20 Cu   -0.00127    0.00590   -0.01670
 21 Cu    0.00017    0.01407   -0.01014
 22 Cu   -0.00570    0.01757   -0.02472
 23 Cu   -0.00133    0.03179   -0.03714
 24 Cu    0.00292    0.00161    0.00536
 25 Cu    0.00228   -0.00117    0.00358
 26 Cu   -0.00062   -0.00357    0.00389
 27 Cu   -0.00075   -0.01395    0.00740
 28 Cu    0.00757   -0.01127    0.00892
 29 Cu   -0.00428   -0.00644    0.01037
 30 Cu    0.00130    0.00167    0.04450
 31 Cu   -0.00274   -0.00076    0.04052
 32 Cu   -0.00520    0.02562    0.01813
 33 Cu   -0.00160    0.00583   -0.03845
 34 Cu    0.01851   -0.01204   -0.02221
 35 Cu    0.00249   -0.00013    0.00302
 36 Cu    0.01058   -0.01104    0.02483
 37 Cu   -0.00120   -0.00281    0.01199
 38 Cu    0.00110    0.00509    0.04122
 39 Cu   -0.00155    0.00027    0.04374
 40 Cu   -0.00514    0.01848   -0.02671
 41 Cu    0.00744    0.00293   -0.01854
 42 Cu    0.00823    0.01554   -0.02800
 43 Cu   -0.00259   -0.00202    0.00483
 44 Cu   -0.00405   -0.00004    0.00608
 45 Cu   -0.00087    0.00306    0.01874
 46 Cu   -0.00121   -0.00062    0.01778
 47 Cu   -0.00443   -0.00251    0.00935
 48 H    -0.03913    0.00333    0.00770
 49 H     0.04825    0.01807   -0.03970
 50 H    -0.03057    0.09112   -0.15915
 51 H    -0.07583   -0.05330   -0.18667
 52 H    -0.07754    0.18483    1.12203
 53 H     0.04684   -0.00561   -0.01809
 54 H     0.08643   -0.01036   -0.01922
 55 H    -0.08741    0.06196   -0.16118
 56 H     0.15710   -0.35066   -0.00578
 57 H    -0.00592   -0.00620   -0.00934
 58 H    -0.00180   -0.02124   -0.01014
 59 H    -0.00082    0.01704   -0.00667
 60 H     0.00086   -0.00419   -0.00382
 61 H     0.02176    0.03555   -0.02191
 62 H     0.01508    0.02775   -0.00656
 63 H     0.03905    0.06921   -0.06132
 64 H    -0.00473    0.02630   -0.01312
 65 O    -0.05642    0.00580   -0.00017
 66 O    -0.07153   -0.29118   -0.27767
 67 O     0.00195    0.01766   -0.00814
 68 O    -0.09616    0.17003   -0.40801
 69 O     0.02246   -0.06095    0.01922
 70 O     0.02155    0.05246   -0.01061
 71 O     0.13465   -0.04254   -0.04663
 72 O    -0.06182    0.02804    0.04582

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.169480    1.502183   14.202404    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448293    3.719269   14.192303    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736368    1.501975   14.206730    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022724    3.718165   14.200197    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.310170    4.476059   16.299921    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.006356    2.267326   16.363309    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733400    4.468921   16.288406    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451748    2.257298   16.326560    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734436    5.942045   14.201593    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020580    8.175658   14.195521    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304638    5.946628   14.200253    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586291    8.178349   14.196299    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592989    6.707632   16.296659    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.299647    8.939000   16.306672    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020064    6.707053   16.288180    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294151    1.501623   14.211732    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587769    3.719525   14.191428    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158762    4.478319   16.278879    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586631    2.251019   16.297980    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164818    5.950106   14.191454    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450310    8.175668   14.190241    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733201    8.928774   16.287724    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446509    6.703656   16.289590    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164294    8.931906   16.285068    ( 0.0000,  0.0000,  0.0000)
  48 H      0.276027    1.249186   20.083734    ( 0.0000,  0.0000,  0.0000)
  49 H      7.177578    2.113852   19.048448    ( 0.0000,  0.0000,  0.0000)
  50 H      5.811959    2.183398   20.771101    ( 0.0000,  0.0000,  0.0000)
  51 H      2.880045    4.067178   19.506802    ( 0.0000,  0.0000,  0.0000)
  52 H      3.895597    3.602133   18.191844    ( 0.0000,  0.0000,  0.0000)
  53 H      0.734772    3.567703   20.057370    ( 0.0000,  0.0000,  0.0000)
  54 H      0.914781    4.734044   19.031266    ( 0.0000,  0.0000,  0.0000)
  55 H      4.459113    1.333170   20.694932    ( 0.0000,  0.0000,  0.0000)
  56 H      4.306003    3.113660   19.978848    ( 0.0000,  0.0000,  0.0000)
  57 H      0.425469    5.864209   20.827387    ( 0.0000,  0.0000,  0.0000)
  58 H      6.695554    6.564695   20.952314    ( 0.0000,  0.0000,  0.0000)
  59 H      2.816677    8.687764   20.055643    ( 0.0000,  0.0000,  0.0000)
  60 H      4.015989    8.765023   19.030997    ( 0.0000,  0.0000,  0.0000)
  61 H      0.614413    7.879133   20.419231    ( 0.0000,  0.0000,  0.0000)
  62 H      0.980875    8.503775   18.978988    ( 0.0000,  0.0000,  0.0000)
  63 H      4.682880    5.608915   20.240065    ( 0.0000,  0.0000,  0.0000)
  64 H      4.531108    7.151267   20.532094    ( 0.0000,  0.0000,  0.0000)
  65 O      7.456717    2.126965   20.004544    ( 0.0000,  0.0000,  0.0000)
  66 O      3.862748    3.888460   19.237368    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103205    8.697620   19.947133    ( 0.0000,  0.0000,  0.0000)
  68 O      4.809654    2.269316   20.882537    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.019589    6.721011   21.070516    ( 0.0000,  0.0000,  0.0000)
  70 O      3.836431    8.721427   20.008395    ( 0.0000,  0.0000,  0.0000)
  71 O      1.251141    4.435705   19.921676    ( 0.0000,  0.0000,  0.0000)
  72 O      5.006816    6.323779   20.838143    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:19:45  -6.53   +inf  -266.589430    2             
iter:   2  03:20:48  -6.72  -4.34  -266.589339    2             
iter:   3  03:21:51  -7.41  -4.43  -266.589341    2             

Converged after 3 iterations.

Dipole moment: (34.815485, 24.956557, -0.063353) |e|*Ang

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

Kinetic:       -619.970728
Potential:     +464.748145
External:        +0.000000
XC:            -122.030232
Entropy (-ST):   -0.550746
Local:          +10.938847
--------------------------
Free energy:   -266.864714
Extrapolated:  -266.589341

Fermi level: -2.37249

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.61293    0.22929
  0   295     -2.58396    0.22308
  0   296     -2.55458    0.21517
  0   297     -2.41080    0.14865

  1   294     -2.67901    0.23886
  1   295     -2.65204    0.23561
  1   296     -2.61253    0.22921
  1   297     -2.49318    0.19244



Forces in eV/Ang:
  0 Cu    0.00055    0.00173    0.04466
  1 Cu    0.00162   -0.00044    0.04985
  2 Cu   -0.00048   -0.00073    0.04391
  3 Cu    0.00217    0.00128    0.04756
  4 Cu    0.00634    0.00604   -0.01001
  5 Cu    0.00338    0.02426   -0.01437
  6 Cu   -0.00215   -0.00047   -0.01700
  7 Cu    0.00246    0.02001    0.00143
  8 Cu   -0.01384   -0.00763   -0.01026
  9 Cu   -0.00898   -0.00511   -0.01348
 10 Cu   -0.00341   -0.00749   -0.00838
 11 Cu    0.00321   -0.00380   -0.01268
 12 Cu   -0.01209   -0.01500    0.01791
 13 Cu    0.03855   -0.05608   -0.11935
 14 Cu   -0.01063    0.05172   -0.19311
 15 Cu   -0.00638   -0.01664   -0.04795
 16 Cu    0.00081    0.00165    0.04666
 17 Cu    0.00217    0.00013    0.04077
 18 Cu   -0.00008    0.00143    0.04388
 19 Cu    0.00080    0.00074    0.04394
 20 Cu   -0.00097    0.00554   -0.01752
 21 Cu    0.00074    0.01385   -0.01079
 22 Cu   -0.00572    0.01729   -0.02548
 23 Cu   -0.00142    0.03151   -0.03799
 24 Cu    0.00275    0.00157    0.00469
 25 Cu    0.00257   -0.00129    0.00199
 26 Cu   -0.00059   -0.00395    0.00303
 27 Cu    0.00025   -0.01302    0.01352
 28 Cu    0.00725   -0.01195    0.01553
 29 Cu   -0.00470   -0.00467    0.01557
 30 Cu    0.00141    0.00190    0.04778
 31 Cu   -0.00268   -0.00045    0.04366
 32 Cu   -0.00521    0.02593    0.01688
 33 Cu   -0.00192    0.00613   -0.03952
 34 Cu    0.01823   -0.01202   -0.02353
 35 Cu    0.00258    0.00039    0.00100
 36 Cu    0.01071   -0.00986    0.02929
 37 Cu   -0.00095   -0.00366    0.01739
 38 Cu    0.00083    0.00488    0.04443
 39 Cu   -0.00176    0.00003    0.04680
 40 Cu   -0.00551    0.01810   -0.02763
 41 Cu    0.00751    0.00293   -0.01946
 42 Cu    0.00769    0.01524   -0.02874
 43 Cu   -0.00278   -0.00218    0.00370
 44 Cu   -0.00388   -0.00018    0.00572
 45 Cu   -0.00116    0.00253    0.02564
 46 Cu   -0.00169    0.00078    0.02386
 47 Cu   -0.00378   -0.00368    0.01639
 48 H    -0.03921    0.00340    0.00774
 49 H     0.04825    0.01789   -0.04015
 50 H    -0.03112    0.09097   -0.15884
 51 H    -0.07731   -0.05289   -0.18607
 52 H    -0.07750    0.18451    1.12119
 53 H     0.04744   -0.00507   -0.01811
 54 H     0.08647   -0.01022   -0.01973
 55 H    -0.08717    0.06244   -0.16090
 56 H     0.15735   -0.35113   -0.00522
 57 H    -0.00527   -0.00789   -0.00982
 58 H    -0.00019   -0.02071   -0.00991
 59 H     0.00013    0.01708   -0.00664
 60 H     0.00084   -0.00421   -0.00517
 61 H     0.02181    0.03593   -0.02200
 62 H     0.01503    0.02757   -0.00741
 63 H     0.03921    0.06986   -0.06069
 64 H    -0.00526    0.02692   -0.01341
 65 O    -0.05505    0.00444    0.00198
 66 O    -0.06950   -0.29224   -0.27518
 67 O     0.00192    0.01751   -0.00529
 68 O    -0.09622    0.16874   -0.40603
 69 O     0.01409   -0.05473    0.02066
 70 O     0.01778    0.05158   -0.00544
 71 O     0.13704   -0.04404   -0.04436
 72 O    -0.06261    0.02441    0.04593

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.169482    1.502185   14.202406    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448288    3.719268   14.192285    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736365    1.501967   14.206726    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022724    3.718163   14.200172    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.310168    4.476053   16.299929    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.006347    2.267334   16.363306    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733398    4.468918   16.288380    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451752    2.257306   16.326564    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734434    5.942057   14.201584    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020584    8.175658   14.195518    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304633    5.946621   14.200260    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586290    8.178343   14.196289    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592985    6.707625   16.296650    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.299644    8.939004   16.306658    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020060    6.707052   16.288182    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294147    1.501621   14.211730    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587766    3.719522   14.191433    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158754    4.478315   16.278882    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586627    2.251009   16.297964    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164822    5.950099   14.191459    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450302    8.175667   14.190237    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733199    8.928765   16.287715    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446504    6.703653   16.289592    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164291    8.931912   16.285055    ( 0.0000,  0.0000,  0.0000)
  48 H      0.276006    1.249183   20.083736    ( 0.0000,  0.0000,  0.0000)
  49 H      7.177591    2.113849   19.048429    ( 0.0000,  0.0000,  0.0000)
  50 H      5.811971    2.183375   20.771137    ( 0.0000,  0.0000,  0.0000)
  51 H      2.880043    4.067236   19.506796    ( 0.0000,  0.0000,  0.0000)
  52 H      3.895626    3.602117   18.191868    ( 0.0000,  0.0000,  0.0000)
  53 H      0.734767    3.567696   20.057373    ( 0.0000,  0.0000,  0.0000)
  54 H      0.914816    4.734042   19.031282    ( 0.0000,  0.0000,  0.0000)
  55 H      4.459116    1.333170   20.694947    ( 0.0000,  0.0000,  0.0000)
  56 H      4.305986    3.113756   19.978800    ( 0.0000,  0.0000,  0.0000)
  57 H      0.425450    5.864214   20.827398    ( 0.0000,  0.0000,  0.0000)
  58 H      6.695530    6.564678   20.952299    ( 0.0000,  0.0000,  0.0000)
  59 H      2.816663    8.687774   20.055635    ( 0.0000,  0.0000,  0.0000)
  60 H      4.015975    8.765017   19.030998    ( 0.0000,  0.0000,  0.0000)
  61 H      0.614407    7.879133   20.419233    ( 0.0000,  0.0000,  0.0000)
  62 H      0.980877    8.503777   18.979001    ( 0.0000,  0.0000,  0.0000)
  63 H      4.682849    5.608893   20.240060    ( 0.0000,  0.0000,  0.0000)
  64 H      4.531101    7.151248   20.532092    ( 0.0000,  0.0000,  0.0000)
  65 O      7.456713    2.126973   20.004519    ( 0.0000,  0.0000,  0.0000)
  66 O      3.862752    3.888518   19.237369    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103192    8.697617   19.947123    ( 0.0000,  0.0000,  0.0000)
  68 O      4.809669    2.269310   20.882545    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.019562    6.720960   21.070517    ( 0.0000,  0.0000,  0.0000)
  70 O      3.836438    8.721423   20.008359    ( 0.0000,  0.0000,  0.0000)
  71 O      1.251177    4.435696   19.921661    ( 0.0000,  0.0000,  0.0000)
  72 O      5.006781    6.323782   20.838154    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:24:35  -5.62   +inf  -266.589852    2             
iter:   2  03:25:38  -5.94  -3.95  -266.589721    2             
iter:   3  03:26:41  -6.56  -4.07  -266.589393    2             
iter:   4  03:27:44  -6.59  -4.52  -266.589326    2             
iter:   5  03:28:47  -7.17  -4.93  -266.589321    2             
iter:   6  03:29:50  -8.51  -5.27  -266.589315    2             

Converged after 6 iterations.

Dipole moment: (34.813803, 24.956645, -0.062745) |e|*Ang

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

Kinetic:       -620.172408
Potential:     +464.930460
External:        +0.000000
XC:            -122.010765
Entropy (-ST):   -0.550728
Local:          +10.938761
--------------------------
Free energy:   -266.864679
Extrapolated:  -266.589315

Fermi level: -2.37237

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.61282    0.22929
  0   295     -2.58388    0.22309
  0   296     -2.55448    0.21517
  0   297     -2.41066    0.14864

  1   294     -2.67887    0.23886
  1   295     -2.65187    0.23560
  1   296     -2.61241    0.22921
  1   297     -2.49300    0.19241



Forces in eV/Ang:
  0 Cu    0.00055    0.00159    0.04299
  1 Cu    0.00154   -0.00056    0.04824
  2 Cu   -0.00044   -0.00087    0.04219
  3 Cu    0.00228    0.00113    0.04595
  4 Cu    0.00636    0.00598   -0.00958
  5 Cu    0.00345    0.02405   -0.01372
  6 Cu   -0.00234   -0.00069   -0.01642
  7 Cu    0.00238    0.01984    0.00203
  8 Cu   -0.01401   -0.00770   -0.00933
  9 Cu   -0.00896   -0.00524   -0.01228
 10 Cu   -0.00341   -0.00748   -0.00767
 11 Cu    0.00323   -0.00388   -0.01126
 12 Cu   -0.01287   -0.01541    0.01546
 13 Cu    0.03854   -0.05459   -0.12198
 14 Cu   -0.00999    0.05100   -0.19441
 15 Cu   -0.00625   -0.01553   -0.05080
 16 Cu    0.00061    0.00175    0.04494
 17 Cu    0.00216    0.00041    0.03888
 18 Cu   -0.00003    0.00155    0.04230
 19 Cu    0.00069    0.00089    0.04219
 20 Cu   -0.00114    0.00574   -0.01701
 21 Cu    0.00043    0.01400   -0.01039
 22 Cu   -0.00571    0.01745   -0.02493
 23 Cu   -0.00135    0.03154   -0.03713
 24 Cu    0.00280    0.00159    0.00528
 25 Cu    0.00242   -0.00117    0.00308
 26 Cu   -0.00063   -0.00368    0.00381
 27 Cu   -0.00045   -0.01359    0.00948
 28 Cu    0.00746   -0.01157    0.01120
 29 Cu   -0.00446   -0.00601    0.01206
 30 Cu    0.00137    0.00177    0.04600
 31 Cu   -0.00271   -0.00068    0.04205
 32 Cu   -0.00520    0.02576    0.01763
 33 Cu   -0.00177    0.00592   -0.03887
 34 Cu    0.01841   -0.01203   -0.02255
 35 Cu    0.00253    0.00009    0.00234
 36 Cu    0.01087   -0.01070    0.02633
 37 Cu   -0.00108   -0.00302    0.01396
 38 Cu    0.00099    0.00499    0.04275
 39 Cu   -0.00165    0.00021    0.04513
 40 Cu   -0.00531    0.01832   -0.02707
 41 Cu    0.00748    0.00297   -0.01889
 42 Cu    0.00798    0.01542   -0.02828
 43 Cu   -0.00271   -0.00204    0.00446
 44 Cu   -0.00390   -0.00009    0.00610
 45 Cu   -0.00096    0.00304    0.02107
 46 Cu   -0.00125   -0.00025    0.01978
 47 Cu   -0.00421   -0.00292    0.01170
 48 H    -0.03925    0.00364    0.00763
 49 H     0.04803    0.01803   -0.04049
 50 H    -0.03084    0.09105   -0.15909
 51 H    -0.07654   -0.05321   -0.18640
 52 H    -0.07758    0.18493    1.12144
 53 H     0.04763   -0.00472   -0.01831
 54 H     0.08598   -0.00989   -0.02077
 55 H    -0.08717    0.06231   -0.16110
 56 H     0.15699   -0.35062   -0.00580
 57 H    -0.00383   -0.01053   -0.01056
 58 H     0.00103   -0.02082   -0.00975
 59 H     0.00068    0.01708   -0.00675
 60 H     0.00128   -0.00406   -0.00686
 61 H     0.02196    0.03569   -0.02207
 62 H     0.01482    0.02732   -0.00846
 63 H     0.03962    0.07065   -0.06011
 64 H    -0.00572    0.02781   -0.01377
 65 O    -0.05531    0.00485    0.00191
 66 O    -0.06951   -0.29203   -0.27620
 67 O     0.00204    0.01745   -0.00466
 68 O    -0.09584    0.16848   -0.40652
 69 O     0.01341   -0.05442    0.02054
 70 O     0.01768    0.05190   -0.00502
 71 O     0.13516   -0.04434   -0.04379
 72 O    -0.06166    0.02371    0.04536

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.169483    1.502187   14.202409    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448280    3.719266   14.192263    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736360    1.501956   14.206720    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022724    3.718160   14.200139    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.310165    4.476045   16.299940    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.006334    2.267345   16.363302    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733395    4.468913   16.288347    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451756    2.257316   16.326567    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734432    5.942073   14.201573    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020590    8.175658   14.195515    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304626    5.946612   14.200270    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586289    8.178335   14.196276    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592979    6.707616   16.296638    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.299641    8.939010   16.306639    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020055    6.707051   16.288185    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294141    1.501619   14.211727    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587761    3.719519   14.191440    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158743    4.478309   16.278886    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586623    2.250997   16.297942    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164826    5.950090   14.191466    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450290    8.175666   14.190231    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733195    8.928754   16.287702    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446498    6.703650   16.289592    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164287    8.931920   16.285037    ( 0.0000,  0.0000,  0.0000)
  48 H      0.275979    1.249180   20.083739    ( 0.0000,  0.0000,  0.0000)
  49 H      7.177608    2.113844   19.048403    ( 0.0000,  0.0000,  0.0000)
  50 H      5.811988    2.183345   20.771185    ( 0.0000,  0.0000,  0.0000)
  51 H      2.880040    4.067314   19.506789    ( 0.0000,  0.0000,  0.0000)
  52 H      3.895663    3.602096   18.191900    ( 0.0000,  0.0000,  0.0000)
  53 H      0.734762    3.567687   20.057376    ( 0.0000,  0.0000,  0.0000)
  54 H      0.914861    4.734041   19.031301    ( 0.0000,  0.0000,  0.0000)
  55 H      4.459121    1.333170   20.694968    ( 0.0000,  0.0000,  0.0000)
  56 H      4.305965    3.113885   19.978734    ( 0.0000,  0.0000,  0.0000)
  57 H      0.425425    5.864218   20.827413    ( 0.0000,  0.0000,  0.0000)
  58 H      6.695500    6.564655   20.952279    ( 0.0000,  0.0000,  0.0000)
  59 H      2.816646    8.687788   20.055623    ( 0.0000,  0.0000,  0.0000)
  60 H      4.015957    8.765009   19.030998    ( 0.0000,  0.0000,  0.0000)
  61 H      0.614400    7.879132   20.419236    ( 0.0000,  0.0000,  0.0000)
  62 H      0.980881    8.503780   18.979018    ( 0.0000,  0.0000,  0.0000)
  63 H      4.682808    5.608865   20.240052    ( 0.0000,  0.0000,  0.0000)
  64 H      4.531090    7.151222   20.532090    ( 0.0000,  0.0000,  0.0000)
  65 O      7.456709    2.126985   20.004487    ( 0.0000,  0.0000,  0.0000)
  66 O      3.862758    3.888595   19.237370    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103176    8.697613   19.947110    ( 0.0000,  0.0000,  0.0000)
  68 O      4.809689    2.269302   20.882555    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.019527    6.720892   21.070519    ( 0.0000,  0.0000,  0.0000)
  70 O      3.836448    8.721417   20.008311    ( 0.0000,  0.0000,  0.0000)
  71 O      1.251225    4.435684   19.921643    ( 0.0000,  0.0000,  0.0000)
  72 O      5.006734    6.323785   20.838168    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:31:30  -6.38   +inf  -266.589323    2             
iter:   2  03:32:33  -7.26  -4.58  -266.589322    2             
iter:   3  03:33:36  -7.70  -4.79  -266.589287    2             

Converged after 3 iterations.

Dipole moment: (34.811715, 24.955506, -0.062189) |e|*Ang

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

Kinetic:       -620.209223
Potential:     +464.963890
External:        +0.000000
XC:            -122.007759
Entropy (-ST):   -0.550716
Local:          +10.939163
--------------------------
Free energy:   -266.864645
Extrapolated:  -266.589287

Fermi level: -2.37278

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.61323    0.22929
  0   295     -2.58427    0.22309
  0   296     -2.55487    0.21517
  0   297     -2.41106    0.14863

  1   294     -2.67929    0.23886
  1   295     -2.65231    0.23561
  1   296     -2.61282    0.22921
  1   297     -2.49321    0.19232



Forces in eV/Ang:
  0 Cu    0.00060    0.00129    0.03952
  1 Cu    0.00137   -0.00052    0.04469
  2 Cu   -0.00027   -0.00117    0.03863
  3 Cu    0.00252    0.00121    0.04240
  4 Cu    0.00639    0.00614   -0.00959
  5 Cu    0.00351    0.02375   -0.01338
  6 Cu   -0.00262   -0.00077   -0.01623
  7 Cu    0.00230    0.01958    0.00225
  8 Cu   -0.01434   -0.00774   -0.00977
  9 Cu   -0.00904   -0.00536   -0.01267
 10 Cu   -0.00340   -0.00740   -0.00839
 11 Cu    0.00345   -0.00393   -0.01146
 12 Cu   -0.01218   -0.01572    0.01451
 13 Cu    0.03934   -0.05473   -0.12319
 14 Cu   -0.00982    0.05088   -0.19586
 15 Cu   -0.00679   -0.01567   -0.05211
 16 Cu    0.00030    0.00191    0.04124
 17 Cu    0.00215    0.00047    0.03515
 18 Cu    0.00000    0.00180    0.03892
 19 Cu    0.00045    0.00084    0.03871
 20 Cu   -0.00147    0.00592   -0.01681
 21 Cu   -0.00007    0.01422   -0.01050
 22 Cu   -0.00570    0.01765   -0.02486
 23 Cu   -0.00129    0.03158   -0.03792
 24 Cu    0.00282    0.00153    0.00461
 25 Cu    0.00230   -0.00105    0.00274
 26 Cu   -0.00059   -0.00331    0.00337
 27 Cu   -0.00040   -0.01391    0.00880
 28 Cu    0.00752   -0.01131    0.01025
 29 Cu   -0.00409   -0.00593    0.01100
 30 Cu    0.00115    0.00152    0.04239
 31 Cu   -0.00279   -0.00069    0.03833
 32 Cu   -0.00518    0.02551    0.01822
 33 Cu   -0.00152    0.00582   -0.03858
 34 Cu    0.01877   -0.01196   -0.02287
 35 Cu    0.00245   -0.00023    0.00247
 36 Cu    0.01005   -0.01085    0.02551
 37 Cu   -0.00127   -0.00244    0.01302
 38 Cu    0.00126    0.00523    0.03899
 39 Cu   -0.00139    0.00018    0.04167
 40 Cu   -0.00492    0.01847   -0.02680
 41 Cu    0.00742    0.00290   -0.01879
 42 Cu    0.00848    0.01570   -0.02836
 43 Cu   -0.00264   -0.00184    0.00408
 44 Cu   -0.00393   -0.00009    0.00532
 45 Cu   -0.00086    0.00304    0.02033
 46 Cu   -0.00159   -0.00019    0.01888
 47 Cu   -0.00434   -0.00294    0.01083
 48 H    -0.03938    0.00380    0.00759
 49 H     0.04800    0.01802   -0.04097
 50 H    -0.03096    0.09090   -0.15876
 51 H    -0.07744   -0.05286   -0.18595
 52 H    -0.07749    0.18489    1.12083
 53 H     0.04824   -0.00399   -0.01850
 54 H     0.08587   -0.00954   -0.02158
 55 H    -0.08694    0.06246   -0.16085
 56 H     0.15688   -0.35041   -0.00577
 57 H    -0.00235   -0.01327   -0.01117
 58 H     0.00330   -0.02076   -0.00943
 59 H     0.00181    0.01709   -0.00693
 60 H     0.00155   -0.00405   -0.00857
 61 H     0.02219    0.03572   -0.02220
 62 H     0.01467    0.02707   -0.00933
 63 H     0.03982    0.07174   -0.05913
 64 H    -0.00647    0.02889   -0.01408
 65 O    -0.05453    0.00432    0.00297
 66 O    -0.06671   -0.29297   -0.27263
 67 O     0.00200    0.01776   -0.00368
 68 O    -0.09517    0.16657   -0.40344
 69 O     0.01148   -0.05328    0.02124
 70 O     0.01677    0.05168   -0.00352
 71 O     0.13706   -0.04481   -0.04382
 72 O    -0.06248    0.02289    0.04588

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.169486    1.502189   14.202412    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448271    3.719263   14.192234    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736354    1.501942   14.206714    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022724    3.718156   14.200099    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.310161    4.476034   16.299952    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.006320    2.267359   16.363295    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733392    4.468907   16.288304    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451762    2.257330   16.326570    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734430    5.942093   14.201559    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020598    8.175658   14.195510    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304618    5.946600   14.200282    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586288    8.178324   14.196260    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592972    6.707605   16.296620    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.299637    8.939018   16.306613    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020049    6.707049   16.288187    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294134    1.501617   14.211724    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587755    3.719514   14.191450    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158729    4.478302   16.278889    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586618    2.250982   16.297912    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164831    5.950079   14.191475    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450275    8.175665   14.190223    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733191    8.928741   16.287683    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446490    6.703645   16.289592    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164282    8.931930   16.285012    ( 0.0000,  0.0000,  0.0000)
  48 H      0.275944    1.249176   20.083742    ( 0.0000,  0.0000,  0.0000)
  49 H      7.177629    2.113839   19.048370    ( 0.0000,  0.0000,  0.0000)
  50 H      5.812009    2.183307   20.771245    ( 0.0000,  0.0000,  0.0000)
  51 H      2.880036    4.067411   19.506781    ( 0.0000,  0.0000,  0.0000)
  52 H      3.895711    3.602070   18.191941    ( 0.0000,  0.0000,  0.0000)
  53 H      0.734755    3.567676   20.057379    ( 0.0000,  0.0000,  0.0000)
  54 H      0.914918    4.734039   19.031324    ( 0.0000,  0.0000,  0.0000)
  55 H      4.459126    1.333170   20.694994    ( 0.0000,  0.0000,  0.0000)
  56 H      4.305937    3.114046   19.978652    ( 0.0000,  0.0000,  0.0000)
  57 H      0.425398    5.864219   20.827430    ( 0.0000,  0.0000,  0.0000)
  58 H      6.695465    6.564627   20.952254    ( 0.0000,  0.0000,  0.0000)
  59 H      2.816627    8.687805   20.055609    ( 0.0000,  0.0000,  0.0000)
  60 H      4.015934    8.764999   19.030996    ( 0.0000,  0.0000,  0.0000)
  61 H      0.614391    7.879132   20.419240    ( 0.0000,  0.0000,  0.0000)
  62 H      0.980884    8.503784   18.979037    ( 0.0000,  0.0000,  0.0000)
  63 H      4.682757    5.608832   20.240045    ( 0.0000,  0.0000,  0.0000)
  64 H      4.531075    7.151193   20.532086    ( 0.0000,  0.0000,  0.0000)
  65 O      7.456704    2.127000   20.004447    ( 0.0000,  0.0000,  0.0000)
  66 O      3.862768    3.888690   19.237373    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103155    8.697609   19.947096    ( 0.0000,  0.0000,  0.0000)
  68 O      4.809714    2.269291   20.882571    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.019486    6.720809   21.070522    ( 0.0000,  0.0000,  0.0000)
  70 O      3.836459    8.721410   20.008253    ( 0.0000,  0.0000,  0.0000)
  71 O      1.251286    4.435667   19.921619    ( 0.0000,  0.0000,  0.0000)
  72 O      5.006676    6.323787   20.838186    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:37:22  -5.33   +inf  -266.590513    2             
iter:   2  03:38:25  -5.55  -3.77  -266.589749    2             
iter:   3  03:39:28  -6.21  -3.88  -266.589304    2             
iter:   4  03:40:31  -6.18  -4.57  -266.589215    2             
iter:   5  03:41:34  -7.64  -5.19  -266.589216    2             

Converged after 5 iterations.

Dipole moment: (34.809014, 24.956485, -0.062520) |e|*Ang

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

Kinetic:       -620.167197
Potential:     +464.927536
External:        +0.000000
XC:            -122.013283
Entropy (-ST):   -0.550731
Local:          +10.939094
--------------------------
Free energy:   -266.864581
Extrapolated:  -266.589216

Fermi level: -2.37238

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.61285    0.22930
  0   295     -2.58389    0.22309
  0   296     -2.55449    0.21518
  0   297     -2.41068    0.14865

  1   294     -2.67889    0.23886
  1   295     -2.65189    0.23560
  1   296     -2.61242    0.22921
  1   297     -2.49297    0.19239



Forces in eV/Ang:
  0 Cu    0.00055    0.00151    0.04228
  1 Cu    0.00149   -0.00060    0.04747
  2 Cu   -0.00039   -0.00095    0.04147
  3 Cu    0.00234    0.00110    0.04520
  4 Cu    0.00633    0.00590   -0.00984
  5 Cu    0.00343    0.02397   -0.01391
  6 Cu   -0.00231   -0.00075   -0.01661
  7 Cu    0.00236    0.01976    0.00183
  8 Cu   -0.01411   -0.00773   -0.00956
  9 Cu   -0.00884   -0.00524   -0.01193
 10 Cu   -0.00338   -0.00729   -0.00767
 11 Cu    0.00320   -0.00383   -0.01071
 12 Cu   -0.01303   -0.01550    0.01453
 13 Cu    0.03869   -0.05453   -0.12282
 14 Cu   -0.00986    0.05084   -0.19501
 15 Cu   -0.00627   -0.01549   -0.05179
 16 Cu    0.00054    0.00181    0.04417
 17 Cu    0.00216    0.00046    0.03816
 18 Cu   -0.00003    0.00163    0.04152
 19 Cu    0.00063    0.00092    0.04146
 20 Cu   -0.00120    0.00574   -0.01717
 21 Cu    0.00039    0.01415   -0.01061
 22 Cu   -0.00571    0.01753   -0.02503
 23 Cu   -0.00128    0.03130   -0.03703
 24 Cu    0.00272    0.00153    0.00516
 25 Cu    0.00245   -0.00108    0.00295
 26 Cu   -0.00065   -0.00356    0.00378
 27 Cu   -0.00053   -0.01359    0.00854
 28 Cu    0.00747   -0.01159    0.01030
 29 Cu   -0.00434   -0.00624    0.01099
 30 Cu    0.00133    0.00171    0.04528
 31 Cu   -0.00272   -0.00073    0.04132
 32 Cu   -0.00518    0.02569    0.01748
 33 Cu   -0.00179    0.00586   -0.03906
 34 Cu    0.01849   -0.01201   -0.02267
 35 Cu    0.00251    0.00011    0.00224
 36 Cu    0.01094   -0.01083    0.02533
 37 Cu   -0.00117   -0.00269    0.01327
 38 Cu    0.00106    0.00506    0.04198
 39 Cu   -0.00159    0.00024    0.04441
 40 Cu   -0.00525    0.01832   -0.02724
 41 Cu    0.00747    0.00305   -0.01910
 42 Cu    0.00801    0.01555   -0.02852
 43 Cu   -0.00282   -0.00194    0.00426
 44 Cu   -0.00377   -0.00009    0.00594
 45 Cu   -0.00091    0.00332    0.02005
 46 Cu   -0.00120   -0.00040    0.01867
 47 Cu   -0.00426   -0.00299    0.01071
 48 H    -0.03940    0.00413    0.00744
 49 H     0.04770    0.01809   -0.04153
 50 H    -0.03106    0.09100   -0.15904
 51 H    -0.07715   -0.05324   -0.18615
 52 H    -0.07764    0.18528    1.12058
 53 H     0.04878   -0.00344   -0.01878
 54 H     0.08523   -0.00913   -0.02314
 55 H    -0.08680    0.06270   -0.16104
 56 H     0.15672   -0.35040   -0.00590
 57 H    -0.00039   -0.01724   -0.01234
 58 H     0.00527   -0.02057   -0.00913
 59 H     0.00284    0.01713   -0.00704
 60 H     0.00207   -0.00383   -0.01135
 61 H     0.02231    0.03562   -0.02231
 62 H     0.01438    0.02670   -0.01113
 63 H     0.04053    0.07298   -0.05817
 64 H    -0.00718    0.03017   -0.01468
 65 O    -0.05415    0.00435    0.00359
 66 O    -0.06693   -0.29256   -0.27422
 67 O     0.00216    0.01767   -0.00145
 68 O    -0.09535    0.16685   -0.40464
 69 O     0.00510   -0.04867    0.02177
 70 O     0.01424    0.05167   -0.00020
 71 O     0.13553   -0.04666   -0.04176
 72 O    -0.06100    0.01941    0.04467

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.169488    1.502192   14.202417    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448260    3.719259   14.192201    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736347    1.501926   14.206706    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022724    3.718152   14.200051    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.310156    4.476022   16.299965    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.006302    2.267376   16.363286    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733388    4.468900   16.288252    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451768    2.257346   16.326572    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734427    5.942116   14.201543    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020607    8.175658   14.195504    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304608    5.946585   14.200297    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586286    8.178312   14.196242    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592964    6.707591   16.296598    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.299632    8.939028   16.306581    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020042    6.707047   16.288188    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294125    1.501614   14.211720    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587748    3.719508   14.191462    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158712    4.478293   16.278891    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586611    2.250963   16.297876    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164838    5.950065   14.191486    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450258    8.175664   14.190214    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733186    8.928725   16.287659    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446480    6.703639   16.289589    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164276    8.931942   16.284981    ( 0.0000,  0.0000,  0.0000)
  48 H      0.275902    1.249171   20.083745    ( 0.0000,  0.0000,  0.0000)
  49 H      7.177654    2.113832   19.048329    ( 0.0000,  0.0000,  0.0000)
  50 H      5.812034    2.183261   20.771318    ( 0.0000,  0.0000,  0.0000)
  51 H      2.880031    4.067529   19.506770    ( 0.0000,  0.0000,  0.0000)
  52 H      3.895768    3.602039   18.191990    ( 0.0000,  0.0000,  0.0000)
  53 H      0.734749    3.567665   20.057383    ( 0.0000,  0.0000,  0.0000)
  54 H      0.914987    4.734038   19.031348    ( 0.0000,  0.0000,  0.0000)
  55 H      4.459134    1.333171   20.695025    ( 0.0000,  0.0000,  0.0000)
  56 H      4.305904    3.114240   19.978553    ( 0.0000,  0.0000,  0.0000)
  57 H      0.425368    5.864212   20.827449    ( 0.0000,  0.0000,  0.0000)
  58 H      6.695428    6.564593   20.952224    ( 0.0000,  0.0000,  0.0000)
  59 H      2.816605    8.687826   20.055591    ( 0.0000,  0.0000,  0.0000)
  60 H      4.015908    8.764987   19.030988    ( 0.0000,  0.0000,  0.0000)
  61 H      0.614380    7.879131   20.419243    ( 0.0000,  0.0000,  0.0000)
  62 H      0.980888    8.503787   18.979056    ( 0.0000,  0.0000,  0.0000)
  63 H      4.682697    5.608795   20.240037    ( 0.0000,  0.0000,  0.0000)
  64 H      4.531056    7.151159   20.532081    ( 0.0000,  0.0000,  0.0000)
  65 O      7.456699    2.127018   20.004400    ( 0.0000,  0.0000,  0.0000)
  66 O      3.862782    3.888804   19.237377    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103131    8.697604   19.947082    ( 0.0000,  0.0000,  0.0000)
  68 O      4.809746    2.269277   20.882591    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.019446    6.720714   21.070526    ( 0.0000,  0.0000,  0.0000)
  70 O      3.836469    8.721401   20.008188    ( 0.0000,  0.0000,  0.0000)
  71 O      1.251360    4.435644   19.921594    ( 0.0000,  0.0000,  0.0000)
  72 O      5.006607    6.323784   20.838207    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:44:29  -6.80   +inf  -266.589296    2             
iter:   2  03:45:32  -6.57  -4.30  -266.589180    2             
iter:   3  03:46:35  -7.51  -4.35  -266.589166    2             

Converged after 3 iterations.

Dipole moment: (34.806905, 24.955813, -0.063067) |e|*Ang

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

Kinetic:       -620.222662
Potential:     +464.978339
External:        +0.000000
XC:            -122.008798
Entropy (-ST):   -0.550697
Local:          +10.939304
--------------------------
Free energy:   -266.864514
Extrapolated:  -266.589166

Fermi level: -2.37297

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.61339    0.22929
  0   295     -2.58442    0.22308
  0   296     -2.55505    0.21516
  0   297     -2.41123    0.14862

  1   294     -2.67948    0.23886
  1   295     -2.65252    0.23561
  1   296     -2.61300    0.22921
  1   297     -2.49346    0.19235



Forces in eV/Ang:
  0 Cu    0.00059    0.00158    0.04187
  1 Cu    0.00154   -0.00040    0.04713
  2 Cu   -0.00043   -0.00091    0.04096
  3 Cu    0.00232    0.00131    0.04482
  4 Cu    0.00638    0.00614   -0.00969
  5 Cu    0.00342    0.02409   -0.01356
  6 Cu   -0.00245   -0.00064   -0.01649
  7 Cu    0.00240    0.01992    0.00211
  8 Cu   -0.01423   -0.00780   -0.01015
  9 Cu   -0.00894   -0.00524   -0.01287
 10 Cu   -0.00339   -0.00728   -0.00850
 11 Cu    0.00325   -0.00391   -0.01177
 12 Cu   -0.01211   -0.01524    0.01681
 13 Cu    0.03921   -0.05571   -0.12058
 14 Cu   -0.01027    0.05145   -0.19288
 15 Cu   -0.00698   -0.01648   -0.04941
 16 Cu    0.00055    0.00167    0.04376
 17 Cu    0.00215    0.00030    0.03760
 18 Cu   -0.00001    0.00153    0.04142
 19 Cu    0.00066    0.00075    0.04115
 20 Cu   -0.00132    0.00571   -0.01690
 21 Cu    0.00017    0.01394   -0.01053
 22 Cu   -0.00571    0.01732   -0.02488
 23 Cu   -0.00145    0.03132   -0.03801
 24 Cu    0.00255    0.00153    0.00469
 25 Cu    0.00253   -0.00093    0.00206
 26 Cu   -0.00052   -0.00337    0.00355
 27 Cu   -0.00002   -0.01321    0.01206
 28 Cu    0.00743   -0.01190    0.01362
 29 Cu   -0.00438   -0.00526    0.01404
 30 Cu    0.00133    0.00176    0.04475
 31 Cu   -0.00276   -0.00053    0.04076
 32 Cu   -0.00521    0.02579    0.01790
 33 Cu   -0.00170    0.00598   -0.03884
 34 Cu    0.01869   -0.01204   -0.02334
 35 Cu    0.00264   -0.00001    0.00148
 36 Cu    0.01053   -0.01037    0.02815
 37 Cu   -0.00094   -0.00284    0.01623
 38 Cu    0.00103    0.00496    0.04148
 39 Cu   -0.00161    0.00008    0.04406
 40 Cu   -0.00510    0.01824   -0.02689
 41 Cu    0.00743    0.00290   -0.01878
 42 Cu    0.00824    0.01541   -0.02832
 43 Cu   -0.00273   -0.00177    0.00366
 44 Cu   -0.00369   -0.00018    0.00567
 45 Cu   -0.00111    0.00288    0.02377
 46 Cu   -0.00159    0.00040    0.02205
 47 Cu   -0.00398   -0.00354    0.01446
 48 H    -0.03947    0.00428    0.00733
 49 H     0.04766    0.01799   -0.04198
 50 H    -0.03104    0.09077   -0.15876
 51 H    -0.07807   -0.05295   -0.18563
 52 H    -0.07766    0.18539    1.12026
 53 H     0.04966   -0.00244   -0.01905
 54 H     0.08513   -0.00868   -0.02398
 55 H    -0.08657    0.06266   -0.16086
 56 H     0.15649   -0.35017   -0.00589
 57 H     0.00145   -0.02052   -0.01317
 58 H     0.00815   -0.02048   -0.00875
 59 H     0.00432    0.01709   -0.00734
 60 H     0.00236   -0.00384   -0.01338
 61 H     0.02272    0.03570   -0.02261
 62 H     0.01423    0.02640   -0.01211
 63 H     0.04078    0.07431   -0.05705
 64 H    -0.00812    0.03154   -0.01516
 65 O    -0.05350    0.00371    0.00403
 66 O    -0.06392   -0.29392   -0.27271
 67 O     0.00212    0.01814   -0.00107
 68 O    -0.09452    0.16473   -0.40142
 69 O     0.00267   -0.04702    0.02247
 70 O     0.01341    0.05139    0.00104
 71 O     0.13766   -0.04702   -0.04223
 72 O    -0.06214    0.01819    0.04487

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.169491    1.502195   14.202422    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448247    3.719256   14.192161    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736339    1.501907   14.206697    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022724    3.718147   14.199995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.310152    4.476007   16.299982    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.006283    2.267395   16.363277    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733383    4.468892   16.288193    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451775    2.257364   16.326577    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734424    5.942144   14.201523    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020618    8.175658   14.195497    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304596    5.946569   14.200314    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586285    8.178298   14.196220    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592954    6.707576   16.296574    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.299626    8.939039   16.306545    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020034    6.707044   16.288191    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294116    1.501611   14.211715    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587740    3.719501   14.191475    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158692    4.478282   16.278896    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586604    2.250942   16.297835    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164845    5.950049   14.191497    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450237    8.175663   14.190203    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733180    8.928706   16.287633    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446468    6.703632   16.289589    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164268    8.931955   16.284947    ( 0.0000,  0.0000,  0.0000)
  48 H      0.275853    1.249167   20.083749    ( 0.0000,  0.0000,  0.0000)
  49 H      7.177684    2.113824   19.048280    ( 0.0000,  0.0000,  0.0000)
  50 H      5.812063    2.183207   20.771403    ( 0.0000,  0.0000,  0.0000)
  51 H      2.880023    4.067666   19.506758    ( 0.0000,  0.0000,  0.0000)
  52 H      3.895835    3.602003   18.192048    ( 0.0000,  0.0000,  0.0000)
  53 H      0.734744    3.567654   20.057386    ( 0.0000,  0.0000,  0.0000)
  54 H      0.915066    4.734039   19.031374    ( 0.0000,  0.0000,  0.0000)
  55 H      4.459142    1.333171   20.695062    ( 0.0000,  0.0000,  0.0000)
  56 H      4.305865    3.114466   19.978437    ( 0.0000,  0.0000,  0.0000)
  57 H      0.425338    5.864195   20.827469    ( 0.0000,  0.0000,  0.0000)
  58 H      6.695391    6.564554   20.952191    ( 0.0000,  0.0000,  0.0000)
  59 H      2.816583    8.687851   20.055570    ( 0.0000,  0.0000,  0.0000)
  60 H      4.015878    8.764974   19.030973    ( 0.0000,  0.0000,  0.0000)
  61 H      0.614368    7.879130   20.419247    ( 0.0000,  0.0000,  0.0000)
  62 H      0.980892    8.503790   18.979076    ( 0.0000,  0.0000,  0.0000)
  63 H      4.682628    5.608755   20.240032    ( 0.0000,  0.0000,  0.0000)
  64 H      4.531030    7.151124   20.532073    ( 0.0000,  0.0000,  0.0000)
  65 O      7.456694    2.127037   20.004346    ( 0.0000,  0.0000,  0.0000)
  66 O      3.862802    3.888936   19.237383    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103102    8.697599   19.947069    ( 0.0000,  0.0000,  0.0000)
  68 O      4.809784    2.269257   20.882618    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.019408    6.720610   21.070533    ( 0.0000,  0.0000,  0.0000)
  70 O      3.836478    8.721391   20.008116    ( 0.0000,  0.0000,  0.0000)
  71 O      1.251448    4.435614   19.921565    ( 0.0000,  0.0000,  0.0000)
  72 O      5.006526    6.323775   20.838231    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:50:35  -6.51   +inf  -266.589061    3             
iter:   2  03:51:37  -7.69  -4.62  -266.589042    2             
iter:   3  03:52:41  -8.08  -4.77  -266.589053    2             

Converged after 3 iterations.

Dipole moment: (34.804048, 24.957259, -0.062526) |e|*Ang

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

Kinetic:       -619.980753
Potential:     +464.762372
External:        +0.000000
XC:            -122.034618
Entropy (-ST):   -0.550772
Local:          +10.939332
--------------------------
Free energy:   -266.864439
Extrapolated:  -266.589053

Fermi level: -2.37171

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.61225    0.22931
  0   295     -2.58325    0.22310
  0   296     -2.55387    0.21519
  0   297     -2.41006    0.14868

  1   294     -2.67824    0.23886
  1   295     -2.65116    0.23559
  1   296     -2.61176    0.22922
  1   297     -2.49255    0.19250



Forces in eV/Ang:
  0 Cu    0.00049    0.00133    0.04413
  1 Cu    0.00136   -0.00098    0.04925
  2 Cu   -0.00027   -0.00108    0.04359
  3 Cu    0.00238    0.00071    0.04705
  4 Cu    0.00627    0.00548   -0.00897
  5 Cu    0.00342    0.02378   -0.01352
  6 Cu   -0.00207   -0.00086   -0.01568
  7 Cu    0.00233    0.01950    0.00242
  8 Cu   -0.01405   -0.00752   -0.00891
  9 Cu   -0.00832   -0.00513   -0.00986
 10 Cu   -0.00311   -0.00664   -0.00634
 11 Cu    0.00300   -0.00365   -0.00822
 12 Cu   -0.01392   -0.01582    0.01150
 13 Cu    0.03852   -0.05385   -0.12557
 14 Cu   -0.00950    0.05034   -0.19716
 15 Cu   -0.00571   -0.01484   -0.05458
 16 Cu    0.00052    0.00214    0.04602
 17 Cu    0.00220    0.00072    0.04031
 18 Cu   -0.00008    0.00187    0.04289
 19 Cu    0.00053    0.00123    0.04317
 20 Cu   -0.00110    0.00568   -0.01655
 21 Cu    0.00074    0.01454   -0.00964
 22 Cu   -0.00576    0.01778   -0.02392
 23 Cu   -0.00095    0.03039   -0.03555
 24 Cu    0.00265    0.00146    0.00582
 25 Cu    0.00251   -0.00134    0.00371
 26 Cu   -0.00092   -0.00365    0.00445
 27 Cu   -0.00084   -0.01394    0.00551
 28 Cu    0.00731   -0.01139    0.00746
 29 Cu   -0.00433   -0.00721    0.00781
 30 Cu    0.00127    0.00154    0.04741
 31 Cu   -0.00263   -0.00104    0.04337
 32 Cu   -0.00516    0.02543    0.01790
 33 Cu   -0.00198    0.00571   -0.03828
 34 Cu    0.01823   -0.01173   -0.02175
 35 Cu    0.00230    0.00048    0.00310
 36 Cu    0.01161   -0.01125    0.02226
 37 Cu   -0.00148   -0.00193    0.01095
 38 Cu    0.00113    0.00533    0.04392
 39 Cu   -0.00152    0.00054    0.04616
 40 Cu   -0.00545    0.01830   -0.02685
 41 Cu    0.00754    0.00337   -0.01872
 42 Cu    0.00772    0.01583   -0.02777
 43 Cu   -0.00323   -0.00221    0.00481
 44 Cu   -0.00338   -0.00007    0.00648
 45 Cu   -0.00062    0.00428    0.01684
 46 Cu   -0.00078   -0.00122    0.01547
 47 Cu   -0.00436   -0.00275    0.00764
 48 H    -0.03957    0.00475    0.00712
 49 H     0.04731    0.01817   -0.04279
 50 H    -0.03126    0.09087   -0.15897
 51 H    -0.07738   -0.05337   -0.18601
 52 H    -0.07764    0.18586    1.11921
 53 H     0.05004   -0.00230   -0.01941
 54 H     0.08437   -0.00822   -0.02617
 55 H    -0.08626    0.06316   -0.16095
 56 H     0.15626   -0.34987   -0.00634
 57 H     0.00345   -0.02488   -0.01437
 58 H     0.00977   -0.02048   -0.00849
 59 H     0.00509    0.01715   -0.00747
 60 H     0.00298   -0.00355   -0.01670
 61 H     0.02266    0.03539   -0.02262
 62 H     0.01382    0.02597   -0.01435
 63 H     0.04145    0.07544   -0.05615
 64 H    -0.00876    0.03256   -0.01572
 65 O    -0.05243    0.00364    0.00545
 66 O    -0.06303   -0.29345   -0.27104
 67 O     0.00213    0.01745    0.00195
 68 O    -0.09426    0.16378   -0.40116
 69 O    -0.00422   -0.04286    0.02282
 70 O     0.01000    0.05133    0.00480
 71 O     0.13568   -0.04907   -0.03985
 72 O    -0.06050    0.01490    0.04382

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.169494    1.502200   14.202429    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448232    3.719251   14.192115    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736328    1.501885   14.206687    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022724    3.718141   14.199929    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.310144    4.475988   16.299998    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.006257    2.267420   16.363261    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733377    4.468881   16.288116    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451784    2.257389   16.326578    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734420    5.942177   14.201502    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020631    8.175658   14.195489    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304581    5.946548   14.200337    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586282    8.178280   14.196193    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592941    6.707556   16.296538    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.299619    8.939053   16.306494    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020023    6.707039   16.288189    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294103    1.501607   14.211711    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587730    3.719492   14.191493    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158668    4.478268   16.278896    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586594    2.250917   16.297779    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164854    5.950028   14.191513    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450212    8.175661   14.190190    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733173    8.928684   16.287594    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446454    6.703623   16.289582    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164259    8.931973   16.284898    ( 0.0000,  0.0000,  0.0000)
  48 H      0.275791    1.249162   20.083753    ( 0.0000,  0.0000,  0.0000)
  49 H      7.177722    2.113814   19.048215    ( 0.0000,  0.0000,  0.0000)
  50 H      5.812100    2.183139   20.771512    ( 0.0000,  0.0000,  0.0000)
  51 H      2.880012    4.067840   19.506742    ( 0.0000,  0.0000,  0.0000)
  52 H      3.895920    3.601958   18.192123    ( 0.0000,  0.0000,  0.0000)
  53 H      0.734739    3.567643   20.057389    ( 0.0000,  0.0000,  0.0000)
  54 H      0.915166    4.734041   19.031401    ( 0.0000,  0.0000,  0.0000)
  55 H      4.459154    1.333172   20.695109    ( 0.0000,  0.0000,  0.0000)
  56 H      4.305816    3.114753   19.978289    ( 0.0000,  0.0000,  0.0000)
  57 H      0.425307    5.864159   20.827491    ( 0.0000,  0.0000,  0.0000)
  58 H      6.695353    6.564504   20.952150    ( 0.0000,  0.0000,  0.0000)
  59 H      2.816560    8.687882   20.055542    ( 0.0000,  0.0000,  0.0000)
  60 H      4.015842    8.764957   19.030943    ( 0.0000,  0.0000,  0.0000)
  61 H      0.614354    7.879129   20.419252    ( 0.0000,  0.0000,  0.0000)
  62 H      0.980896    8.503793   18.979095    ( 0.0000,  0.0000,  0.0000)
  63 H      4.682542    5.608709   20.240028    ( 0.0000,  0.0000,  0.0000)
  64 H      4.530995    7.151084   20.532061    ( 0.0000,  0.0000,  0.0000)
  65 O      7.456690    2.127062   20.004281    ( 0.0000,  0.0000,  0.0000)
  66 O      3.862833    3.889101   19.237393    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103066    8.697593   19.947059    ( 0.0000,  0.0000,  0.0000)
  68 O      4.809834    2.269227   20.882655    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.019376    6.720488   21.070544    ( 0.0000,  0.0000,  0.0000)
  70 O      3.836481    8.721377   20.008033    ( 0.0000,  0.0000,  0.0000)
  71 O      1.251561    4.435571   19.921533    ( 0.0000,  0.0000,  0.0000)
  72 O      5.006424    6.323755   20.838259    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:57:42  -5.59   +inf  -266.589432    3             
iter:   2  03:58:45  -6.20  -4.13  -266.589330    2             
iter:   3  03:59:48  -6.99  -4.17  -266.589123    2             
iter:   4  04:00:51  -6.02  -4.45  -266.588965    3             
iter:   5  04:01:54  -7.25  -4.95  -266.588976    2             
iter:   6  04:02:58  -8.25  -5.23  -266.588969    2             

Converged after 6 iterations.

Dipole moment: (34.802847, 24.956015, -0.062960) |e|*Ang

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

Kinetic:       -620.141083
Potential:     +464.907635
External:        +0.000000
XC:            -122.019142
Entropy (-ST):   -0.550711
Local:          +10.938975
--------------------------
Free energy:   -266.864325
Extrapolated:  -266.588969

Fermi level: -2.37276

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.61321    0.22929
  0   295     -2.58422    0.22308
  0   296     -2.55485    0.21517
  0   297     -2.41102    0.14863

  1   294     -2.67927    0.23886
  1   295     -2.65228    0.23560
  1   296     -2.61278    0.22921
  1   297     -2.49331    0.19238



Forces in eV/Ang:
  0 Cu    0.00058    0.00170    0.04212
  1 Cu    0.00155   -0.00038    0.04732
  2 Cu   -0.00045   -0.00079    0.04128
  3 Cu    0.00230    0.00134    0.04505
  4 Cu    0.00629    0.00593   -0.01001
  5 Cu    0.00334    0.02414   -0.01364
  6 Cu   -0.00224   -0.00077   -0.01670
  7 Cu    0.00241    0.01993    0.00202
  8 Cu   -0.01422   -0.00782   -0.01050
  9 Cu   -0.00879   -0.00526   -0.01238
 10 Cu   -0.00338   -0.00706   -0.00837
 11 Cu    0.00312   -0.00388   -0.01103
 12 Cu   -0.01256   -0.01528    0.01512
 13 Cu    0.03910   -0.05557   -0.12208
 14 Cu   -0.01019    0.05131   -0.19403
 15 Cu   -0.00683   -0.01641   -0.05105
 16 Cu    0.00055    0.00159    0.04397
 17 Cu    0.00216    0.00028    0.03791
 18 Cu   -0.00002    0.00144    0.04151
 19 Cu    0.00067    0.00070    0.04133
 20 Cu   -0.00129    0.00564   -0.01687
 21 Cu    0.00027    0.01405   -0.01072
 22 Cu   -0.00569    0.01731   -0.02471
 23 Cu   -0.00142    0.03100   -0.03769
 24 Cu    0.00240    0.00147    0.00464
 25 Cu    0.00262   -0.00086    0.00192
 26 Cu   -0.00053   -0.00335    0.00355
 27 Cu   -0.00012   -0.01301    0.01038
 28 Cu    0.00746   -0.01207    0.01200
 29 Cu   -0.00437   -0.00554    0.01224
 30 Cu    0.00136    0.00188    0.04505
 31 Cu   -0.00275   -0.00053    0.04105
 32 Cu   -0.00516    0.02590    0.01786
 33 Cu   -0.00186    0.00585   -0.03897
 34 Cu    0.01868   -0.01201   -0.02353
 35 Cu    0.00263    0.00007    0.00120
 36 Cu    0.01091   -0.01049    0.02630
 37 Cu   -0.00098   -0.00262    0.01482
 38 Cu    0.00103    0.00488    0.04175
 39 Cu   -0.00162    0.00003    0.04428
 40 Cu   -0.00514    0.01819   -0.02692
 41 Cu    0.00742    0.00304   -0.01887
 42 Cu    0.00812    0.01545   -0.02851
 43 Cu   -0.00291   -0.00169    0.00343
 44 Cu   -0.00352   -0.00016    0.00559
 45 Cu   -0.00114    0.00320    0.02175
 46 Cu   -0.00147    0.00023    0.02012
 47 Cu   -0.00402   -0.00369    0.01265
 48 H    -0.03932    0.00494    0.00710
 49 H     0.04707    0.01809   -0.04286
 50 H    -0.03142    0.09086   -0.15920
 51 H    -0.07814   -0.05389   -0.18538
 52 H    -0.07795    0.18613    1.11859
 53 H     0.05121   -0.00111   -0.01963
 54 H     0.08388   -0.00789   -0.02683
 55 H    -0.08606    0.06316   -0.16102
 56 H     0.15638   -0.35095   -0.00511
 57 H     0.00518   -0.02799   -0.01531
 58 H     0.01258   -0.02009   -0.00786
 59 H     0.00674    0.01702   -0.00744
 60 H     0.00327   -0.00347   -0.01839
 61 H     0.02313    0.03556   -0.02285
 62 H     0.01363    0.02564   -0.01513
 63 H     0.04214    0.07678   -0.05509
 64 H    -0.00954    0.03402   -0.01617
 65 O    -0.05227    0.00336    0.00616
 66 O    -0.06502   -0.29176   -0.27280
 67 O     0.00256    0.01845    0.00392
 68 O    -0.09546    0.16608   -0.40301
 69 O    -0.01029   -0.03706    0.02402
 70 O     0.00837    0.05081    0.00889
 71 O     0.13625   -0.05067   -0.03753
 72 O    -0.05992    0.01159    0.04300

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.169499    1.502206   14.202437    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448213    3.719245   14.192058    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736315    1.501856   14.206674    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022722    3.718134   14.199845    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.310134    4.475965   16.300019    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.006227    2.267450   16.363242    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733370    4.468868   16.288021    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451795    2.257417   16.326579    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734415    5.942218   14.201474    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020647    8.175657   14.195479    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304562    5.946522   14.200364    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586279    8.178258   14.196159    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592925    6.707531   16.296495    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.299610    8.939070   16.306433    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020009    6.707034   16.288188    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294087    1.501603   14.211704    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587717    3.719482   14.191515    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158638    4.478251   16.278897    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586582    2.250885   16.297710    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164864    5.950003   14.191532    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450180    8.175659   14.190174    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733163    8.928656   16.287547    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446437    6.703611   16.289575    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164247    8.931995   16.284838    ( 0.0000,  0.0000,  0.0000)
  48 H      0.275712    1.249157   20.083757    ( 0.0000,  0.0000,  0.0000)
  49 H      7.177768    2.113802   19.048132    ( 0.0000,  0.0000,  0.0000)
  50 H      5.812146    2.183052   20.771649    ( 0.0000,  0.0000,  0.0000)
  51 H      2.879997    4.068057   19.506723    ( 0.0000,  0.0000,  0.0000)
  52 H      3.896026    3.601903   18.192214    ( 0.0000,  0.0000,  0.0000)
  53 H      0.734738    3.567633   20.057392    ( 0.0000,  0.0000,  0.0000)
  54 H      0.915291    4.734045   19.031428    ( 0.0000,  0.0000,  0.0000)
  55 H      4.459171    1.333174   20.695169    ( 0.0000,  0.0000,  0.0000)
  56 H      4.305755    3.115111   19.978104    ( 0.0000,  0.0000,  0.0000)
  57 H      0.425277    5.864096   20.827512    ( 0.0000,  0.0000,  0.0000)
  58 H      6.695316    6.564442   20.952100    ( 0.0000,  0.0000,  0.0000)
  59 H      2.816536    8.687922   20.055506    ( 0.0000,  0.0000,  0.0000)
  60 H      4.015798    8.764937   19.030894    ( 0.0000,  0.0000,  0.0000)
  61 H      0.614337    7.879127   20.419257    ( 0.0000,  0.0000,  0.0000)
  62 H      0.980900    8.503794   18.979111    ( 0.0000,  0.0000,  0.0000)
  63 H      4.682437    5.608658   20.240029    ( 0.0000,  0.0000,  0.0000)
  64 H      4.530946    7.151041   20.532043    ( 0.0000,  0.0000,  0.0000)
  65 O      7.456687    2.127092   20.004201    ( 0.0000,  0.0000,  0.0000)
  66 O      3.862874    3.889310   19.237406    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103021    8.697586   19.947055    ( 0.0000,  0.0000,  0.0000)
  68 O      4.809897    2.269190   20.882704    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.019362    6.720355   21.070562    ( 0.0000,  0.0000,  0.0000)
  70 O      3.836476    8.721359   20.007944    ( 0.0000,  0.0000,  0.0000)
  71 O      1.251704    4.435509   19.921500    ( 0.0000,  0.0000,  0.0000)
  72 O      5.006298    6.323714   20.838292    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:04:38  -6.63   +inf  -266.588888    2             
iter:   2  04:05:42  -6.92  -4.42  -266.588821    2             
iter:   3  04:06:45  -7.63  -4.55  -266.588829    2             

Converged after 3 iterations.

Dipole moment: (34.802479, 24.956559, -0.063314) |e|*Ang

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

Kinetic:       -620.182375
Potential:     +464.946119
External:        +0.000000
XC:            -122.016275
Entropy (-ST):   -0.550728
Local:          +10.939067
--------------------------
Free energy:   -266.864193
Extrapolated:  -266.588829

Fermi level: -2.37275

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.61323    0.22930
  0   295     -2.58421    0.22308
  0   296     -2.55484    0.21517
  0   297     -2.41103    0.14864

  1   294     -2.67927    0.23886
  1   295     -2.65229    0.23561
  1   296     -2.61279    0.22921
  1   297     -2.49336    0.19240



Forces in eV/Ang:
  0 Cu    0.00052    0.00104    0.04280
  1 Cu    0.00134   -0.00105    0.04819
  2 Cu   -0.00024   -0.00143    0.04213
  3 Cu    0.00244    0.00061    0.04587
  4 Cu    0.00638    0.00568   -0.00961
  5 Cu    0.00349    0.02364   -0.01395
  6 Cu   -0.00231   -0.00071   -0.01615
  7 Cu    0.00234    0.01942    0.00198
  8 Cu   -0.01433   -0.00760   -0.00923
  9 Cu   -0.00823   -0.00502   -0.00973
 10 Cu   -0.00296   -0.00631   -0.00659
 11 Cu    0.00301   -0.00362   -0.00807
 12 Cu   -0.01339   -0.01562    0.01474
 13 Cu    0.03920   -0.05474   -0.12215
 14 Cu   -0.00966    0.05074   -0.19281
 15 Cu   -0.00650   -0.01562   -0.05125
 16 Cu    0.00047    0.00238    0.04494
 17 Cu    0.00217    0.00086    0.03890
 18 Cu   -0.00005    0.00212    0.04207
 19 Cu    0.00053    0.00137    0.04200
 20 Cu   -0.00132    0.00555   -0.01712
 21 Cu    0.00053    0.01465   -0.01031
 22 Cu   -0.00586    0.01785   -0.02424
 23 Cu   -0.00100    0.03002   -0.03591
 24 Cu    0.00239    0.00128    0.00560
 25 Cu    0.00263   -0.00110    0.00298
 26 Cu   -0.00093   -0.00340    0.00465
 27 Cu   -0.00059   -0.01367    0.00970
 28 Cu    0.00724   -0.01173    0.01160
 29 Cu   -0.00426   -0.00679    0.01161
 30 Cu    0.00121    0.00122    0.04602
 31 Cu   -0.00267   -0.00113    0.04203
 32 Cu   -0.00526    0.02522    0.01761
 33 Cu   -0.00190    0.00588   -0.03865
 34 Cu    0.01845   -0.01172   -0.02199
 35 Cu    0.00236    0.00051    0.00272
 36 Cu    0.01146   -0.01106    0.02599
 37 Cu   -0.00131   -0.00156    0.01528
 38 Cu    0.00115    0.00558    0.04270
 39 Cu   -0.00150    0.00068    0.04487
 40 Cu   -0.00528    0.01812   -0.02742
 41 Cu    0.00758    0.00326   -0.01935
 42 Cu    0.00802    0.01601   -0.02836
 43 Cu   -0.00332   -0.00198    0.00440
 44 Cu   -0.00304   -0.00031    0.00641
 45 Cu   -0.00069    0.00427    0.02138
 46 Cu   -0.00089   -0.00085    0.01945
 47 Cu   -0.00415   -0.00323    0.01222
 48 H    -0.03956    0.00528    0.00686
 49 H     0.04714    0.01815   -0.04351
 50 H    -0.03093    0.09040   -0.15865
 51 H    -0.07741   -0.05357   -0.18534
 52 H    -0.07761    0.18673    1.11852
 53 H     0.05179   -0.00109   -0.02000
 54 H     0.08403   -0.00751   -0.02825
 55 H    -0.08564    0.06292   -0.16065
 56 H     0.15533   -0.34875   -0.00699
 57 H     0.00645   -0.03102   -0.01587
 58 H     0.01403   -0.02055   -0.00769
 59 H     0.00743    0.01703   -0.00782
 60 H     0.00344   -0.00347   -0.02061
 61 H     0.02330    0.03547   -0.02306
 62 H     0.01337    0.02535   -0.01627
 63 H     0.04178    0.07721   -0.05455
 64 H    -0.01034    0.03444   -0.01652
 65 O    -0.05058    0.00235    0.00699
 66 O    -0.05622   -0.29641   -0.26885
 67 O     0.00188    0.01752    0.00438
 68 O    -0.09194    0.15818   -0.39379
 69 O    -0.01323   -0.03759    0.02430
 70 O     0.00618    0.05067    0.00936
 71 O     0.13802   -0.05070   -0.03927
 72 O    -0.06196    0.01080    0.04366

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.169504    1.502214   14.202448    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448191    3.719239   14.191991    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736299    1.501823   14.206660    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022720    3.718125   14.199747    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.310122    4.475936   16.300045    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.006190    2.267486   16.363219    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733361    4.468853   16.287908    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451807    2.257452   16.326582    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734409    5.942267   14.201444    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020667    8.175657   14.195468    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304539    5.946490   14.200399    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586275    8.178230   14.196119    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592905    6.707501   16.296441    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.299598    8.939091   16.306357    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019993    6.707026   16.288187    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294067    1.501598   14.211697    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587700    3.719470   14.191543    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158602    4.478230   16.278899    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586566    2.250848   16.297626    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164877    5.949972   14.191556    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450142    8.175656   14.190154    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733152    8.928623   16.287488    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446415    6.703595   16.289567    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164232    8.932022   16.284765    ( 0.0000,  0.0000,  0.0000)
  48 H      0.275613    1.249153   20.083762    ( 0.0000,  0.0000,  0.0000)
  49 H      7.177827    2.113788   19.048025    ( 0.0000,  0.0000,  0.0000)
  50 H      5.812203    2.182943   20.771820    ( 0.0000,  0.0000,  0.0000)
  51 H      2.879978    4.068326   19.506697    ( 0.0000,  0.0000,  0.0000)
  52 H      3.896159    3.601837   18.192332    ( 0.0000,  0.0000,  0.0000)
  53 H      0.734741    3.567625   20.057393    ( 0.0000,  0.0000,  0.0000)
  54 H      0.915447    4.734053   19.031454    ( 0.0000,  0.0000,  0.0000)
  55 H      4.459193    1.333176   20.695243    ( 0.0000,  0.0000,  0.0000)
  56 H      4.305679    3.115554   19.977872    ( 0.0000,  0.0000,  0.0000)
  57 H      0.425252    5.863994   20.827534    ( 0.0000,  0.0000,  0.0000)
  58 H      6.695284    6.564365   20.952041    ( 0.0000,  0.0000,  0.0000)
  59 H      2.816514    8.687972   20.055461    ( 0.0000,  0.0000,  0.0000)
  60 H      4.015745    8.764912   19.030818    ( 0.0000,  0.0000,  0.0000)
  61 H      0.614319    7.879125   20.419261    ( 0.0000,  0.0000,  0.0000)
  62 H      0.980904    8.503794   18.979123    ( 0.0000,  0.0000,  0.0000)
  63 H      4.682309    5.608603   20.240035    ( 0.0000,  0.0000,  0.0000)
  64 H      4.530880    7.150995   20.532018    ( 0.0000,  0.0000,  0.0000)
  65 O      7.456688    2.127126   20.004107    ( 0.0000,  0.0000,  0.0000)
  66 O      3.862942    3.889560   19.237427    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102965    8.697578   19.947060    ( 0.0000,  0.0000,  0.0000)
  68 O      4.809980    2.269131   20.882780    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.019375    6.720205   21.070587    ( 0.0000,  0.0000,  0.0000)
  70 O      3.836457    8.721337   20.007847    ( 0.0000,  0.0000,  0.0000)
  71 O      1.251888    4.435424   19.921464    ( 0.0000,  0.0000,  0.0000)
  72 O      5.006138    6.323648   20.838332    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:11:45  -5.75   +inf  -266.589044    2             
iter:   2  04:12:48  -6.07  -4.01  -266.588972    2             
iter:   3  04:13:51  -6.74  -4.15  -266.588715    2             
iter:   4  04:14:54  -6.92  -4.71  -266.588671    2             
iter:   5  04:15:57  -7.18  -4.93  -266.588665    2             
iter:   6  04:17:00  -7.99  -5.19  -266.588657    2             

Converged after 6 iterations.

Dipole moment: (34.804382, 24.956538, -0.063468) |e|*Ang

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

Kinetic:       -620.125263
Potential:     +464.895937
External:        +0.000000
XC:            -122.022637
Entropy (-ST):   -0.550724
Local:          +10.938667
--------------------------
Free energy:   -266.864019
Extrapolated:  -266.588657

Fermi level: -2.37299

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.61347    0.22930
  0   295     -2.58444    0.22308
  0   296     -2.55508    0.21517
  0   297     -2.41125    0.14863

  1   294     -2.67951    0.23886
  1   295     -2.65253    0.23561
  1   296     -2.61301    0.22921
  1   297     -2.49356    0.19238



Forces in eV/Ang:
  0 Cu    0.00051    0.00143    0.04293
  1 Cu    0.00140   -0.00082    0.04818
  2 Cu   -0.00028   -0.00105    0.04225
  3 Cu    0.00236    0.00087    0.04591
  4 Cu    0.00624    0.00552   -0.01032
  5 Cu    0.00338    0.02398   -0.01436
  6 Cu   -0.00196   -0.00082   -0.01685
  7 Cu    0.00236    0.01969    0.00150
  8 Cu   -0.01418   -0.00755   -0.01090
  9 Cu   -0.00833   -0.00511   -0.01125
 10 Cu   -0.00309   -0.00635   -0.00798
 11 Cu    0.00292   -0.00373   -0.00959
 12 Cu   -0.01327   -0.01541    0.01456
 13 Cu    0.03888   -0.05542   -0.12198
 14 Cu   -0.01013    0.05097   -0.19330
 15 Cu   -0.00643   -0.01618   -0.05097
 16 Cu    0.00054    0.00198    0.04497
 17 Cu    0.00219    0.00059    0.03903
 18 Cu   -0.00008    0.00174    0.04207
 19 Cu    0.00056    0.00109    0.04213
 20 Cu   -0.00124    0.00542   -0.01735
 21 Cu    0.00067    0.01453   -0.01093
 22 Cu   -0.00579    0.01758   -0.02450
 23 Cu   -0.00117    0.03001   -0.03715
 24 Cu    0.00221    0.00137    0.00445
 25 Cu    0.00282   -0.00106    0.00143
 26 Cu   -0.00080   -0.00351    0.00347
 27 Cu   -0.00018   -0.01294    0.01045
 28 Cu    0.00728   -0.01221    0.01236
 29 Cu   -0.00443   -0.00610    0.01191
 30 Cu    0.00127    0.00161    0.04608
 31 Cu   -0.00266   -0.00088    0.04211
 32 Cu   -0.00518    0.02573    0.01726
 33 Cu   -0.00214    0.00578   -0.03923
 34 Cu    0.01837   -0.01168   -0.02369
 35 Cu    0.00246    0.00054    0.00075
 36 Cu    0.01169   -0.01069    0.02600
 37 Cu   -0.00114   -0.00206    0.01551
 38 Cu    0.00110    0.00519    0.04274
 39 Cu   -0.00155    0.00039    0.04501
 40 Cu   -0.00535    0.01800   -0.02766
 41 Cu    0.00755    0.00333   -0.01970
 42 Cu    0.00781    0.01578   -0.02890
 43 Cu   -0.00342   -0.00194    0.00295
 44 Cu   -0.00303   -0.00023    0.00544
 45 Cu   -0.00101    0.00402    0.02184
 46 Cu   -0.00122   -0.00023    0.01995
 47 Cu   -0.00398   -0.00388    0.01306
 48 H    -0.03896    0.00543    0.00683
 49 H     0.04663    0.01822   -0.04312
 50 H    -0.03159    0.09069   -0.15952
 51 H    -0.07729   -0.05512   -0.18503
 52 H    -0.07813    0.18721    1.11660
 53 H     0.05274   -0.00060   -0.02025
 54 H     0.08318   -0.00741   -0.02880
 55 H    -0.08533    0.06333   -0.16106
 56 H     0.15598   -0.35145   -0.00450
 57 H     0.00714   -0.03232   -0.01643
 58 H     0.01487   -0.02032   -0.00717
 59 H     0.00814    0.01684   -0.00753
 60 H     0.00374   -0.00320   -0.02130
 61 H     0.02342    0.03531   -0.02309
 62 H     0.01312    0.02509   -0.01678
 63 H     0.04264    0.07784   -0.05429
 64 H    -0.01037    0.03508   -0.01667
 65 O    -0.05094    0.00313    0.00738
 66 O    -0.06507   -0.29035   -0.27307
 67 O     0.00277    0.01830    0.00664
 68 O    -0.09584    0.16610   -0.40270
 69 O    -0.01806   -0.03139    0.02438
 70 O     0.00515    0.05023    0.01339
 71 O     0.13516   -0.05249   -0.03518
 72 O    -0.05857    0.00878    0.04190

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.169511    1.502224   14.202459    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448165    3.719231   14.191911    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736280    1.501784   14.206642    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022716    3.718115   14.199630    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.310106    4.475901   16.300075    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.006146    2.267528   16.363192    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733349    4.468835   16.287775    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451822    2.257494   16.326586    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734401    5.942324   14.201408    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020690    8.175655   14.195452    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304512    5.946450   14.200438    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586269    8.178197   14.196069    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592880    6.707466   16.296378    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.299584    8.939115   16.306266    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019972    6.707016   16.288185    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294041    1.501593   14.211686    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587680    3.719456   14.191575    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158558    4.478203   16.278901    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586548    2.250803   16.297525    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164891    5.949933   14.191583    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450096    8.175652   14.190130    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733137    8.928584   16.287418    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446389    6.703576   16.289558    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164214    8.932054   16.284678    ( 0.0000,  0.0000,  0.0000)
  48 H      0.275491    1.249150   20.083767    ( 0.0000,  0.0000,  0.0000)
  49 H      7.177898    2.113770   19.047889    ( 0.0000,  0.0000,  0.0000)
  50 H      5.812274    2.182808   20.772031    ( 0.0000,  0.0000,  0.0000)
  51 H      2.879954    4.068653   19.506667    ( 0.0000,  0.0000,  0.0000)
  52 H      3.896322    3.601759   18.192471    ( 0.0000,  0.0000,  0.0000)
  53 H      0.734751    3.567620   20.057393    ( 0.0000,  0.0000,  0.0000)
  54 H      0.915638    4.734066   19.031476    ( 0.0000,  0.0000,  0.0000)
  55 H      4.459222    1.333179   20.695337    ( 0.0000,  0.0000,  0.0000)
  56 H      4.305586    3.116096   19.977588    ( 0.0000,  0.0000,  0.0000)
  57 H      0.425232    5.863843   20.827553    ( 0.0000,  0.0000,  0.0000)
  58 H      6.695260    6.564269   20.951972    ( 0.0000,  0.0000,  0.0000)
  59 H      2.816495    8.688034   20.055403    ( 0.0000,  0.0000,  0.0000)
  60 H      4.015682    8.764882   19.030707    ( 0.0000,  0.0000,  0.0000)
  61 H      0.614298    7.879122   20.419266    ( 0.0000,  0.0000,  0.0000)
  62 H      0.980906    8.503791   18.979129    ( 0.0000,  0.0000,  0.0000)
  63 H      4.682155    5.608543   20.240048    ( 0.0000,  0.0000,  0.0000)
  64 H      4.530793    7.150945   20.531983    ( 0.0000,  0.0000,  0.0000)
  65 O      7.456693    2.127168   20.003995    ( 0.0000,  0.0000,  0.0000)
  66 O      3.863023    3.889872   19.237448    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102897    8.697568   19.947081    ( 0.0000,  0.0000,  0.0000)
  68 O      4.810081    2.269061   20.882871    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.019429    6.720051   21.070623    ( 0.0000,  0.0000,  0.0000)
  70 O      3.836419    8.721307   20.007749    ( 0.0000,  0.0000,  0.0000)
  71 O      1.252114    4.435307   19.921434    ( 0.0000,  0.0000,  0.0000)
  72 O      5.005947    6.323547   20.838375    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:18:41  -6.05   +inf  -266.588653    2             
iter:   2  04:19:44  -6.58  -4.32  -266.588499    2             
iter:   3  04:20:47  -7.41  -4.36  -266.588479    2             

Converged after 3 iterations.

Dipole moment: (34.809587, 24.954764, -0.063287) |e|*Ang

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

Kinetic:       -620.229931
Potential:     +464.991010
External:        +0.000000
XC:            -122.012463
Entropy (-ST):   -0.550689
Local:          +10.938249
--------------------------
Free energy:   -266.863824
Extrapolated:  -266.588479

Fermi level: -2.37350

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.61394    0.22929
  0   295     -2.58495    0.22307
  0   296     -2.55558    0.21516
  0   297     -2.41174    0.14861

  1   294     -2.68003    0.23886
  1   295     -2.65307    0.23561
  1   296     -2.61352    0.22921
  1   297     -2.49396    0.19233



Forces in eV/Ang:
  0 Cu    0.00072    0.00199    0.03935
  1 Cu    0.00182    0.00032    0.04446
  2 Cu   -0.00079   -0.00062    0.03822
  3 Cu    0.00227    0.00206    0.04222
  4 Cu    0.00628    0.00626   -0.01014
  5 Cu    0.00308    0.02418   -0.01207
  6 Cu   -0.00257   -0.00091   -0.01668
  7 Cu    0.00252    0.02015    0.00314
  8 Cu   -0.01492   -0.00876   -0.00936
  9 Cu   -0.00870   -0.00534   -0.01020
 10 Cu   -0.00358   -0.00696   -0.00736
 11 Cu    0.00306   -0.00385   -0.00815
 12 Cu   -0.01233   -0.01501    0.01385
 13 Cu    0.04052   -0.05596   -0.12390
 14 Cu   -0.00956    0.05161   -0.19341
 15 Cu   -0.00819   -0.01723   -0.05366
 16 Cu    0.00047    0.00110    0.04074
 17 Cu    0.00208   -0.00005    0.03453
 18 Cu    0.00014    0.00114    0.03925
 19 Cu    0.00088    0.00012    0.03854
 20 Cu   -0.00165    0.00581   -0.01574
 21 Cu   -0.00063    0.01380   -0.01072
 22 Cu   -0.00557    0.01695   -0.02407
 23 Cu   -0.00166    0.03090   -0.03625
 24 Cu    0.00180    0.00108    0.00624
 25 Cu    0.00263    0.00039    0.00316
 26 Cu   -0.00014   -0.00225    0.00606
 27 Cu   -0.00039   -0.01272    0.00859
 28 Cu    0.00772   -0.01263    0.00959
 29 Cu   -0.00383   -0.00577    0.01021
 30 Cu    0.00155    0.00210    0.04187
 31 Cu   -0.00298   -0.00008    0.03769
 32 Cu   -0.00508    0.02588    0.01942
 33 Cu   -0.00160    0.00580   -0.03836
 34 Cu    0.01979   -0.01261   -0.02213
 35 Cu    0.00300   -0.00048    0.00262
 36 Cu    0.01055   -0.01072    0.02453
 37 Cu   -0.00080   -0.00148    0.01391
 38 Cu    0.00096    0.00456    0.03857
 39 Cu   -0.00175   -0.00050    0.04165
 40 Cu   -0.00455    0.01826   -0.02542
 41 Cu    0.00714    0.00287   -0.01736
 42 Cu    0.00888    0.01538   -0.02804
 43 Cu   -0.00270   -0.00031    0.00448
 44 Cu   -0.00313   -0.00040    0.00710
 45 Cu   -0.00119    0.00337    0.01931
 46 Cu   -0.00122    0.00044    0.01745
 47 Cu   -0.00407   -0.00417    0.00991
 48 H    -0.03911    0.00545    0.00675
 49 H     0.04718    0.01817   -0.04339
 50 H    -0.03044    0.08961   -0.15811
 51 H    -0.07655   -0.05425   -0.18433
 52 H    -0.07733    0.18780    1.11648
 53 H     0.05356   -0.00110   -0.02041
 54 H     0.08438   -0.00752   -0.02888
 55 H    -0.08479    0.06225   -0.16003
 56 H     0.15435   -0.34775   -0.00724
 57 H     0.00628   -0.03208   -0.01571
 58 H     0.01454   -0.02112   -0.00703
 59 H     0.00806    0.01678   -0.00769
 60 H     0.00308   -0.00359   -0.02108
 61 H     0.02356    0.03563   -0.02321
 62 H     0.01301    0.02504   -0.01615
 63 H     0.04115    0.07680   -0.05460
 64 H    -0.01095    0.03406   -0.01652
 65 O    -0.04810    0.00078    0.00945
 66 O    -0.04901   -0.29855   -0.26133
 67 O     0.00137    0.01719    0.00744
 68 O    -0.08925    0.15153   -0.38461
 69 O    -0.02128   -0.03371    0.02556
 70 O     0.00241    0.04958    0.01438
 71 O     0.14105   -0.05203   -0.03786
 72 O    -0.06401    0.00831    0.04400

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.169518    1.502234   14.202474    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448134    3.719222   14.191818    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736256    1.501736   14.206621    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022711    3.718103   14.199492    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.310088    4.475860   16.300110    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.006098    2.267575   16.363154    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733336    4.468817   16.287616    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451833    2.257540   16.326585    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734391    5.942393   14.201367    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020716    8.175653   14.195436    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304478    5.946406   14.200489    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586264    8.178160   14.196014    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592849    6.707426   16.296297    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.299567    8.939144   16.306150    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019947    6.707005   16.288180    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294013    1.501585   14.211676    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587656    3.719437   14.191615    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158503    4.478172   16.278901    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586525    2.250750   16.297400    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164909    5.949891   14.191618    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450040    8.175646   14.190103    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733119    8.928535   16.287326    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446357    6.703555   16.289541    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164192    8.932090   16.284566    ( 0.0000,  0.0000,  0.0000)
  48 H      0.275342    1.249148   20.083772    ( 0.0000,  0.0000,  0.0000)
  49 H      7.177987    2.113748   19.047718    ( 0.0000,  0.0000,  0.0000)
  50 H      5.812363    2.182639   20.772292    ( 0.0000,  0.0000,  0.0000)
  51 H      2.879924    4.069051   19.506629    ( 0.0000,  0.0000,  0.0000)
  52 H      3.896524    3.601668   18.192655    ( 0.0000,  0.0000,  0.0000)
  53 H      0.734773    3.567619   20.057389    ( 0.0000,  0.0000,  0.0000)
  54 H      0.915877    4.734083   19.031494    ( 0.0000,  0.0000,  0.0000)
  55 H      4.459262    1.333181   20.695454    ( 0.0000,  0.0000,  0.0000)
  56 H      4.305473    3.116755   19.977237    ( 0.0000,  0.0000,  0.0000)
  57 H      0.425218    5.863633   20.827572    ( 0.0000,  0.0000,  0.0000)
  58 H      6.695245    6.564150   20.951891    ( 0.0000,  0.0000,  0.0000)
  59 H      2.816481    8.688111   20.055332    ( 0.0000,  0.0000,  0.0000)
  60 H      4.015605    8.764844   19.030553    ( 0.0000,  0.0000,  0.0000)
  61 H      0.614275    7.879119   20.419270    ( 0.0000,  0.0000,  0.0000)
  62 H      0.980906    8.503784   18.979128    ( 0.0000,  0.0000,  0.0000)
  63 H      4.681967    5.608476   20.240068    ( 0.0000,  0.0000,  0.0000)
  64 H      4.530680    7.150891   20.531937    ( 0.0000,  0.0000,  0.0000)
  65 O      7.456708    2.127212   20.003867    ( 0.0000,  0.0000,  0.0000)
  66 O      3.863160    3.890231   19.237496    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102811    8.697555   19.947123    ( 0.0000,  0.0000,  0.0000)
  68 O      4.810219    2.268941   20.883023    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.019543    6.719883   21.070674    ( 0.0000,  0.0000,  0.0000)
  70 O      3.836352    8.721267   20.007653    ( 0.0000,  0.0000,  0.0000)
  71 O      1.252411    4.435153   19.921402    ( 0.0000,  0.0000,  0.0000)
  72 O      5.005702    6.323403   20.838431    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:24:43  -5.09   +inf  -266.589079    2             
iter:   2  04:25:46  -6.28  -4.09  -266.588465    2             
iter:   3  04:26:49  -6.40  -4.32  -266.588321    2             
iter:   4  04:27:52  -5.93  -4.42  -266.588177    2             
iter:   5  04:28:55  -7.68  -4.97  -266.588179    2             

Converged after 5 iterations.

Dipole moment: (34.818915, 24.956457, -0.064648) |e|*Ang

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

Kinetic:       -620.137835
Potential:     +464.908752
External:        +0.000000
XC:            -122.021806
Entropy (-ST):   -0.550716
Local:          +10.938068
--------------------------
Free energy:   -266.863537
Extrapolated:  -266.588179

Fermi level: -2.37394

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.61441    0.22930
  0   295     -2.58534    0.22307
  0   296     -2.55599    0.21516
  0   297     -2.41217    0.14861

  1   294     -2.68047    0.23886
  1   295     -2.65353    0.23561
  1   296     -2.61394    0.22921
  1   297     -2.49447    0.19237



Forces in eV/Ang:
  0 Cu    0.00055    0.00133    0.04254
  1 Cu    0.00147   -0.00094    0.04786
  2 Cu   -0.00036   -0.00121    0.04186
  3 Cu    0.00234    0.00078    0.04559
  4 Cu    0.00619    0.00540   -0.01075
  5 Cu    0.00327    0.02385   -0.01459
  6 Cu   -0.00176   -0.00084   -0.01716
  7 Cu    0.00242    0.01951    0.00122
  8 Cu   -0.01433   -0.00776   -0.01109
  9 Cu   -0.00796   -0.00496   -0.00981
 10 Cu   -0.00297   -0.00578   -0.00739
 11 Cu    0.00273   -0.00354   -0.00764
 12 Cu   -0.01359   -0.01523    0.01507
 13 Cu    0.03900   -0.05591   -0.12087
 14 Cu   -0.01010    0.05081   -0.19151
 15 Cu   -0.00646   -0.01659   -0.05031
 16 Cu    0.00059    0.00212    0.04473
 17 Cu    0.00216    0.00069    0.03874
 18 Cu   -0.00004    0.00190    0.04186
 19 Cu    0.00065    0.00119    0.04184
 20 Cu   -0.00131    0.00519   -0.01757
 21 Cu    0.00071    0.01490   -0.01126
 22 Cu   -0.00583    0.01772   -0.02431
 23 Cu   -0.00112    0.02926   -0.03643
 24 Cu    0.00176    0.00105    0.00478
 25 Cu    0.00303   -0.00067    0.00113
 26 Cu   -0.00081   -0.00337    0.00419
 27 Cu   -0.00011   -0.01252    0.01179
 28 Cu    0.00711   -0.01272    0.01393
 29 Cu   -0.00431   -0.00615    0.01257
 30 Cu    0.00129    0.00145    0.04571
 31 Cu   -0.00271   -0.00100    0.04181
 32 Cu   -0.00520    0.02558    0.01707
 33 Cu   -0.00236    0.00579   -0.03937
 34 Cu    0.01854   -0.01169   -0.02357
 35 Cu    0.00255    0.00081    0.00048
 36 Cu    0.01228   -0.01063    0.02678
 37 Cu   -0.00110   -0.00139    0.01752
 38 Cu    0.00103    0.00535    0.04249
 39 Cu   -0.00159    0.00051    0.04472
 40 Cu   -0.00535    0.01775   -0.02791
 41 Cu    0.00758    0.00341   -0.01998
 42 Cu    0.00779    0.01608   -0.02914
 43 Cu   -0.00372   -0.00154    0.00273
 44 Cu   -0.00245   -0.00044    0.00591
 45 Cu   -0.00099    0.00467    0.02332
 46 Cu   -0.00106   -0.00022    0.02058
 47 Cu   -0.00375   -0.00456    0.01463
 48 H    -0.03822    0.00515    0.00676
 49 H     0.04682    0.01831   -0.04200
 50 H    -0.03162    0.08974   -0.15894
 51 H    -0.07541   -0.05623   -0.18407
 52 H    -0.07770    0.18828    1.11375
 53 H     0.05406   -0.00182   -0.02056
 54 H     0.08412   -0.00787   -0.02815
 55 H    -0.08415    0.06284   -0.16037
 56 H     0.15530   -0.35118   -0.00412
 57 H     0.00436   -0.02867   -0.01483
 58 H     0.01168   -0.02167   -0.00696
 59 H     0.00688    0.01656   -0.00727
 60 H     0.00286   -0.00333   -0.01861
 61 H     0.02325    0.03511   -0.02301
 62 H     0.01288    0.02509   -0.01497
 63 H     0.04118    0.07580   -0.05571
 64 H    -0.01000    0.03292   -0.01595
 65 O    -0.04880    0.00255    0.00777
 66 O    -0.06007   -0.29248   -0.26863
 67 O     0.00207    0.01710    0.00628
 68 O    -0.09400    0.16100   -0.39551
 69 O    -0.01754   -0.03369    0.02340
 70 O     0.00463    0.04928    0.01276
 71 O     0.13676   -0.05144   -0.03659
 72 O    -0.06014    0.01163    0.04278

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.169527    1.502248   14.202489    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448099    3.719211   14.191712    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736227    1.501682   14.206597    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022701    3.718090   14.199333    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.310064    4.475810   16.300154    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.006042    2.267627   16.363114    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733318    4.468796   16.287435    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451845    2.257591   16.326590    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734379    5.942472   14.201322    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020746    8.175649   14.195416    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304438    5.946352   14.200547    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586257    8.178114   14.195948    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592813    6.707381   16.296206    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.299546    8.939176   16.306018    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019916    6.706991   16.288178    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.293978    1.501578   14.211660    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587626    3.719416   14.191661    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158440    4.478135   16.278904    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586498    2.250689   16.297255    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164928    5.949839   14.191657    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449975    8.175638   14.190070    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733096    8.928480   16.287222    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446318    6.703528   16.289527    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164166    8.932132   16.284440    ( 0.0000,  0.0000,  0.0000)
  48 H      0.275159    1.249147   20.083777    ( 0.0000,  0.0000,  0.0000)
  49 H      7.178099    2.113722   19.047507    ( 0.0000,  0.0000,  0.0000)
  50 H      5.812474    2.182427   20.772616    ( 0.0000,  0.0000,  0.0000)
  51 H      2.879893    4.069532   19.506583    ( 0.0000,  0.0000,  0.0000)
  52 H      3.896773    3.601562   18.192874    ( 0.0000,  0.0000,  0.0000)
  53 H      0.734810    3.567619   20.057382    ( 0.0000,  0.0000,  0.0000)
  54 H      0.916178    4.734105   19.031510    ( 0.0000,  0.0000,  0.0000)
  55 H      4.459317    1.333181   20.695602    ( 0.0000,  0.0000,  0.0000)
  56 H      4.305337    3.117552   19.976811    ( 0.0000,  0.0000,  0.0000)
  57 H      0.425203    5.863361   20.827593    ( 0.0000,  0.0000,  0.0000)
  58 H      6.695230    6.563999   20.951796    ( 0.0000,  0.0000,  0.0000)
  59 H      2.816468    8.688205   20.055243    ( 0.0000,  0.0000,  0.0000)
  60 H      4.015509    8.764799   19.030355    ( 0.0000,  0.0000,  0.0000)
  61 H      0.614249    7.879115   20.419273    ( 0.0000,  0.0000,  0.0000)
  62 H      0.980904    8.503772   18.979123    ( 0.0000,  0.0000,  0.0000)
  63 H      4.681735    5.608396   20.240092    ( 0.0000,  0.0000,  0.0000)
  64 H      4.530535    7.150824   20.531879    ( 0.0000,  0.0000,  0.0000)
  65 O      7.456736    2.127266   20.003713    ( 0.0000,  0.0000,  0.0000)
  66 O      3.863331    3.890671   19.237554    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102705    8.697537   19.947187    ( 0.0000,  0.0000,  0.0000)
  68 O      4.810388    2.268791   20.883217    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.019718    6.719700   21.070737    ( 0.0000,  0.0000,  0.0000)
  70 O      3.836255    8.721214   20.007554    ( 0.0000,  0.0000,  0.0000)
  71 O      1.252782    4.434954   19.921374    ( 0.0000,  0.0000,  0.0000)
  72 O      5.005401    6.323215   20.838498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:31:41  -6.18   +inf  -266.587922    2             
iter:   2  04:32:44  -7.11  -4.41  -266.587889    2             
iter:   3  04:33:47  -7.41  -4.62  -266.587847    2             

Converged after 3 iterations.

Dipole moment: (34.833260, 24.956514, -0.064076) |e|*Ang

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

Kinetic:       -620.203536
Potential:     +464.968841
External:        +0.000000
XC:            -122.015209
Entropy (-ST):   -0.550714
Local:          +10.937414
--------------------------
Free energy:   -266.863204
Extrapolated:  -266.587847

Fermi level: -2.37424

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.61473    0.22930
  0   295     -2.58569    0.22308
  0   296     -2.55630    0.21516
  0   297     -2.41244    0.14859

  1   294     -2.68076    0.23886
  1   295     -2.65378    0.23561
  1   296     -2.61421    0.22920
  1   297     -2.49462    0.19230



Forces in eV/Ang:
  0 Cu    0.00055    0.00199    0.04004
  1 Cu    0.00152    0.00015    0.04514
  2 Cu   -0.00043   -0.00055    0.03911
  3 Cu    0.00238    0.00183    0.04286
  4 Cu    0.00620    0.00575   -0.01163
  5 Cu    0.00312    0.02445   -0.01398
  6 Cu   -0.00230   -0.00098   -0.01793
  7 Cu    0.00238    0.02037    0.00154
  8 Cu   -0.01504   -0.00856   -0.01176
  9 Cu   -0.00835   -0.00529   -0.01105
 10 Cu   -0.00318   -0.00604   -0.00905
 11 Cu    0.00301   -0.00386   -0.00863
 12 Cu   -0.01247   -0.01492    0.01172
 13 Cu    0.04076   -0.05674   -0.12531
 14 Cu   -0.00987    0.05163   -0.19331
 15 Cu   -0.00842   -0.01782   -0.05500
 16 Cu    0.00034    0.00117    0.04150
 17 Cu    0.00220   -0.00003    0.03548
 18 Cu    0.00001    0.00110    0.03935
 19 Cu    0.00054    0.00021    0.03902
 20 Cu   -0.00166    0.00557   -0.01718
 21 Cu   -0.00028    0.01387   -0.01204
 22 Cu   -0.00567    0.01679   -0.02474
 23 Cu   -0.00153    0.02956   -0.03768
 24 Cu    0.00147    0.00134    0.00432
 25 Cu    0.00319    0.00026    0.00045
 26 Cu   -0.00037   -0.00196    0.00461
 27 Cu    0.00010   -0.01210    0.00817
 28 Cu    0.00786   -0.01313    0.00947
 29 Cu   -0.00393   -0.00564    0.00902
 30 Cu    0.00137    0.00218    0.04286
 31 Cu   -0.00279   -0.00015    0.03857
 32 Cu   -0.00504    0.02611    0.01782
 33 Cu   -0.00188    0.00569   -0.03981
 34 Cu    0.01967   -0.01230   -0.02435
 35 Cu    0.00295   -0.00006   -0.00031
 36 Cu    0.01134   -0.01059    0.02295
 37 Cu   -0.00065   -0.00115    0.01388
 38 Cu    0.00122    0.00452    0.03931
 39 Cu   -0.00152   -0.00042    0.04213
 40 Cu   -0.00467    0.01806   -0.02726
 41 Cu    0.00721    0.00333   -0.01939
 42 Cu    0.00861    0.01531   -0.02953
 43 Cu   -0.00343   -0.00046    0.00195
 44 Cu   -0.00244   -0.00021    0.00536
 45 Cu   -0.00129    0.00400    0.01888
 46 Cu   -0.00126    0.00063    0.01666
 47 Cu   -0.00403   -0.00481    0.01007
 48 H    -0.03773    0.00464    0.00683
 49 H     0.04772    0.01822   -0.04100
 50 H    -0.02914    0.08817   -0.15753
 51 H    -0.07229   -0.05624   -0.18342
 52 H    -0.07673    0.18944    1.11358
 53 H     0.05496   -0.00350   -0.02058
 54 H     0.08608   -0.00859   -0.02685
 55 H    -0.08386    0.05989   -0.15931
 56 H     0.15303   -0.34672   -0.00740
 57 H     0.00066   -0.02361   -0.01260
 58 H     0.00755   -0.02296   -0.00701
 59 H     0.00486    0.01627   -0.00699
 60 H     0.00138   -0.00393   -0.01486
 61 H     0.02305    0.03549   -0.02291
 62 H     0.01291    0.02538   -0.01235
 63 H     0.03891    0.07314   -0.05736
 64 H    -0.01005    0.03041   -0.01526
 65 O    -0.04615    0.00050    0.01038
 66 O    -0.04430   -0.30014   -0.25365
 67 O     0.00058    0.01564    0.00703
 68 O    -0.08608    0.14451   -0.37494
 69 O    -0.01791   -0.03868    0.02446
 70 O     0.00291    0.04867    0.01312
 71 O     0.14267   -0.05026   -0.03924
 72 O    -0.06641    0.01300    0.04533

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.169535    1.502264   14.202500    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448058    3.719199   14.191586    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736191    1.501620   14.206563    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022687    3.718074   14.199147    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.310037    4.475753   16.300194    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.005984    2.267680   16.363051    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733295    4.468777   16.287220    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451850    2.257644   16.326580    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734363    5.942562   14.201268    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020778    8.175644   14.195388    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304391    5.946292   14.200609    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586250    8.178064   14.195869    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592769    6.707331   16.296088    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.299522    8.939212   16.305850    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019879    6.706976   16.288164    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.293938    1.501568   14.211635    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587591    3.719391   14.191708    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158362    4.478091   16.278896    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586467    2.250618   16.297073    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164950    5.949782   14.191697    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449898    8.175629   14.190027    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733066    8.928414   16.287085    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446270    6.703499   16.289499    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164133    8.932178   16.284280    ( 0.0000,  0.0000,  0.0000)
  48 H      0.274937    1.249146   20.083783    ( 0.0000,  0.0000,  0.0000)
  49 H      7.178242    2.113691   19.047247    ( 0.0000,  0.0000,  0.0000)
  50 H      5.812619    2.182158   20.773018    ( 0.0000,  0.0000,  0.0000)
  51 H      2.879870    4.070107   19.506524    ( 0.0000,  0.0000,  0.0000)
  52 H      3.897081    3.601446   18.193169    ( 0.0000,  0.0000,  0.0000)
  53 H      0.734872    3.567616   20.057371    ( 0.0000,  0.0000,  0.0000)
  54 H      0.916567    4.734130   19.031529    ( 0.0000,  0.0000,  0.0000)
  55 H      4.459390    1.333169   20.695790    ( 0.0000,  0.0000,  0.0000)
  56 H      4.305174    3.118515   19.976283    ( 0.0000,  0.0000,  0.0000)
  57 H      0.425173    5.863035   20.827626    ( 0.0000,  0.0000,  0.0000)
  58 H      6.695200    6.563803   20.951684    ( 0.0000,  0.0000,  0.0000)
  59 H      2.816450    8.688321   20.055136    ( 0.0000,  0.0000,  0.0000)
  60 H      4.015383    8.764741   19.030115    ( 0.0000,  0.0000,  0.0000)
  61 H      0.614219    7.879112   20.419275    ( 0.0000,  0.0000,  0.0000)
  62 H      0.980899    8.503755   18.979124    ( 0.0000,  0.0000,  0.0000)
  63 H      4.681444    5.608290   20.240112    ( 0.0000,  0.0000,  0.0000)
  64 H      4.530354    7.150733   20.531809    ( 0.0000,  0.0000,  0.0000)
  65 O      7.456787    2.127321   20.003541    ( 0.0000,  0.0000,  0.0000)
  66 O      3.863603    3.891163   19.237673    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102568    8.697508   19.947281    ( 0.0000,  0.0000,  0.0000)
  68 O      4.810624    2.268540   20.883536    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.019969    6.719475   21.070820    ( 0.0000,  0.0000,  0.0000)
  70 O      3.836115    8.721146   20.007452    ( 0.0000,  0.0000,  0.0000)
  71 O      1.253272    4.434704   19.921339    ( 0.0000,  0.0000,  0.0000)
  72 O      5.005004    6.322982   20.838590    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:37:35  -5.18   +inf  -266.591271    3             
iter:   2  04:38:38  -4.90  -3.46  -266.589607    2             
iter:   3  04:39:41  -5.76  -3.54  -266.587419    2             
iter:   4  04:40:44  -6.61  -4.56  -266.587410    2             
iter:   5  04:41:47  -7.01  -4.79  -266.587408    2             
iter:   6  04:42:51  -7.91  -4.73  -266.587409    2             

Converged after 6 iterations.

Dipole moment: (34.853809, 24.957417, -0.066284) |e|*Ang

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

Kinetic:       -620.202322
Potential:     +464.966308
External:        +0.000000
XC:            -122.014441
Entropy (-ST):   -0.550695
Local:          +10.938392
--------------------------
Free energy:   -266.862757
Extrapolated:  -266.587409

Fermi level: -2.37572

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.61617    0.22929
  0   295     -2.58706    0.22305
  0   296     -2.55771    0.21514
  0   297     -2.41389    0.14857

  1   294     -2.68226    0.23886
  1   295     -2.65539    0.23562
  1   296     -2.61570    0.22920
  1   297     -2.49609    0.19230



Forces in eV/Ang:
  0 Cu    0.00061    0.00156    0.04023
  1 Cu    0.00155   -0.00022    0.04534
  2 Cu   -0.00046   -0.00096    0.03928
  3 Cu    0.00241    0.00148    0.04313
  4 Cu    0.00607    0.00543   -0.01168
  5 Cu    0.00307    0.02391   -0.01393
  6 Cu   -0.00165   -0.00105   -0.01776
  7 Cu    0.00244    0.01965    0.00157
  8 Cu   -0.01475   -0.00844   -0.01108
  9 Cu   -0.00800   -0.00499   -0.00869
 10 Cu   -0.00312   -0.00587   -0.00703
 11 Cu    0.00266   -0.00349   -0.00601
 12 Cu   -0.01365   -0.01486    0.01457
 13 Cu    0.03938   -0.05615   -0.12115
 14 Cu   -0.01014    0.05108   -0.18997
 15 Cu   -0.00712   -0.01702   -0.05093
 16 Cu    0.00037    0.00167    0.04195
 17 Cu    0.00213    0.00027    0.03587
 18 Cu    0.00006    0.00159    0.03956
 19 Cu    0.00059    0.00055    0.03935
 20 Cu   -0.00154    0.00508   -0.01691
 21 Cu    0.00026    0.01497   -0.01190
 22 Cu   -0.00577    0.01750   -0.02394
 23 Cu   -0.00131    0.02923   -0.03576
 24 Cu    0.00125    0.00071    0.00543
 25 Cu    0.00325    0.00016    0.00137
 26 Cu   -0.00058   -0.00296    0.00548
 27 Cu    0.00001   -0.01185    0.01166
 28 Cu    0.00742   -0.01362    0.01320
 29 Cu   -0.00420   -0.00614    0.01196
 30 Cu    0.00133    0.00174    0.04303
 31 Cu   -0.00285   -0.00050    0.03909
 32 Cu   -0.00509    0.02586    0.01798
 33 Cu   -0.00247    0.00564   -0.03951
 34 Cu    0.01913   -0.01214   -0.02337
 35 Cu    0.00274    0.00064    0.00057
 36 Cu    0.01246   -0.01041    0.02667
 37 Cu   -0.00092   -0.00100    0.01760
 38 Cu    0.00115    0.00502    0.03976
 39 Cu   -0.00151   -0.00008    0.04235
 40 Cu   -0.00501    0.01763   -0.02715
 41 Cu    0.00739    0.00335   -0.01941
 42 Cu    0.00813    0.01614   -0.02946
 43 Cu   -0.00389   -0.00064    0.00296
 44 Cu   -0.00217   -0.00066    0.00668
 45 Cu   -0.00128    0.00442    0.02256
 46 Cu   -0.00117    0.00003    0.01987
 47 Cu   -0.00386   -0.00553    0.01401
 48 H    -0.03540    0.00357    0.00676
 49 H     0.04704    0.01866   -0.03710
 50 H    -0.03012    0.08871   -0.16000
 51 H    -0.06875   -0.06075   -0.18312
 52 H    -0.07753    0.19055    1.11020
 53 H     0.05539   -0.00468   -0.02094
 54 H     0.08523   -0.00922   -0.02424
 55 H    -0.08345    0.05911   -0.16073
 56 H     0.15483   -0.35389   -0.00084
 57 H    -0.00298   -0.01506   -0.01075
 58 H     0.00080   -0.02427   -0.00734
 59 H     0.00152    0.01542   -0.00635
 60 H     0.00114   -0.00363   -0.00786
 61 H     0.02240    0.03408   -0.02267
 62 H     0.01295    0.02570   -0.00905
 63 H     0.03950    0.07180   -0.05962
 64 H    -0.00819    0.02900   -0.01431
 65 O    -0.05108    0.00616    0.00347
 66 O    -0.07401   -0.28279   -0.27338
 67 O     0.00306    0.01692   -0.00125
 68 O    -0.09705    0.17024   -0.40073
 69 O     0.00462   -0.04655    0.01810
 70 O     0.01476    0.04907    0.00103
 71 O     0.13139   -0.04517   -0.04063
 72 O    -0.05817    0.02281    0.04275

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.169544    1.502282   14.202512    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448013    3.719187   14.191452    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736147    1.501549   14.206526    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022664    3.718057   14.198942    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.310002    4.475688   16.300243    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.005917    2.267736   16.362988    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733264    4.468759   16.286996    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451851    2.257701   16.326578    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734343    5.942663   14.201217    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020813    8.175636   14.195356    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304336    5.946223   14.200683    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586241    8.178005   14.195780    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592717    6.707281   16.295955    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.299493    8.939249   16.305655    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019833    6.706958   16.288151    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.293888    1.501559   14.211604    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587549    3.719364   14.191762    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158273    4.478041   16.278893    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586430    2.250537   16.296863    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164973    5.949716   14.191743    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449808    8.175615   14.189980    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733027    8.928336   16.286926    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446212    6.703464   16.289470    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164094    8.932226   16.284097    ( 0.0000,  0.0000,  0.0000)
  48 H      0.274681    1.249139   20.083788    ( 0.0000,  0.0000,  0.0000)
  49 H      7.178421    2.113655   19.046948    ( 0.0000,  0.0000,  0.0000)
  50 H      5.812805    2.181817   20.773512    ( 0.0000,  0.0000,  0.0000)
  51 H      2.879877    4.070776   19.506456    ( 0.0000,  0.0000,  0.0000)
  52 H      3.897464    3.601312   18.193494    ( 0.0000,  0.0000,  0.0000)
  53 H      0.734962    3.567603   20.057354    ( 0.0000,  0.0000,  0.0000)
  54 H      0.917061    4.734154   19.031568    ( 0.0000,  0.0000,  0.0000)
  55 H      4.459492    1.333133   20.696028    ( 0.0000,  0.0000,  0.0000)
  56 H      4.304982    3.119651   19.975666    ( 0.0000,  0.0000,  0.0000)
  57 H      0.425105    5.862687   20.827684    ( 0.0000,  0.0000,  0.0000)
  58 H      6.695115    6.563547   20.951552    ( 0.0000,  0.0000,  0.0000)
  59 H      2.816408    8.688460   20.055008    ( 0.0000,  0.0000,  0.0000)
  60 H      4.015220    8.764668   19.029860    ( 0.0000,  0.0000,  0.0000)
  61 H      0.614181    7.879101   20.419279    ( 0.0000,  0.0000,  0.0000)
  62 H      0.980890    8.503734   18.979150    ( 0.0000,  0.0000,  0.0000)
  63 H      4.681079    5.608141   20.240114    ( 0.0000,  0.0000,  0.0000)
  64 H      4.530138    7.150602   20.531732    ( 0.0000,  0.0000,  0.0000)
  65 O      7.456844    2.127408   20.003310    ( 0.0000,  0.0000,  0.0000)
  66 O      3.863849    3.891814   19.237774    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102408    8.697471   19.947370    ( 0.0000,  0.0000,  0.0000)
  68 O      4.810890    2.268289   20.883891    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.020197    6.719160   21.070892    ( 0.0000,  0.0000,  0.0000)
  70 O      3.835984    8.721057   20.007284    ( 0.0000,  0.0000,  0.0000)
  71 O      1.253849    4.434418   19.921289    ( 0.0000,  0.0000,  0.0000)
  72 O      5.004534    6.322745   20.838701    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:44:43  -5.65   +inf  -266.587065    3             
iter:   2  04:45:46  -6.71  -4.16  -266.586918    3             
iter:   3  04:46:49  -6.67  -4.40  -266.586837    2             
iter:   4  04:47:52  -6.97  -4.55  -266.586841    2             
iter:   5  04:48:55  -6.89  -4.76  -266.586869    2             
iter:   6  04:49:58  -7.67  -4.90  -266.586859    2             

Converged after 6 iterations.

Dipole moment: (34.873003, 24.959322, -0.067714) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.204953
Potential:     +464.968878
External:        +0.000000
XC:            -122.014391
Entropy (-ST):   -0.550674
Local:          +10.938943
--------------------------
Free energy:   -266.862196
Extrapolated:  -266.586859

Fermi level: -2.37683

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.61728    0.22929
  0   295     -2.58813    0.22304
  0   296     -2.55880    0.21513
  0   297     -2.41496    0.14855

  1   294     -2.68337    0.23886
  1   295     -2.65653    0.23563
  1   296     -2.61678    0.22920
  1   297     -2.49713    0.19226



Forces in eV/Ang:
  0 Cu    0.00062    0.00158    0.04050
  1 Cu    0.00163   -0.00051    0.04557
  2 Cu   -0.00051   -0.00100    0.03957
  3 Cu    0.00233    0.00120    0.04343
  4 Cu    0.00595    0.00516   -0.01225
  5 Cu    0.00295    0.02399   -0.01468
  6 Cu   -0.00129   -0.00107   -0.01836
  7 Cu    0.00249    0.01959    0.00082
  8 Cu   -0.01458   -0.00816   -0.01265
  9 Cu   -0.00764   -0.00501   -0.00877
 10 Cu   -0.00301   -0.00509   -0.00751
 11 Cu    0.00238   -0.00348   -0.00568
 12 Cu   -0.01425   -0.01509    0.01519
 13 Cu    0.03868   -0.05637   -0.11955
 14 Cu   -0.01019    0.05019   -0.18899
 15 Cu   -0.00626   -0.01708   -0.04977
 16 Cu    0.00051    0.00172    0.04237
 17 Cu    0.00212    0.00046    0.03631
 18 Cu    0.00005    0.00163    0.03987
 19 Cu    0.00070    0.00081    0.03974
 20 Cu   -0.00148    0.00482   -0.01751
 21 Cu    0.00057    0.01525   -0.01238
 22 Cu   -0.00583    0.01752   -0.02406
 23 Cu   -0.00124    0.02837   -0.03650
 24 Cu    0.00093    0.00061    0.00437
 25 Cu    0.00340    0.00004   -0.00022
 26 Cu   -0.00070   -0.00307    0.00438
 27 Cu    0.00004   -0.01168    0.01306
 28 Cu    0.00692   -0.01374    0.01523
 29 Cu   -0.00415   -0.00616    0.01275
 30 Cu    0.00137    0.00169    0.04331
 31 Cu   -0.00284   -0.00071    0.03944
 32 Cu   -0.00508    0.02597    0.01724
 33 Cu   -0.00279    0.00561   -0.03999
 34 Cu    0.01889   -0.01181   -0.02464
 35 Cu    0.00276    0.00098   -0.00110
 36 Cu    0.01320   -0.01059    0.02751
 37 Cu   -0.00108   -0.00057    0.01978
 38 Cu    0.00103    0.00505    0.04014
 39 Cu   -0.00161    0.00016    0.04268
 40 Cu   -0.00520    0.01739   -0.02786
 41 Cu    0.00748    0.00351   -0.02016
 42 Cu    0.00784    0.01628   -0.02994
 43 Cu   -0.00421   -0.00079    0.00145
 44 Cu   -0.00171   -0.00068    0.00566
 45 Cu   -0.00115    0.00552    0.02451
 46 Cu   -0.00113   -0.00004    0.02067
 47 Cu   -0.00350   -0.00583    0.01591
 48 H    -0.03394    0.00303    0.00672
 49 H     0.04683    0.01892   -0.03511
 50 H    -0.03156    0.08838   -0.16026
 51 H    -0.06860   -0.06282   -0.18142
 52 H    -0.07743    0.19148    1.10628
 53 H     0.05645   -0.00604   -0.02124
 54 H     0.08551   -0.00979   -0.02277
 55 H    -0.08214    0.05928   -0.16035
 56 H     0.15517   -0.35653    0.00253
 57 H    -0.00552   -0.01059   -0.00921
 58 H    -0.00308   -0.02549   -0.00718
 59 H    -0.00049    0.01485   -0.00586
 60 H     0.00068   -0.00356   -0.00393
 61 H     0.02175    0.03327   -0.02231
 62 H     0.01274    0.02580   -0.00717
 63 H     0.03949    0.07153   -0.06001
 64 H    -0.00789    0.02820   -0.01375
 65 O    -0.05114    0.00766    0.00153
 66 O    -0.07986   -0.27783   -0.27564
 67 O     0.00364    0.01719   -0.00435
 68 O    -0.10027    0.17714   -0.40402
 69 O     0.01306   -0.05070    0.01590
 70 O     0.01879    0.04877   -0.00395
 71 O     0.12885   -0.04290   -0.04237
 72 O    -0.05631    0.02580    0.04272

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH   H  H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
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 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.169557    1.502307   14.202515    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447967    3.719176   14.191312    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736095    1.501475   14.206485    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022629    3.718041   14.198723    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.309955    4.475613   16.300306    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.005838    2.267794   16.362937    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733225    4.468736   16.286774    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451850    2.257760   16.326592    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734319    5.942767   14.201170    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020847    8.175622   14.195314    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304274    5.946145   14.200760    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586229    8.177935   14.195674    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592656    6.707231   16.295813    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.299454    8.939288   16.305444    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019777    6.706938   16.288144    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.293826    1.501551   14.211561    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587498    3.719337   14.191813    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158175    4.477985   16.278900    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586385    2.250449   16.296634    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164993    5.949642   14.191787    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449707    8.175597   14.189921    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.732980    8.928254   16.286753    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446142    6.703423   16.289447    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164049    8.932274   16.283902    ( 0.0000,  0.0000,  0.0000)
  48 H      0.274391    1.249122   20.083793    ( 0.0000,  0.0000,  0.0000)
  49 H      7.178641    2.113614   19.046611    ( 0.0000,  0.0000,  0.0000)
  50 H      5.813031    2.181391   20.774112    ( 0.0000,  0.0000,  0.0000)
  51 H      2.879920    4.071535   19.506385    ( 0.0000,  0.0000,  0.0000)
  52 H      3.897932    3.601162   18.193828    ( 0.0000,  0.0000,  0.0000)
  53 H      0.735092    3.567571   20.057330    ( 0.0000,  0.0000,  0.0000)
  54 H      0.917684    4.734173   19.031639    ( 0.0000,  0.0000,  0.0000)
  55 H      4.459635    1.333069   20.696330    ( 0.0000,  0.0000,  0.0000)
  56 H      4.304766    3.120957   19.974969    ( 0.0000,  0.0000,  0.0000)
  57 H      0.424978    5.862340   20.827778    ( 0.0000,  0.0000,  0.0000)
  58 H      6.694945    6.563214   20.951398    ( 0.0000,  0.0000,  0.0000)
  59 H      2.816328    8.688622   20.054861    ( 0.0000,  0.0000,  0.0000)
  60 H      4.015008    8.764578   19.029608    ( 0.0000,  0.0000,  0.0000)
  61 H      0.614130    7.879077   20.419287    ( 0.0000,  0.0000,  0.0000)
  62 H      0.980876    8.503706   18.979216    ( 0.0000,  0.0000,  0.0000)
  63 H      4.680630    5.607943   20.240091    ( 0.0000,  0.0000,  0.0000)
  64 H      4.529884    7.150420   20.531648    ( 0.0000,  0.0000,  0.0000)
  65 O      7.456906    2.127537   20.003003    ( 0.0000,  0.0000,  0.0000)
  66 O      3.864028    3.892670   19.237838    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102223    8.697426   19.947434    ( 0.0000,  0.0000,  0.0000)
  68 O      4.811172    2.268079   20.884269    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.020349    6.718717   21.070939    ( 0.0000,  0.0000,  0.0000)
  70 O      3.835885    8.720946   20.007013    ( 0.0000,  0.0000,  0.0000)
  71 O      1.254516    4.434106   19.921214    ( 0.0000,  0.0000,  0.0000)
  72 O      5.003987    6.322524   20.838836    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:51:51  -5.63   +inf  -266.586398    3             
iter:   2  04:52:54  -6.40  -4.12  -266.586201    2             
iter:   3  04:53:57  -6.97  -4.22  -266.586180    2             
iter:   4  04:55:00  -6.07  -4.42  -266.586194    3             
iter:   5  04:56:03  -7.19  -4.65  -266.586168    2             
iter:   6  04:57:06  -7.08  -4.93  -266.586169    2             
iter:   7  04:58:09  -7.60  -4.91  -266.586142    2             

Converged after 7 iterations.

Dipole moment: (34.887716, 24.962461, -0.069048) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.028124
Potential:     +464.811829
External:        +0.000000
XC:            -122.034052
Entropy (-ST):   -0.550720
Local:          +10.939565
--------------------------
Free energy:   -266.861502
Extrapolated:  -266.586142

Fermi level: -2.37731

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.61782    0.22930
  0   295     -2.58858    0.22303
  0   296     -2.55927    0.21513
  0   297     -2.41547    0.14857

  1   294     -2.68389    0.23886
  1   295     -2.65704    0.23563
  1   296     -2.61726    0.22920
  1   297     -2.49773    0.19232



Forces in eV/Ang:
  0 Cu    0.00047    0.00164    0.04257
  1 Cu    0.00129   -0.00068    0.04766
  2 Cu   -0.00023   -0.00090    0.04197
  3 Cu    0.00245    0.00101    0.04547
  4 Cu    0.00583    0.00472   -0.01293
  5 Cu    0.00301    0.02423   -0.01588
  6 Cu   -0.00102   -0.00102   -0.01879
  7 Cu    0.00234    0.01977   -0.00007
  8 Cu   -0.01470   -0.00797   -0.01287
  9 Cu   -0.00744   -0.00482   -0.00792
 10 Cu   -0.00265   -0.00444   -0.00712
 11 Cu    0.00238   -0.00340   -0.00458
 12 Cu   -0.01438   -0.01483    0.01416
 13 Cu    0.03874   -0.05690   -0.12010
 14 Cu   -0.01041    0.05052   -0.18856
 15 Cu   -0.00650   -0.01761   -0.05016
 16 Cu    0.00048    0.00188    0.04456
 17 Cu    0.00221    0.00042    0.03882
 18 Cu   -0.00011    0.00159    0.04145
 19 Cu    0.00052    0.00088    0.04170
 20 Cu   -0.00139    0.00449   -0.01828
 21 Cu    0.00099    0.01534   -0.01280
 22 Cu   -0.00590    0.01739   -0.02409
 23 Cu   -0.00113    0.02724   -0.03602
 24 Cu    0.00069    0.00075    0.00450
 25 Cu    0.00384   -0.00033   -0.00060
 26 Cu   -0.00096   -0.00301    0.00474
 27 Cu    0.00029   -0.01125    0.01376
 28 Cu    0.00708   -0.01423    0.01596
 29 Cu   -0.00424   -0.00604    0.01291
 30 Cu    0.00124    0.00175    0.04579
 31 Cu   -0.00262   -0.00074    0.04180
 32 Cu   -0.00505    0.02614    0.01622
 33 Cu   -0.00303    0.00566   -0.04068
 34 Cu    0.01868   -0.01154   -0.02469
 35 Cu    0.00268    0.00148   -0.00166
 36 Cu    0.01369   -0.01031    0.02688
 37 Cu   -0.00095   -0.00054    0.02046
 38 Cu    0.00122    0.00508    0.04238
 39 Cu   -0.00153    0.00018    0.04456
 40 Cu   -0.00540    0.01708   -0.02898
 41 Cu    0.00754    0.00378   -0.02129
 42 Cu    0.00746    0.01622   -0.03060
 43 Cu   -0.00487   -0.00128    0.00124
 44 Cu   -0.00118   -0.00063    0.00596
 45 Cu   -0.00126    0.00577    0.02492
 46 Cu   -0.00114    0.00015    0.02110
 47 Cu   -0.00358   -0.00629    0.01701
 48 H    -0.03282    0.00350    0.00635
 49 H     0.04615    0.01913   -0.03500
 50 H    -0.03211    0.08854   -0.16084
 51 H    -0.07063   -0.06444   -0.17978
 52 H    -0.07810    0.19385    1.10345
 53 H     0.05807   -0.00688   -0.02196
 54 H     0.08511   -0.00966   -0.02347
 55 H    -0.08124    0.05948   -0.16016
 56 H     0.15414   -0.35642    0.00374
 57 H    -0.00456   -0.01242   -0.00954
 58 H    -0.00192   -0.02597   -0.00641
 59 H    -0.00006    0.01418   -0.00567
 60 H     0.00106   -0.00342   -0.00494
 61 H     0.02163    0.03271   -0.02236
 62 H     0.01221    0.02539   -0.00788
 63 H     0.04041    0.07351   -0.05864
 64 H    -0.00893    0.02962   -0.01416
 65 O    -0.04998    0.00705    0.00326
 66 O    -0.07654   -0.27519   -0.27564
 67 O     0.00442    0.01786   -0.00388
 68 O    -0.10024    0.17690   -0.40420
 69 O     0.01137   -0.04904    0.01552
 70 O     0.01844    0.04859   -0.00255
 71 O     0.12717   -0.04162   -0.04201
 72 O    -0.05520    0.02379    0.04117

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH   H  H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.169574    1.502342   14.202505    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447923    3.719167   14.191176    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736035    1.501402   14.206443    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022578    3.718026   14.198501    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.309893    4.475531   16.300375    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.005747    2.267846   16.362900    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733174    4.468713   16.286571    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451842    2.257815   16.326624    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734291    5.942866   14.201134    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020879    8.175604   14.195261    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304205    5.946055   14.200837    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586212    8.177854   14.195552    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592585    6.707188   16.295667    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.299407    8.939325   16.305222    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019708    6.706915   16.288145    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.293747    1.501551   14.211503    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587437    3.719315   14.191856    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158069    4.477925   16.278915    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586332    2.250352   16.296387    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165006    5.949554   14.191828    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449596    8.175572   14.189852    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.732920    8.928167   16.286568    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446058    6.703375   16.289434    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163996    8.932320   16.283704    ( 0.0000,  0.0000,  0.0000)
  48 H      0.274070    1.249099   20.083794    ( 0.0000,  0.0000,  0.0000)
  49 H      7.178910    2.113570   19.046229    ( 0.0000,  0.0000,  0.0000)
  50 H      5.813304    2.180862   20.774840    ( 0.0000,  0.0000,  0.0000)
  51 H      2.879991    4.072386   19.506320    ( 0.0000,  0.0000,  0.0000)
  52 H      3.898499    3.601005   18.194162    ( 0.0000,  0.0000,  0.0000)
  53 H      0.735281    3.567515   20.057294    ( 0.0000,  0.0000,  0.0000)
  54 H      0.918469    4.734187   19.031745    ( 0.0000,  0.0000,  0.0000)
  55 H      4.459836    1.332968   20.696716    ( 0.0000,  0.0000,  0.0000)
  56 H      4.304525    3.122445   19.974192    ( 0.0000,  0.0000,  0.0000)
  57 H      0.424787    5.861980   20.827915    ( 0.0000,  0.0000,  0.0000)
  58 H      6.694680    6.562785   20.951225    ( 0.0000,  0.0000,  0.0000)
  59 H      2.816205    8.688810   20.054690    ( 0.0000,  0.0000,  0.0000)
  60 H      4.014739    8.764468   19.029350    ( 0.0000,  0.0000,  0.0000)
  61 H      0.614066    7.879034   20.419298    ( 0.0000,  0.0000,  0.0000)
  62 H      0.980852    8.503666   18.979325    ( 0.0000,  0.0000,  0.0000)
  63 H      4.680090    5.607700   20.240048    ( 0.0000,  0.0000,  0.0000)
  64 H      4.529576    7.150188   20.531553    ( 0.0000,  0.0000,  0.0000)
  65 O      7.456983    2.127712   20.002617    ( 0.0000,  0.0000,  0.0000)
  66 O      3.864147    3.893777   19.237851    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102015    8.697375   19.947470    ( 0.0000,  0.0000,  0.0000)
  68 O      4.811471    2.267916   20.884672    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.020421    6.718131   21.070954    ( 0.0000,  0.0000,  0.0000)
  70 O      3.835822    8.720808   20.006624    ( 0.0000,  0.0000,  0.0000)
  71 O      1.255288    4.433770   19.921110    ( 0.0000,  0.0000,  0.0000)
  72 O      5.003354    6.322308   20.838990    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:59:50  -5.49   +inf  -266.585736    3             
iter:   2  05:00:53  -6.53  -4.11  -266.585455    3             
iter:   3  05:01:56  -6.50  -4.36  -266.585324    2             
iter:   4  05:02:59  -6.86  -4.49  -266.585324    2             
iter:   5  05:04:03  -6.79  -4.53  -266.585296    2             
iter:   6  05:05:06  -7.37  -4.80  -266.585280    2             
iter:   7  05:06:09  -6.89  -4.95  -266.585300    2             
iter:   8  05:07:12  -8.06  -4.97  -266.585308    2             

Converged after 8 iterations.

Dipole moment: (34.897950, 24.963665, -0.069631) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.166214
Potential:     +464.938245
External:        +0.000000
XC:            -122.021913
Entropy (-ST):   -0.550667
Local:          +10.939908
--------------------------
Free energy:   -266.860641
Extrapolated:  -266.585308

Fermi level: -2.37816

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.61866    0.22930
  0   295     -2.58942    0.22303
  0   296     -2.56011    0.21513
  0   297     -2.41626    0.14853

  1   294     -2.68472    0.23886
  1   295     -2.65787    0.23563
  1   296     -2.61808    0.22919
  1   297     -2.49847    0.19227



Forces in eV/Ang:
  0 Cu    0.00067    0.00162    0.04057
  1 Cu    0.00181   -0.00042    0.04570
  2 Cu   -0.00070   -0.00102    0.03948
  3 Cu    0.00226    0.00130    0.04354
  4 Cu    0.00582    0.00498   -0.01236
  5 Cu    0.00278    0.02390   -0.01396
  6 Cu   -0.00120   -0.00129   -0.01826
  7 Cu    0.00250    0.01957    0.00136
  8 Cu   -0.01520   -0.00870   -0.01301
  9 Cu   -0.00764   -0.00507   -0.00755
 10 Cu   -0.00289   -0.00461   -0.00743
 11 Cu    0.00247   -0.00352   -0.00366
 12 Cu   -0.01435   -0.01484    0.01290
 13 Cu    0.03916   -0.05635   -0.12164
 14 Cu   -0.00984    0.05010   -0.18898
 15 Cu   -0.00695   -0.01759   -0.05258
 16 Cu    0.00055    0.00162    0.04234
 17 Cu    0.00209    0.00052    0.03615
 18 Cu    0.00012    0.00159    0.04025
 19 Cu    0.00085    0.00076    0.03983
 20 Cu   -0.00168    0.00467   -0.01686
 21 Cu    0.00024    0.01552   -0.01227
 22 Cu   -0.00584    0.01744   -0.02304
 23 Cu   -0.00138    0.02772   -0.03627
 24 Cu    0.00025    0.00038    0.00461
 25 Cu    0.00365    0.00068   -0.00056
 26 Cu   -0.00065   -0.00230    0.00525
 27 Cu   -0.00000   -0.01152    0.01149
 28 Cu    0.00709   -0.01452    0.01301
 29 Cu   -0.00387   -0.00642    0.01048
 30 Cu    0.00152    0.00172    0.04321
 31 Cu   -0.00295   -0.00072    0.03932
 32 Cu   -0.00506    0.02600    0.01816
 33 Cu   -0.00295    0.00549   -0.03946
 34 Cu    0.01951   -0.01204   -0.02470
 35 Cu    0.00294    0.00082   -0.00126
 36 Cu    0.01319   -0.01056    0.02493
 37 Cu   -0.00096    0.00038    0.01855
 38 Cu    0.00091    0.00503    0.04013
 39 Cu   -0.00173    0.00014    0.04286
 40 Cu   -0.00500    0.01720   -0.02721
 41 Cu    0.00736    0.00358   -0.01941
 42 Cu    0.00809    0.01647   -0.02953
 43 Cu   -0.00451   -0.00012    0.00113
 44 Cu   -0.00102   -0.00083    0.00600
 45 Cu   -0.00135    0.00568    0.02189
 46 Cu   -0.00105    0.00011    0.01815
 47 Cu   -0.00350   -0.00658    0.01375
 48 H    -0.03213    0.00502    0.00582
 49 H     0.04485    0.01956   -0.03636
 50 H    -0.03402    0.08980   -0.16167
 51 H    -0.07600   -0.06552   -0.17793
 52 H    -0.07952    0.19691    1.10065
 53 H     0.06017   -0.00683   -0.02303
 54 H     0.08366   -0.00883   -0.02651
 55 H    -0.08020    0.06205   -0.15992
 56 H     0.15285   -0.35525    0.00447
 57 H     0.00006   -0.02103   -0.01183
 58 H     0.00454   -0.02573   -0.00495
 59 H     0.00324    0.01360   -0.00563
 60 H     0.00247   -0.00296   -0.01078
 61 H     0.02204    0.03224   -0.02262
 62 H     0.01131    0.02442   -0.01111
 63 H     0.04231    0.07734   -0.05558
 64 H    -0.01081    0.03288   -0.01519
 65 O    -0.04806    0.00556    0.00725
 66 O    -0.06780   -0.27573   -0.27508
 67 O     0.00537    0.01852    0.00022
 68 O    -0.09977    0.17455   -0.40552
 69 O    -0.00027   -0.04113    0.01641
 70 O     0.01421    0.04844    0.00511
 71 O     0.12504   -0.04199   -0.03862
 72 O    -0.05316    0.01792    0.03863

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH   H  H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.169592    1.502383   14.202481    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447880    3.719161   14.191056    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735964    1.501331   14.206399    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022505    3.718014   14.198291    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.309814    4.475443   16.300440    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.005650    2.267894   16.362870    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733112    4.468689   16.286402    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451820    2.257860   16.326659    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734255    5.942959   14.201118    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020903    8.175577   14.195196    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304127    5.945960   14.200914    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586191    8.177769   14.195417    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592501    6.707155   16.295498    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.299349    8.939357   16.304962    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019627    6.706888   16.288135    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.293653    1.501555   14.211428    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587364    3.719296   14.191893    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.157950    4.477860   16.278921    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586269    2.250256   16.296103    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165012    5.949463   14.191861    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449476    8.175540   14.189773    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.732846    8.928075   16.286343    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445957    6.703320   16.289409    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163933    8.932358   16.283475    ( 0.0000,  0.0000,  0.0000)
  48 H      0.273716    1.249077   20.083788    ( 0.0000,  0.0000,  0.0000)
  49 H      7.179234    2.113526   19.045780    ( 0.0000,  0.0000,  0.0000)
  50 H      5.813620    2.180216   20.775719    ( 0.0000,  0.0000,  0.0000)
  51 H      2.880049    4.073326   19.506272    ( 0.0000,  0.0000,  0.0000)
  52 H      3.899175    3.600862   18.194475    ( 0.0000,  0.0000,  0.0000)
  53 H      0.735562    3.567433   20.057236    ( 0.0000,  0.0000,  0.0000)
  54 H      0.919453    4.734203   19.031868    ( 0.0000,  0.0000,  0.0000)
  55 H      4.460115    1.332838   20.697212    ( 0.0000,  0.0000,  0.0000)
  56 H      4.304254    3.124131   19.973334    ( 0.0000,  0.0000,  0.0000)
  57 H      0.424559    5.861530   20.828082    ( 0.0000,  0.0000,  0.0000)
  58 H      6.694358    6.562242   20.951048    ( 0.0000,  0.0000,  0.0000)
  59 H      2.816061    8.689026   20.054493    ( 0.0000,  0.0000,  0.0000)
  60 H      4.014410    8.764337   19.029035    ( 0.0000,  0.0000,  0.0000)
  61 H      0.613989    7.878964   20.419311    ( 0.0000,  0.0000,  0.0000)
  62 H      0.980809    8.503602   18.979458    ( 0.0000,  0.0000,  0.0000)
  63 H      4.679459    5.607443   20.240005    ( 0.0000,  0.0000,  0.0000)
  64 H      4.529182    7.149925   20.531436    ( 0.0000,  0.0000,  0.0000)
  65 O      7.457093    2.127927   20.002170    ( 0.0000,  0.0000,  0.0000)
  66 O      3.864273    3.895160   19.237803    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101786    8.697322   19.947511    ( 0.0000,  0.0000,  0.0000)
  68 O      4.811800    2.267782   20.885097    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.020501    6.717438   21.070939    ( 0.0000,  0.0000,  0.0000)
  70 O      3.835768    8.720641   20.006158    ( 0.0000,  0.0000,  0.0000)
  71 O      1.256179    4.433401   19.921004    ( 0.0000,  0.0000,  0.0000)
  72 O      5.002627    6.322041   20.839149    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:08:53  -5.32   +inf  -266.584687    2             
iter:   2  05:09:56  -6.23  -4.05  -266.584350    2             
iter:   3  05:10:59  -6.77  -4.14  -266.584281    2             
iter:   4  05:12:02  -5.67  -4.42  -266.584288    2             
iter:   5  05:13:05  -6.64  -4.51  -266.584208    2             
iter:   6  05:14:08  -7.25  -4.85  -266.584214    2             
iter:   7  05:15:11  -7.77  -4.90  -266.584201    2             

Converged after 7 iterations.

Dipole moment: (34.909851, 24.968034, -0.070792) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.048469
Potential:     +464.834950
External:        +0.000000
XC:            -122.035129
Entropy (-ST):   -0.550676
Local:          +10.939785
--------------------------
Free energy:   -266.859539
Extrapolated:  -266.584201

Fermi level: -2.37874

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.61930    0.22931
  0   295     -2.58996    0.22302
  0   296     -2.56067    0.21512
  0   297     -2.41683    0.14852

  1   294     -2.68532    0.23886
  1   295     -2.65848    0.23563
  1   296     -2.61866    0.22919
  1   297     -2.49910    0.19229



Forces in eV/Ang:
  0 Cu    0.00059    0.00144    0.04200
  1 Cu    0.00160   -0.00066    0.04684
  2 Cu   -0.00053   -0.00113    0.04116
  3 Cu    0.00233    0.00104    0.04472
  4 Cu    0.00564    0.00451   -0.01287
  5 Cu    0.00272    0.02373   -0.01487
  6 Cu   -0.00076   -0.00126   -0.01865
  7 Cu    0.00241    0.01927    0.00066
  8 Cu   -0.01526   -0.00888   -0.01378
  9 Cu   -0.00740   -0.00478   -0.00705
 10 Cu   -0.00253   -0.00424   -0.00736
 11 Cu    0.00248   -0.00327   -0.00277
 12 Cu   -0.01469   -0.01455    0.01203
 13 Cu    0.03864   -0.05685   -0.12091
 14 Cu   -0.00999    0.04974   -0.18892
 15 Cu   -0.00640   -0.01801   -0.05225
 16 Cu    0.00049    0.00196    0.04365
 17 Cu    0.00212    0.00056    0.03790
 18 Cu    0.00004    0.00181    0.04089
 19 Cu    0.00070    0.00087    0.04111
 20 Cu   -0.00160    0.00428   -0.01735
 21 Cu    0.00073    0.01615   -0.01248
 22 Cu   -0.00595    0.01775   -0.02294
 23 Cu   -0.00119    0.02690   -0.03648
 24 Cu   -0.00004    0.00034    0.00418
 25 Cu    0.00403    0.00068   -0.00166
 26 Cu   -0.00091   -0.00239    0.00497
 27 Cu    0.00021   -0.01104    0.01228
 28 Cu    0.00708   -0.01505    0.01439
 29 Cu   -0.00377   -0.00612    0.01031
 30 Cu    0.00143    0.00156    0.04489
 31 Cu   -0.00282   -0.00085    0.04087
 32 Cu   -0.00502    0.02587    0.01737
 33 Cu   -0.00335    0.00550   -0.03998
 34 Cu    0.01930   -0.01210   -0.02518
 35 Cu    0.00287    0.00153   -0.00248
 36 Cu    0.01388   -0.01019    0.02436
 37 Cu   -0.00101    0.00027    0.01994
 38 Cu    0.00106    0.00527    0.04150
 39 Cu   -0.00162    0.00021    0.04402
 40 Cu   -0.00526    0.01687   -0.02805
 41 Cu    0.00746    0.00378   -0.02023
 42 Cu    0.00766    0.01687   -0.02996
 43 Cu   -0.00513   -0.00021    0.00030
 44 Cu   -0.00039   -0.00087    0.00569
 45 Cu   -0.00127    0.00630    0.02281
 46 Cu   -0.00111    0.00045    0.01818
 47 Cu   -0.00354   -0.00718    0.01511
 48 H    -0.03147    0.00678    0.00518
 49 H     0.04336    0.01998   -0.03781
 50 H    -0.03753    0.09214   -0.16279
 51 H    -0.08265   -0.06633   -0.17636
 52 H    -0.08159    0.20045    1.09706
 53 H     0.06224   -0.00677   -0.02423
 54 H     0.08162   -0.00766   -0.03071
 55 H    -0.07913    0.06678   -0.15974
 56 H     0.15203   -0.35402    0.00528
 57 H     0.00545   -0.03118   -0.01461
 58 H     0.01243   -0.02513   -0.00334
 59 H     0.00761    0.01309   -0.00563
 60 H     0.00424   -0.00227   -0.01817
 61 H     0.02260    0.03195   -0.02299
 62 H     0.01026    0.02334   -0.01542
 63 H     0.04409    0.08050   -0.05295
 64 H    -0.01212    0.03559   -0.01596
 65 O    -0.04580    0.00356    0.01133
 66 O    -0.05826   -0.27816   -0.27451
 67 O     0.00601    0.01864    0.00550
 68 O    -0.10029    0.17276   -0.41015
 69 O    -0.01616   -0.03065    0.01737
 70 O     0.00803    0.04831    0.01488
 71 O     0.12236   -0.04322   -0.03313
 72 O    -0.04988    0.01301    0.03609

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH   H  H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.169611    1.502433   14.202431    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447846    3.719162   14.190969    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735884    1.501269   14.206354    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022405    3.718009   14.198115    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.309711    4.475353   16.300488    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.005542    2.267928   16.362866    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733035    4.468664   16.286296    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451783    2.257884   16.326703    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734212    5.943030   14.201132    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020913    8.175540   14.195112    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304045    5.945862   14.200976    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586163    8.177681   14.195263    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592403    6.707142   16.295309    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.299278    8.939379   16.304675    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019532    6.706861   16.288109    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.293539    1.501566   14.211327    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587279    3.719288   14.191908    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.157824    4.477797   16.278909    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586196    2.250162   16.295788    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165001    5.949368   14.191876    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449352    8.175497   14.189677    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.732754    8.927986   16.286079    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445837    6.703261   16.289371    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163859    8.932381   16.283229    ( 0.0000,  0.0000,  0.0000)
  48 H      0.273330    1.249074   20.083765    ( 0.0000,  0.0000,  0.0000)
  49 H      7.179618    2.113486   19.045234    ( 0.0000,  0.0000,  0.0000)
  50 H      5.813954    2.179449   20.776782    ( 0.0000,  0.0000,  0.0000)
  51 H      2.880023    4.074354   19.506257    ( 0.0000,  0.0000,  0.0000)
  52 H      3.899966    3.600763   18.194723    ( 0.0000,  0.0000,  0.0000)
  53 H      0.735979    3.567328   20.057142    ( 0.0000,  0.0000,  0.0000)
  54 H      0.920678    4.734234   19.031961    ( 0.0000,  0.0000,  0.0000)
  55 H      4.460505    1.332713   20.697856    ( 0.0000,  0.0000,  0.0000)
  56 H      4.303957    3.126031   19.972399    ( 0.0000,  0.0000,  0.0000)
  57 H      0.424346    5.860857   20.828256    ( 0.0000,  0.0000,  0.0000)
  58 H      6.694052    6.561566   20.950885    ( 0.0000,  0.0000,  0.0000)
  59 H      2.815936    8.689276   20.054263    ( 0.0000,  0.0000,  0.0000)
  60 H      4.014023    8.764185   19.028568    ( 0.0000,  0.0000,  0.0000)
  61 H      0.613908    7.878861   20.419321    ( 0.0000,  0.0000,  0.0000)
  62 H      0.980730    8.503494   18.979574    ( 0.0000,  0.0000,  0.0000)
  63 H      4.678739    5.607207   20.239990    ( 0.0000,  0.0000,  0.0000)
  64 H      4.528666    7.149660   20.531280    ( 0.0000,  0.0000,  0.0000)
  65 O      7.457261    2.128172   20.001683    ( 0.0000,  0.0000,  0.0000)
  66 O      3.864519    3.896824   19.237690    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101537    8.697263   19.947614    ( 0.0000,  0.0000,  0.0000)
  68 O      4.812168    2.267647   20.885516    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.020766    6.716722   21.070902    ( 0.0000,  0.0000,  0.0000)
  70 O      3.835657    8.720441   20.005695    ( 0.0000,  0.0000,  0.0000)
  71 O      1.257211    4.432971   19.920958    ( 0.0000,  0.0000,  0.0000)
  72 O      5.001810    6.321646   20.839288    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:17:05  -5.66   +inf  -266.582925    2             
iter:   2  05:18:08  -6.86  -4.28  -266.582856    2             
iter:   3  05:19:11  -7.24  -4.37  -266.582875    2             
iter:   4  05:20:14  -6.27  -4.41  -266.582869    2             
iter:   5  05:21:17  -7.29  -4.58  -266.582843    2             
iter:   6  05:22:20  -7.10  -4.79  -266.582837    2             
iter:   7  05:23:23  -7.86  -4.91  -266.582827    2             

Converged after 7 iterations.

Dipole moment: (34.936928, 24.973043, -0.072374) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.040477
Potential:     +464.827369
External:        +0.000000
XC:            -122.033545
Entropy (-ST):   -0.550680
Local:          +10.939165
--------------------------
Free energy:   -266.858167
Extrapolated:  -266.582827

Fermi level: -2.37984

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.62041    0.22931
  0   295     -2.59099    0.22300
  0   296     -2.56173    0.21511
  0   297     -2.41790    0.14850

  1   294     -2.68646    0.23887
  1   295     -2.65966    0.23564
  1   296     -2.61975    0.22919
  1   297     -2.50015    0.19227



Forces in eV/Ang:
  0 Cu    0.00045    0.00143    0.04274
  1 Cu    0.00135   -0.00103    0.04800
  2 Cu   -0.00026   -0.00127    0.04179
  3 Cu    0.00245    0.00065    0.04579
  4 Cu    0.00553    0.00438   -0.01410
  5 Cu    0.00288    0.02383   -0.01634
  6 Cu   -0.00078   -0.00111   -0.01966
  7 Cu    0.00220    0.01928   -0.00070
  8 Cu   -0.01550   -0.00897   -0.01412
  9 Cu   -0.00759   -0.00471   -0.00706
 10 Cu   -0.00234   -0.00393   -0.00747
 11 Cu    0.00262   -0.00329   -0.00252
 12 Cu   -0.01454   -0.01395    0.01344
 13 Cu    0.03824   -0.05725   -0.11861
 14 Cu   -0.01030    0.04962   -0.18641
 15 Cu   -0.00633   -0.01831   -0.05020
 16 Cu    0.00057    0.00210    0.04503
 17 Cu    0.00223    0.00085    0.03885
 18 Cu   -0.00009    0.00181    0.04226
 19 Cu    0.00065    0.00126    0.04211
 20 Cu   -0.00167    0.00391   -0.01849
 21 Cu    0.00078    0.01634   -0.01343
 22 Cu   -0.00600    0.01776   -0.02352
 23 Cu   -0.00131    0.02658   -0.03679
 24 Cu   -0.00027    0.00011    0.00424
 25 Cu    0.00430    0.00092   -0.00225
 26 Cu   -0.00105   -0.00240    0.00529
 27 Cu    0.00036   -0.01086    0.01483
 28 Cu    0.00691   -0.01580    0.01694
 29 Cu   -0.00370   -0.00564    0.01231
 30 Cu    0.00129    0.00142    0.04573
 31 Cu   -0.00266   -0.00111    0.04199
 32 Cu   -0.00507    0.02593    0.01626
 33 Cu   -0.00337    0.00573   -0.04090
 34 Cu    0.01938   -0.01217   -0.02542
 35 Cu    0.00301    0.00179   -0.00325
 36 Cu    0.01406   -0.00961    0.02612
 37 Cu   -0.00088    0.00025    0.02234
 38 Cu    0.00112    0.00539    0.04270
 39 Cu   -0.00167    0.00058    0.04492
 40 Cu   -0.00531    0.01649   -0.02941
 41 Cu    0.00748    0.00374   -0.02151
 42 Cu    0.00757    0.01688   -0.03087
 43 Cu   -0.00542   -0.00010   -0.00006
 44 Cu   -0.00006   -0.00116    0.00592
 45 Cu   -0.00129    0.00610    0.02555
 46 Cu   -0.00125    0.00081    0.02033
 47 Cu   -0.00341   -0.00794    0.01790
 48 H    -0.02982    0.00789    0.00466
 49 H     0.04195    0.02054   -0.03652
 50 H    -0.03992    0.09601   -0.16552
 51 H    -0.08396   -0.06866   -0.17671
 52 H    -0.08450    0.20493    1.09516
 53 H     0.06313   -0.00803   -0.02523
 54 H     0.07936   -0.00723   -0.03246
 55 H    -0.07989    0.07014   -0.16092
 56 H     0.15133   -0.35252    0.00510
 57 H     0.00653   -0.03202   -0.01529
 58 H     0.01436   -0.02472   -0.00253
 59 H     0.00966    0.01209   -0.00507
 60 H     0.00527   -0.00176   -0.01892
 61 H     0.02314    0.03201   -0.02335
 62 H     0.00979    0.02307   -0.01607
 63 H     0.04454    0.07925   -0.05417
 64 H    -0.01077    0.03477   -0.01522
 65 O    -0.04630    0.00255    0.01281
 66 O    -0.05805   -0.28014   -0.27757
 67 O     0.00672    0.01796    0.00656
 68 O    -0.10194    0.17536   -0.41928
 69 O    -0.01965   -0.02703    0.01562
 70 O     0.00679    0.04844    0.01816
 71 O     0.11631   -0.04056   -0.02828
 72 O    -0.04602    0.01713    0.03420

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH   H  H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.169629    1.502492   14.202348    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447821    3.719176   14.190932    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735796    1.501226   14.206310    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022272    3.718014   14.197995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.309586    4.475274   16.300531    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.005418    2.267941   16.362933    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732939    4.468637   16.286328    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451726    2.257876   16.326788    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734158    5.943065   14.201187    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020903    8.175490   14.195008    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303960    5.945768   14.201014    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586125    8.177593   14.195097    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592292    6.707161   16.295131    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.299190    8.939381   16.304394    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019424    6.706841   16.288092    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.293400    1.501590   14.211198    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587179    3.719300   14.191885    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.157689    4.477748   16.278898    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586112    2.250074   16.295468    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164968    5.949273   14.191865    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449230    8.175439   14.189567    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.732643    8.927898   16.285808    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445693    6.703204   16.289348    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163773    8.932377   16.283001    ( 0.0000,  0.0000,  0.0000)
  48 H      0.272929    1.249103   20.083719    ( 0.0000,  0.0000,  0.0000)
  49 H      7.180063    2.113459   19.044593    ( 0.0000,  0.0000,  0.0000)
  50 H      5.814292    2.178581   20.778036    ( 0.0000,  0.0000,  0.0000)
  51 H      2.879898    4.075434   19.506275    ( 0.0000,  0.0000,  0.0000)
  52 H      3.900861    3.600745   18.194828    ( 0.0000,  0.0000,  0.0000)
  53 H      0.736567    3.567192   20.057000    ( 0.0000,  0.0000,  0.0000)
  54 H      0.922176    4.734290   19.031999    ( 0.0000,  0.0000,  0.0000)
  55 H      4.461015    1.332615   20.698675    ( 0.0000,  0.0000,  0.0000)
  56 H      4.303640    3.128149   19.971400    ( 0.0000,  0.0000,  0.0000)
  57 H      0.424164    5.859913   20.828429    ( 0.0000,  0.0000,  0.0000)
  58 H      6.693785    6.560740   20.950757    ( 0.0000,  0.0000,  0.0000)
  59 H      2.815857    8.689556   20.054003    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013578    8.764015   19.027910    ( 0.0000,  0.0000,  0.0000)
  61 H      0.613828    7.878717   20.419327    ( 0.0000,  0.0000,  0.0000)
  62 H      0.980604    8.503326   18.979660    ( 0.0000,  0.0000,  0.0000)
  63 H      4.677921    5.606977   20.239991    ( 0.0000,  0.0000,  0.0000)
  64 H      4.528021    7.149381   20.531089    ( 0.0000,  0.0000,  0.0000)
  65 O      7.457484    2.128438   20.001165    ( 0.0000,  0.0000,  0.0000)
  66 O      3.864911    3.898755   19.237472    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101275    8.697185   19.947804    ( 0.0000,  0.0000,  0.0000)
  68 O      4.812574    2.267524   20.885839    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.021289    6.716023   21.070818    ( 0.0000,  0.0000,  0.0000)
  70 O      3.835469    8.720211   20.005274    ( 0.0000,  0.0000,  0.0000)
  71 O      1.258344    4.432498   19.921049    ( 0.0000,  0.0000,  0.0000)
  72 O      5.000930    6.321150   20.839386    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:26:22  -5.40   +inf  -266.581484    3             
iter:   2  05:27:25  -6.29  -4.01  -266.581333    3             
iter:   3  05:28:28  -6.71  -4.13  -266.581185    2             
iter:   4  05:29:31  -6.49  -4.30  -266.581148    2             
iter:   5  05:30:34  -6.70  -4.49  -266.581167    2             
iter:   6  05:31:37  -7.04  -4.59  -266.581141    2             
iter:   7  05:32:41  -7.01  -4.86  -266.581140    2             
iter:   8  05:33:44  -8.08  -4.87  -266.581136    2             

Converged after 8 iterations.

Dipole moment: (34.983950, 24.979597, -0.072747) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.102955
Potential:     +464.879487
External:        +0.000000
XC:            -122.020362
Entropy (-ST):   -0.550673
Local:          +10.938031
--------------------------
Free energy:   -266.856473
Extrapolated:  -266.581136

Fermi level: -2.38079

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.62141    0.22933
  0   295     -2.59194    0.22300
  0   296     -2.56264    0.21510
  0   297     -2.41884    0.14850

  1   294     -2.68745    0.23887
  1   295     -2.66060    0.23564
  1   296     -2.62069    0.22919
  1   297     -2.50096    0.19221



Forces in eV/Ang:
  0 Cu    0.00063    0.00158    0.04021
  1 Cu    0.00171   -0.00037    0.04477
  2 Cu   -0.00066   -0.00094    0.03943
  3 Cu    0.00233    0.00134    0.04281
  4 Cu    0.00540    0.00428   -0.01372
  5 Cu    0.00255    0.02385   -0.01556
  6 Cu   -0.00072   -0.00130   -0.01963
  7 Cu    0.00229    0.01940   -0.00011
  8 Cu   -0.01590   -0.00947   -0.01370
  9 Cu   -0.00760   -0.00502   -0.00625
 10 Cu   -0.00230   -0.00380   -0.00727
 11 Cu    0.00292   -0.00343   -0.00108
 12 Cu   -0.01441   -0.01422    0.00973
 13 Cu    0.03867   -0.05664   -0.12305
 14 Cu   -0.01014    0.04940   -0.18977
 15 Cu   -0.00684   -0.01794   -0.05435
 16 Cu    0.00038    0.00172    0.04148
 17 Cu    0.00209    0.00035    0.03596
 18 Cu    0.00010    0.00167    0.03879
 19 Cu    0.00067    0.00054    0.03909
 20 Cu   -0.00177    0.00400   -0.01798
 21 Cu    0.00047    0.01633   -0.01305
 22 Cu   -0.00608    0.01762   -0.02325
 23 Cu   -0.00124    0.02617   -0.03669
 24 Cu   -0.00065    0.00044    0.00444
 25 Cu    0.00410    0.00102   -0.00185
 26 Cu   -0.00095   -0.00138    0.00572
 27 Cu    0.00046   -0.01165    0.01201
 28 Cu    0.00724   -0.01545    0.01337
 29 Cu   -0.00374   -0.00629    0.00865
 30 Cu    0.00152    0.00179    0.04305
 31 Cu   -0.00290   -0.00065    0.03889
 32 Cu   -0.00496    0.02615    0.01678
 33 Cu   -0.00349    0.00549   -0.04066
 34 Cu    0.01992   -0.01227   -0.02475
 35 Cu    0.00302    0.00125   -0.00249
 36 Cu    0.01398   -0.01005    0.02321
 37 Cu   -0.00079    0.00102    0.01958
 38 Cu    0.00112    0.00508    0.03945
 39 Cu   -0.00156   -0.00010    0.04218
 40 Cu   -0.00518    0.01665   -0.02889
 41 Cu    0.00733    0.00363   -0.02069
 42 Cu    0.00784    0.01691   -0.03047
 43 Cu   -0.00530    0.00017    0.00026
 44 Cu    0.00032   -0.00068    0.00595
 45 Cu   -0.00133    0.00628    0.02225
 46 Cu   -0.00097    0.00041    0.01710
 47 Cu   -0.00359   -0.00754    0.01464
 48 H    -0.02777    0.00800    0.00425
 49 H     0.04195    0.02112   -0.03346
 50 H    -0.03975    0.09956   -0.16713
 51 H    -0.07978   -0.06986   -0.17845
 52 H    -0.08663    0.21010    1.09377
 53 H     0.06296   -0.01198   -0.02584
 54 H     0.08032   -0.00852   -0.02967
 55 H    -0.08190    0.07041   -0.16169
 56 H     0.15000   -0.34724    0.00114
 57 H     0.00037   -0.02029   -0.01176
 58 H     0.00745   -0.02602   -0.00296
 59 H     0.00763    0.01081   -0.00428
 60 H     0.00414   -0.00217   -0.01059
 61 H     0.02320    0.03254   -0.02353
 62 H     0.00998    0.02383   -0.01143
 63 H     0.04224    0.07444   -0.05799
 64 H    -0.00833    0.03013   -0.01318
 65 O    -0.04439    0.00099    0.01348
 66 O    -0.05277   -0.28491   -0.26493
 67 O     0.00550    0.01504    0.00242
 68 O    -0.09833    0.16702   -0.40884
 69 O    -0.00588   -0.04018    0.01400
 70 O     0.00951    0.04791    0.01174
 71 O     0.11919   -0.03470   -0.03296
 72 O    -0.04971    0.02666    0.03611

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH   H  H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.169640    1.502558   14.202232    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447813    3.719201   14.190984    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735700    1.501212   14.206275    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022099    3.718030   14.197982    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.309437    4.475209   16.300510    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.005284    2.267935   16.363025    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732821    4.468610   16.286495    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451633    2.257830   16.326859    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734093    5.943044   14.201304    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020859    8.175429   14.194883    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303869    5.945682   14.201027    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586075    8.177528   14.194923    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592166    6.707210   16.294928    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.299089    8.939363   16.304069    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019301    6.706824   16.288029    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.293239    1.501628   14.211046    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587063    3.719330   14.191826    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.157545    4.477714   16.278843    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586017    2.250011   16.295101    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164906    5.949185   14.191825    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449117    8.175370   14.189442    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.732506    8.927819   16.285478    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445521    6.703146   16.289296    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163668    8.932345   16.282753    ( 0.0000,  0.0000,  0.0000)
  48 H      0.272538    1.249173   20.083637    ( 0.0000,  0.0000,  0.0000)
  49 H      7.180599    2.113459   19.043864    ( 0.0000,  0.0000,  0.0000)
  50 H      5.814657    2.177637   20.779507    ( 0.0000,  0.0000,  0.0000)
  51 H      2.879740    4.076528   19.506287    ( 0.0000,  0.0000,  0.0000)
  52 H      3.901859    3.600891   18.194793    ( 0.0000,  0.0000,  0.0000)
  53 H      0.737378    3.566965   20.056794    ( 0.0000,  0.0000,  0.0000)
  54 H      0.924076    4.734357   19.032015    ( 0.0000,  0.0000,  0.0000)
  55 H      4.461642    1.332529   20.699708    ( 0.0000,  0.0000,  0.0000)
  56 H      4.303322    3.130518   19.970297    ( 0.0000,  0.0000,  0.0000)
  57 H      0.423924    5.858810   20.828656    ( 0.0000,  0.0000,  0.0000)
  58 H      6.693453    6.559700   20.950671    ( 0.0000,  0.0000,  0.0000)
  59 H      2.815806    8.689861   20.053717    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013037    8.763813   19.027132    ( 0.0000,  0.0000,  0.0000)
  61 H      0.613754    7.878531   20.419322    ( 0.0000,  0.0000,  0.0000)
  62 H      0.980423    8.503093   18.979781    ( 0.0000,  0.0000,  0.0000)
  63 H      4.676939    5.606669   20.239929    ( 0.0000,  0.0000,  0.0000)
  64 H      4.527254    7.149006   20.530886    ( 0.0000,  0.0000,  0.0000)
  65 O      7.457802    2.128703   20.000621    ( 0.0000,  0.0000,  0.0000)
  66 O      3.865575    3.900867   19.237312    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100977    8.697037   19.948038    ( 0.0000,  0.0000,  0.0000)
  68 O      4.813088    2.267265   20.886211    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.021913    6.715128   21.070658    ( 0.0000,  0.0000,  0.0000)
  70 O      3.835227    8.719946   20.004805    ( 0.0000,  0.0000,  0.0000)
  71 O      1.259697    4.432052   19.921237    ( 0.0000,  0.0000,  0.0000)
  72 O      4.999893    6.320691   20.839481    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:35:27  -5.20   +inf  -266.580235    2             
iter:   2  05:36:30  -5.55  -3.71  -266.579528    2             
iter:   3  05:37:33  -6.27  -3.80  -266.579096    2             
iter:   4  05:38:36  -6.04  -4.29  -266.579027    2             
iter:   5  05:39:40  -6.60  -4.43  -266.579062    2             
iter:   6  05:40:43  -7.02  -4.56  -266.579038    2             
iter:   7  05:41:46  -6.89  -4.82  -266.579013    2             
iter:   8  05:42:49  -7.66  -4.91  -266.579012    2             

Converged after 8 iterations.

Dipole moment: (35.040947, 24.989726, -0.075988) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.087658
Potential:     +464.861094
External:        +0.000000
XC:            -122.015100
Entropy (-ST):   -0.550655
Local:          +10.937979
--------------------------
Free energy:   -266.854339
Extrapolated:  -266.579012

Fermi level: -2.38241

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.62306    0.22933
  0   295     -2.59345    0.22298
  0   296     -2.56418    0.21507
  0   297     -2.42042    0.14847

  1   294     -2.68912    0.23888
  1   295     -2.66231    0.23566
  1   296     -2.62229    0.22918
  1   297     -2.50267    0.19225



Forces in eV/Ang:
  0 Cu    0.00039    0.00173    0.04342
  1 Cu    0.00127   -0.00094    0.04899
  2 Cu   -0.00017   -0.00104    0.04243
  3 Cu    0.00246    0.00073    0.04671
  4 Cu    0.00536    0.00448   -0.01397
  5 Cu    0.00294    0.02428   -0.01679
  6 Cu   -0.00112   -0.00072   -0.01977
  7 Cu    0.00192    0.01977   -0.00111
  8 Cu   -0.01624   -0.00921   -0.01336
  9 Cu   -0.00816   -0.00523   -0.00721
 10 Cu   -0.00195   -0.00322   -0.00716
 11 Cu    0.00347   -0.00384   -0.00183
 12 Cu   -0.01368   -0.01395    0.01410
 13 Cu    0.03809   -0.05727   -0.11744
 14 Cu   -0.01062    0.04832   -0.18472
 15 Cu   -0.00642   -0.01797   -0.04892
 16 Cu    0.00064    0.00191    0.04611
 17 Cu    0.00228    0.00075    0.03960
 18 Cu   -0.00015    0.00153    0.04348
 19 Cu    0.00068    0.00116    0.04299
 20 Cu   -0.00188    0.00341   -0.01889
 21 Cu    0.00048    0.01594   -0.01310
 22 Cu   -0.00620    0.01733   -0.02352
 23 Cu   -0.00139    0.02585   -0.03778
 24 Cu   -0.00054    0.00042    0.00493
 25 Cu    0.00444    0.00103   -0.00255
 26 Cu   -0.00118   -0.00132    0.00644
 27 Cu    0.00055   -0.01177    0.01706
 28 Cu    0.00677   -0.01552    0.01887
 29 Cu   -0.00337   -0.00538    0.01339
 30 Cu    0.00129    0.00166    0.04642
 31 Cu   -0.00260   -0.00096    0.04286
 32 Cu   -0.00513    0.02647    0.01602
 33 Cu   -0.00326    0.00619   -0.04079
 34 Cu    0.02008   -0.01207   -0.02432
 35 Cu    0.00331    0.00124   -0.00313
 36 Cu    0.01390   -0.00986    0.02806
 37 Cu   -0.00074    0.00079    0.02503
 38 Cu    0.00112    0.00517    0.04370
 39 Cu   -0.00175    0.00047    0.04573
 40 Cu   -0.00530    0.01603   -0.03003
 41 Cu    0.00742    0.00324   -0.02161
 42 Cu    0.00782    0.01638   -0.03050
 43 Cu   -0.00547   -0.00005   -0.00004
 44 Cu    0.00051   -0.00086    0.00664
 45 Cu   -0.00095    0.00663    0.02837
 46 Cu   -0.00113    0.00100    0.02172
 47 Cu   -0.00335   -0.00758    0.02007
 48 H    -0.02450    0.00613    0.00410
 49 H     0.04205    0.02190   -0.02757
 50 H    -0.03864    0.10338   -0.16996
 51 H    -0.06935   -0.07236   -0.18099
 52 H    -0.08803    0.21510    1.09547
 53 H     0.06348   -0.01401   -0.02666
 54 H     0.08110   -0.01022   -0.02527
 55 H    -0.08524    0.06782   -0.16423
 56 H     0.14997   -0.34440   -0.00225
 57 H    -0.00525   -0.00985   -0.00880
 58 H    -0.00126   -0.02735   -0.00397
 59 H     0.00350    0.00960   -0.00324
 60 H     0.00296   -0.00217    0.00073
 61 H     0.02249    0.03236   -0.02326
 62 H     0.01018    0.02470   -0.00653
 63 H     0.04221    0.07353   -0.05852
 64 H    -0.00748    0.02960   -0.01253
 65 O    -0.04585    0.00329    0.00834
 66 O    -0.06372   -0.29004   -0.26584
 67 O     0.00476    0.01285   -0.00453
 68 O    -0.09945    0.17221   -0.40804
 69 O     0.01022   -0.05016    0.01139
 70 O     0.01670    0.04877   -0.00032
 71 O     0.11524   -0.03104   -0.03838
 72 O    -0.04806    0.02907    0.03482

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH   H  H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
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 |    |                  |  
 |    .------------------.  
 |   /                  /   
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 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.169638    1.502640   14.202086    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447815    3.719238   14.191131    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735603    1.501246   14.206255    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021891    3.718055   14.198089    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.309278    4.475172   16.300498    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.005127    2.267903   16.363267    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732671    4.468563   16.286937    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451506    2.257740   16.327017    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734012    5.942950   14.201482    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020779    8.175357   14.194745    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303777    5.945610   14.200997    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586007    8.177498   14.194759    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592027    6.707295   16.294791    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298963    8.939327   16.303801    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019171    6.706831   16.288006    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.293054    1.501694   14.210881    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586935    3.719384   14.191714    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.157387    4.477704   16.278830    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.585913    2.249977   16.294781    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164813    5.949105   14.191747    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449021    8.175286   14.189315    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.732351    8.927756   16.285196    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445316    6.703097   16.289301    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163544    8.932284   16.282585    ( 0.0000,  0.0000,  0.0000)
  48 H      0.272209    1.249260   20.083516    ( 0.0000,  0.0000,  0.0000)
  49 H      7.181243    2.113504   19.043116    ( 0.0000,  0.0000,  0.0000)
  50 H      5.815104    2.176649   20.781189    ( 0.0000,  0.0000,  0.0000)
  51 H      2.879776    4.077556   19.506252    ( 0.0000,  0.0000,  0.0000)
  52 H      3.902971    3.601241   18.194566    ( 0.0000,  0.0000,  0.0000)
  53 H      0.738450    3.566616   20.056513    ( 0.0000,  0.0000,  0.0000)
  54 H      0.926483    4.734401   19.032100    ( 0.0000,  0.0000,  0.0000)
  55 H      4.462350    1.332369   20.700958    ( 0.0000,  0.0000,  0.0000)
  56 H      4.303035    3.133128   19.969073    ( 0.0000,  0.0000,  0.0000)
  57 H      0.423521    5.857709   20.828994    ( 0.0000,  0.0000,  0.0000)
  58 H      6.692885    6.558394   20.950622    ( 0.0000,  0.0000,  0.0000)
  59 H      2.815712    8.690179   20.053422    ( 0.0000,  0.0000,  0.0000)
  60 H      4.012365    8.763576   19.026406    ( 0.0000,  0.0000,  0.0000)
  61 H      0.613673    7.878289   20.419316    ( 0.0000,  0.0000,  0.0000)
  62 H      0.980186    8.502794   18.980030    ( 0.0000,  0.0000,  0.0000)
  63 H      4.675768    5.606243   20.239779    ( 0.0000,  0.0000,  0.0000)
  64 H      4.526363    7.148501   20.530684    ( 0.0000,  0.0000,  0.0000)
  65 O      7.458196    2.129003   19.999969    ( 0.0000,  0.0000,  0.0000)
  66 O      3.866358    3.903025   19.237215    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100629    8.696777   19.948191    ( 0.0000,  0.0000,  0.0000)
  68 O      4.813710    2.266919   20.886674    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.022361    6.713836   21.070371    ( 0.0000,  0.0000,  0.0000)
  70 O      3.835054    8.719666   20.004068    ( 0.0000,  0.0000,  0.0000)
  71 O      1.261252    4.431700   19.921438    ( 0.0000,  0.0000,  0.0000)
  72 O      4.998696    6.320323   20.839562    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:44:44  -5.16   +inf  -266.577184    2             
iter:   2  05:45:48  -5.68  -3.76  -266.577063    2             
iter:   3  05:46:51  -6.34  -3.83  -266.576526    2             
iter:   4  05:47:54  -5.76  -4.24  -266.576482    2             
iter:   5  05:48:57  -6.92  -4.36  -266.576461    2             
iter:   6  05:50:00  -6.67  -4.49  -266.576412    2             
iter:   7  05:51:03  -6.91  -4.77  -266.576414    2             
iter:   8  05:52:06  -7.87  -4.83  -266.576416    2             

Converged after 8 iterations.

Dipole moment: (35.088230, 25.000797, -0.076647) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.134375
Potential:     +464.902412
External:        +0.000000
XC:            -122.008832
Entropy (-ST):   -0.550654
Local:          +10.939706
--------------------------
Free energy:   -266.851744
Extrapolated:  -266.576416

Fermi level: -2.38403

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.62481    0.22936
  0   295     -2.59503    0.22297
  0   296     -2.56576    0.21506
  0   297     -2.42204    0.14847

  1   294     -2.69083    0.23889
  1   295     -2.66395    0.23566
  1   296     -2.62393    0.22919
  1   297     -2.50403    0.19213



Forces in eV/Ang:
  0 Cu    0.00066    0.00167    0.03962
  1 Cu    0.00177   -0.00027    0.04405
  2 Cu   -0.00076   -0.00083    0.03883
  3 Cu    0.00232    0.00148    0.04220
  4 Cu    0.00513    0.00444   -0.01387
  5 Cu    0.00254    0.02393   -0.01647
  6 Cu   -0.00110   -0.00096   -0.02041
  7 Cu    0.00200    0.01948   -0.00113
  8 Cu   -0.01642   -0.01020   -0.01251
  9 Cu   -0.00841   -0.00540   -0.00701
 10 Cu   -0.00210   -0.00395   -0.00687
 11 Cu    0.00388   -0.00378   -0.00113
 12 Cu   -0.01379   -0.01405    0.01058
 13 Cu    0.03826   -0.05620   -0.12177
 14 Cu   -0.01029    0.04806   -0.18954
 15 Cu   -0.00659   -0.01729   -0.05329
 16 Cu    0.00037    0.00163    0.04080
 17 Cu    0.00208    0.00027    0.03521
 18 Cu    0.00011    0.00159    0.03821
 19 Cu    0.00071    0.00039    0.03844
 20 Cu   -0.00195    0.00367   -0.01898
 21 Cu    0.00006    0.01629   -0.01309
 22 Cu   -0.00624    0.01761   -0.02424
 23 Cu   -0.00137    0.02637   -0.03782
 24 Cu   -0.00078    0.00066    0.00530
 25 Cu    0.00403    0.00150   -0.00160
 26 Cu   -0.00093   -0.00073    0.00673
 27 Cu    0.00053   -0.01268    0.01327
 28 Cu    0.00726   -0.01499    0.01463
 29 Cu   -0.00347   -0.00616    0.00901
 30 Cu    0.00159    0.00189    0.04231
 31 Cu   -0.00294   -0.00055    0.03815
 32 Cu   -0.00501    0.02640    0.01587
 33 Cu   -0.00330    0.00591   -0.04123
 34 Cu    0.02057   -0.01267   -0.02324
 35 Cu    0.00339    0.00074   -0.00177
 36 Cu    0.01375   -0.01011    0.02432
 37 Cu   -0.00083    0.00095    0.02167
 38 Cu    0.00114    0.00502    0.03879
 39 Cu   -0.00158   -0.00025    0.04158
 40 Cu   -0.00518    0.01638   -0.03002
 41 Cu    0.00721    0.00295   -0.02112
 42 Cu    0.00811    0.01672   -0.03048
 43 Cu   -0.00504    0.00063    0.00084
 44 Cu    0.00055   -0.00043    0.00678
 45 Cu   -0.00108    0.00647    0.02364
 46 Cu   -0.00077    0.00062    0.01722
 47 Cu   -0.00361   -0.00697    0.01537
 48 H    -0.02161    0.00503    0.00377
 49 H     0.04104    0.02251   -0.02510
 50 H    -0.03627    0.10659   -0.17290
 51 H    -0.06263   -0.07380   -0.18148
 52 H    -0.08858    0.22027    1.09787
 53 H     0.06604   -0.01157   -0.02831
 54 H     0.07859   -0.00965   -0.02720
 55 H    -0.08826    0.06436   -0.16707
 56 H     0.14973   -0.34198   -0.00614
 57 H    -0.00092   -0.01799   -0.01119
 58 H     0.00243   -0.02667   -0.00347
 59 H     0.00381    0.00817   -0.00265
 60 H     0.00452   -0.00154   -0.00162
 61 H     0.02214    0.03182   -0.02312
 62 H     0.00935    0.02387   -0.00986
 63 H     0.04537    0.07910   -0.05361
 64 H    -0.00997    0.03593   -0.01431
 65 O    -0.04398    0.00440    0.01035
 66 O    -0.06960   -0.29198   -0.26218
 67 O     0.00551    0.01332   -0.00025
 68 O    -0.09893    0.17421   -0.40128
 69 O     0.00061   -0.04193    0.01504
 70 O     0.01494    0.04852    0.00616
 71 O     0.11399   -0.03634   -0.03606
 72 O    -0.04568    0.01770    0.03156

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH   H  H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.169618    1.502723   14.201924    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447829    3.719288   14.191411    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735501    1.501326   14.206268    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021646    3.718091   14.198371    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.309108    4.475173   16.300422    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.004938    2.267873   16.363623    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732490    4.468488   16.287638    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451331    2.257610   16.327187    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733912    5.942773   14.201741    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020647    8.175282   14.194601    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303674    5.945569   14.200935    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.585923    8.177533   14.194612    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591869    6.707409   16.294655    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298818    8.939287   16.303516    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019034    6.706854   16.287939    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.292847    1.501783   14.210729    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586792    3.719458   14.191565    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.157207    4.477725   16.278784    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.585795    2.249988   16.294448    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164691    5.949054   14.191643    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448946    8.175196   14.189189    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.732171    8.927710   16.284870    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445076    6.703057   16.289281    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163393    8.932202   16.282416    ( 0.0000,  0.0000,  0.0000)
  48 H      0.272012    1.249349   20.083340    ( 0.0000,  0.0000,  0.0000)
  49 H      7.182016    2.113622   19.042388    ( 0.0000,  0.0000,  0.0000)
  50 H      5.815739    2.175643   20.783083    ( 0.0000,  0.0000,  0.0000)
  51 H      2.880262    4.078418   19.506161    ( 0.0000,  0.0000,  0.0000)
  52 H      3.904256    3.601855   18.194083    ( 0.0000,  0.0000,  0.0000)
  53 H      0.739915    3.566182   20.056117    ( 0.0000,  0.0000,  0.0000)
  54 H      0.929526    4.734431   19.032244    ( 0.0000,  0.0000,  0.0000)
  55 H      4.463110    1.331983   20.702437    ( 0.0000,  0.0000,  0.0000)
  56 H      4.302830    3.135972   19.967694    ( 0.0000,  0.0000,  0.0000)
  57 H      0.423012    5.856422   20.829417    ( 0.0000,  0.0000,  0.0000)
  58 H      6.692107    6.556763   20.950640    ( 0.0000,  0.0000,  0.0000)
  59 H      2.815577    8.690490   20.053131    ( 0.0000,  0.0000,  0.0000)
  60 H      4.011559    8.763310   19.025691    ( 0.0000,  0.0000,  0.0000)
  61 H      0.613574    7.877957   20.419316    ( 0.0000,  0.0000,  0.0000)
  62 H      0.979859    8.502388   18.980365    ( 0.0000,  0.0000,  0.0000)
  63 H      4.674426    5.605789   20.239629    ( 0.0000,  0.0000,  0.0000)
  64 H      4.525255    7.147975   20.530437    ( 0.0000,  0.0000,  0.0000)
  65 O      7.458711    2.129366   19.999223    ( 0.0000,  0.0000,  0.0000)
  66 O      3.867187    3.905094   19.237299    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100242    8.696391   19.948337    ( 0.0000,  0.0000,  0.0000)
  68 O      4.814489    2.266488   20.887384    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.022807    6.712234   21.070005    ( 0.0000,  0.0000,  0.0000)
  70 O      3.834929    8.719372   20.003131    ( 0.0000,  0.0000,  0.0000)
  71 O      1.263067    4.431350   19.921724    ( 0.0000,  0.0000,  0.0000)
  72 O      4.997341    6.319786   20.839546    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:54:02  -4.96   +inf  -266.575429    3             
iter:   2  05:55:06  -5.26  -3.57  -266.574327    2             
iter:   3  05:56:09  -5.99  -3.65  -266.573406    2             
iter:   4  05:57:12  -5.45  -4.16  -266.573383    2             
iter:   5  05:58:15  -6.67  -4.24  -266.573253    2             
iter:   6  05:59:18  -6.41  -4.38  -266.573235    2             
iter:   7  06:00:21  -7.25  -4.69  -266.573223    2             
iter:   8  06:01:24  -7.91  -4.84  -266.573229    2             

Converged after 8 iterations.

Dipole moment: (35.139669, 25.014617, -0.080582) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.117449
Potential:     +464.891987
External:        +0.000000
XC:            -122.012984
Entropy (-ST):   -0.550637
Local:          +10.940535
--------------------------
Free energy:   -266.848548
Extrapolated:  -266.573229

Fermi level: -2.38621

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.62713    0.22938
  0   295     -2.59704    0.22293
  0   296     -2.56784    0.21503
  0   297     -2.42420    0.14846

  1   294     -2.69313    0.23890
  1   295     -2.66618    0.23566
  1   296     -2.62610    0.22919
  1   297     -2.50626    0.19216



Forces in eV/Ang:
  0 Cu    0.00036    0.00198    0.04292
  1 Cu    0.00129   -0.00063    0.04875
  2 Cu   -0.00015   -0.00083    0.04180
  3 Cu    0.00248    0.00100    0.04639
  4 Cu    0.00529    0.00487   -0.01343
  5 Cu    0.00312    0.02468   -0.01749
  6 Cu   -0.00194   -0.00012   -0.02003
  7 Cu    0.00156    0.02026   -0.00186
  8 Cu   -0.01656   -0.00952   -0.01126
  9 Cu   -0.00938   -0.00595   -0.00856
 10 Cu   -0.00182   -0.00347   -0.00670
 11 Cu    0.00477   -0.00449   -0.00301
 12 Cu   -0.01337   -0.01385    0.01534
 13 Cu    0.03791   -0.05620   -0.11758
 14 Cu   -0.01055    0.04779   -0.18595
 15 Cu   -0.00651   -0.01693   -0.04875
 16 Cu    0.00066    0.00170    0.04576
 17 Cu    0.00225    0.00045    0.03905
 18 Cu   -0.00010    0.00126    0.04327
 19 Cu    0.00077    0.00085    0.04256
 20 Cu   -0.00201    0.00312   -0.01983
 21 Cu    0.00009    0.01521   -0.01274
 22 Cu   -0.00651    0.01700   -0.02468
 23 Cu   -0.00153    0.02636   -0.03861
 24 Cu   -0.00027    0.00095    0.00620
 25 Cu    0.00435    0.00117   -0.00166
 26 Cu   -0.00114   -0.00095    0.00758
 27 Cu    0.00062   -0.01328    0.01810
 28 Cu    0.00678   -0.01471    0.01972
 29 Cu   -0.00375   -0.00598    0.01476
 30 Cu    0.00129    0.00186    0.04596
 31 Cu   -0.00261   -0.00061    0.04235
 32 Cu   -0.00535    0.02703    0.01537
 33 Cu   -0.00289    0.00688   -0.04094
 34 Cu    0.02062   -0.01216   -0.02232
 35 Cu    0.00372    0.00037   -0.00152
 36 Cu    0.01372   -0.01005    0.02874
 37 Cu   -0.00059    0.00059    0.02617
 38 Cu    0.00107    0.00496    0.04325
 39 Cu   -0.00180    0.00018    0.04524
 40 Cu   -0.00547    0.01582   -0.03108
 41 Cu    0.00736    0.00240   -0.02189
 42 Cu    0.00812    0.01560   -0.03012
 43 Cu   -0.00506    0.00009    0.00142
 44 Cu    0.00031   -0.00034    0.00803
 45 Cu   -0.00102    0.00619    0.02934
 46 Cu   -0.00034    0.00082    0.02272
 47 Cu   -0.00302   -0.00646    0.02059
 48 H    -0.02027    0.00587    0.00309
 49 H     0.03866    0.02289   -0.02640
 50 H    -0.03607    0.10889   -0.17562
 51 H    -0.06742   -0.07329   -0.17757
 52 H    -0.08864    0.22532    1.10475
 53 H     0.06776   -0.00877   -0.02988
 54 H     0.07412   -0.00777   -0.03217
 55 H    -0.08781    0.06714   -0.16920
 56 H     0.14936   -0.34159   -0.00875
 57 H     0.00704   -0.03305   -0.01584
 58 H     0.01285   -0.02494   -0.00257
 59 H     0.00757    0.00675   -0.00262
 60 H     0.00802   -0.00027   -0.01354
 61 H     0.02176    0.03049   -0.02287
 62 H     0.00815    0.02219   -0.01658
 63 H     0.04640    0.07970   -0.05277
 64 H    -0.00974    0.03831   -0.01485
 65 O    -0.03988    0.00317    0.01527
 66 O    -0.06380   -0.29665   -0.27585
 67 O     0.00711    0.01507    0.00576
 68 O    -0.09874    0.17063   -0.39769
 69 O    -0.01968   -0.02730    0.01949
 70 O     0.00798    0.04723    0.02235
 71 O     0.11221   -0.04235   -0.03162
 72 O    -0.04288    0.01635    0.03108

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH   H  H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.169575    1.502826   14.201779    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447833    3.719339   14.191807    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735405    1.501472   14.206327    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021383    3.718124   14.198805    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308945    4.475232   16.300402    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.004694    2.267867   16.364252    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732273    4.468377   16.288742    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451104    2.257447   16.327489    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733786    5.942506   14.202080    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020471    8.175210   14.194471    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303563    5.945559   14.200839    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.585815    8.177642   14.194507    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591694    6.707545   16.294644    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298636    8.939260   16.303345    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018886    6.706911   16.287976    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.292612    1.501917   14.210624    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586641    3.719549   14.191380    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.156996    4.477786   16.278817    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.585667    2.250044   16.294216    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164540    5.949024   14.191526    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448889    8.175101   14.189096    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.731968    8.927676   16.284642    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444807    6.703035   16.289378    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163224    8.932116   16.282380    ( 0.0000,  0.0000,  0.0000)
  48 H      0.271989    1.249464   20.083092    ( 0.0000,  0.0000,  0.0000)
  49 H      7.182887    2.113835   19.041661    ( 0.0000,  0.0000,  0.0000)
  50 H      5.816616    2.174616   20.785172    ( 0.0000,  0.0000,  0.0000)
  51 H      2.881209    4.079059   19.506145    ( 0.0000,  0.0000,  0.0000)
  52 H      3.905807    3.602710   18.193273    ( 0.0000,  0.0000,  0.0000)
  53 H      0.741874    3.565741   20.055567    ( 0.0000,  0.0000,  0.0000)
  54 H      0.933218    4.734495   19.032340    ( 0.0000,  0.0000,  0.0000)
  55 H      4.463972    1.331348   20.704151    ( 0.0000,  0.0000,  0.0000)
  56 H      4.302753    3.138974   19.966187    ( 0.0000,  0.0000,  0.0000)
  57 H      0.422581    5.854553   20.829819    ( 0.0000,  0.0000,  0.0000)
  58 H      6.691359    6.554806   20.950765    ( 0.0000,  0.0000,  0.0000)
  59 H      2.815492    8.690769   20.052846    ( 0.0000,  0.0000,  0.0000)
  60 H      4.010686    8.763048   19.024697    ( 0.0000,  0.0000,  0.0000)
  61 H      0.613446    7.877492   20.419331    ( 0.0000,  0.0000,  0.0000)
  62 H      0.979403    8.501811   18.980630    ( 0.0000,  0.0000,  0.0000)
  63 H      4.672913    5.605312   20.239516    ( 0.0000,  0.0000,  0.0000)
  64 H      4.523900    7.147475   20.530124    ( 0.0000,  0.0000,  0.0000)
  65 O      7.459424    2.129776   19.998466    ( 0.0000,  0.0000,  0.0000)
  66 O      3.868259    3.906853   19.237297    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099849    8.695908   19.948631    ( 0.0000,  0.0000,  0.0000)
  68 O      4.815471    2.265845   20.888418    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.023762    6.710653   21.069644    ( 0.0000,  0.0000,  0.0000)
  70 O      3.834694    8.719040   20.002355    ( 0.0000,  0.0000,  0.0000)
  71 O      1.265135    4.430859   19.922270    ( 0.0000,  0.0000,  0.0000)
  72 O      4.995880    6.318986   20.839389    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:05:13  -4.96   +inf  -266.570207    3             
iter:   2  06:06:16  -5.68  -3.74  -266.570046    2             
iter:   3  06:07:19  -6.34  -3.82  -266.569539    2             
iter:   4  06:08:22  -5.48  -4.15  -266.569559    2             
iter:   5  06:09:25  -6.56  -4.22  -266.569424    2             
iter:   6  06:10:29  -6.46  -4.44  -266.569374    2             
iter:   7  06:11:32  -6.63  -4.65  -266.569388    2             
iter:   8  06:12:35  -7.61  -4.71  -266.569395    2             

Converged after 8 iterations.

Dipole moment: (35.230821, 25.028098, -0.082809) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.116716
Potential:     +464.890065
External:        +0.000000
XC:            -122.006038
Entropy (-ST):   -0.550637
Local:          +10.938613
--------------------------
Free energy:   -266.844713
Extrapolated:  -266.569395

Fermi level: -2.38912

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.63032    0.22943
  0   295     -2.59993    0.22292
  0   296     -2.57072    0.21502
  0   297     -2.42713    0.14847

  1   294     -2.69621    0.23892
  1   295     -2.66905    0.23566
  1   296     -2.62907    0.22920
  1   297     -2.50890    0.19203



Forces in eV/Ang:
  0 Cu    0.00083    0.00186    0.03912
  1 Cu    0.00202   -0.00001    0.04308
  2 Cu   -0.00113   -0.00051    0.03862
  3 Cu    0.00222    0.00186    0.04156
  4 Cu    0.00481    0.00468   -0.01240
  5 Cu    0.00243    0.02405   -0.01644
  6 Cu   -0.00174   -0.00065   -0.02032
  7 Cu    0.00177    0.01964   -0.00133
  8 Cu   -0.01643   -0.01093   -0.01081
  9 Cu   -0.00954   -0.00583   -0.00909
 10 Cu   -0.00229   -0.00512   -0.00679
 11 Cu    0.00506   -0.00392   -0.00290
 12 Cu   -0.01402   -0.01420    0.01092
 13 Cu    0.03819   -0.05446   -0.12345
 14 Cu   -0.01018    0.04783   -0.19373
 15 Cu   -0.00636   -0.01534   -0.05400
 16 Cu    0.00033    0.00132    0.03976
 17 Cu    0.00203    0.00007    0.03462
 18 Cu    0.00012    0.00137    0.03715
 19 Cu    0.00079    0.00004    0.03760
 20 Cu   -0.00185    0.00380   -0.01944
 21 Cu   -0.00039    0.01586   -0.01191
 22 Cu   -0.00636    0.01767   -0.02533
 23 Cu   -0.00136    0.02752   -0.03882
 24 Cu   -0.00030    0.00119    0.00593
 25 Cu    0.00391    0.00172   -0.00028
 26 Cu   -0.00071   -0.00106    0.00698
 27 Cu    0.00061   -0.01452    0.01306
 28 Cu    0.00750   -0.01386    0.01428
 29 Cu   -0.00413   -0.00758    0.00869
 30 Cu    0.00181    0.00221    0.04177
 31 Cu   -0.00309   -0.00038    0.03741
 32 Cu   -0.00511    0.02680    0.01541
 33 Cu   -0.00293    0.00630   -0.04109
 34 Cu    0.02109   -0.01320   -0.02149
 35 Cu    0.00381    0.00009    0.00017
 36 Cu    0.01393   -0.01043    0.02457
 37 Cu   -0.00091    0.00078    0.02171
 38 Cu    0.00118    0.00479    0.03804
 39 Cu   -0.00160   -0.00065    0.04095
 40 Cu   -0.00541    0.01655   -0.03046
 41 Cu    0.00692    0.00206   -0.02062
 42 Cu    0.00820    0.01627   -0.02943
 43 Cu   -0.00461    0.00095    0.00223
 44 Cu   -0.00002    0.00027    0.00721
 45 Cu   -0.00110    0.00605    0.02417
 46 Cu    0.00025   -0.00028    0.01713
 47 Cu   -0.00351   -0.00557    0.01491
 48 H    -0.01949    0.00680    0.00276
 49 H     0.03640    0.02308   -0.02664
 50 H    -0.03809    0.10991   -0.17768
 51 H    -0.07551   -0.07207   -0.17268
 52 H    -0.08830    0.22835    1.11037
 53 H     0.06357   -0.01387   -0.02939
 54 H     0.07150   -0.00827   -0.02984
 55 H    -0.08490    0.07326   -0.17053
 56 H     0.15003   -0.34423   -0.01042
 57 H     0.00070   -0.02085   -0.01288
 58 H     0.00741   -0.02482   -0.00390
 59 H     0.00574    0.00493   -0.00157
 60 H     0.00856    0.00020   -0.00734
 61 H     0.02051    0.02964   -0.02192
 62 H     0.00834    0.02252   -0.01351
 63 H     0.04380    0.07250   -0.05831
 64 H    -0.00420    0.03141   -0.01194
 65 O    -0.03619    0.00132    0.02080
 66 O    -0.05721   -0.29639   -0.28410
 67 O     0.00749    0.01429    0.00259
 68 O    -0.09784    0.16541   -0.39560
 69 O    -0.00485   -0.03957    0.01795
 70 O     0.01032    0.04619    0.02067
 71 O     0.11282   -0.03511   -0.03324
 72 O    -0.04380    0.03216    0.03449

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH   H  H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.169510    1.502909   14.201669    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447818    3.719398   14.192327    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735301    1.501643   14.206447    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021111    3.718172   14.199425    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308775    4.475357   16.300330    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.004370    2.267967   16.365072    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732023    4.468231   16.290090    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450816    2.257299   16.327787    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733634    5.942174   14.202510    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020241    8.175156   14.194355    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303425    5.945607   14.200750    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.585690    8.177841   14.194429    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591494    6.707674   16.294638    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298426    8.939289   16.303153    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018718    6.706971   16.287967    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.292351    1.502075   14.210611    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586479    3.719653   14.191207    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.156747    4.477889   16.278826    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.585513    2.250160   16.293976    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164373    5.949054   14.191421    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448842    8.175024   14.189018    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.731736    8.927651   16.284378    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444520    6.703009   16.289455    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163017    8.932058   16.282334    ( 0.0000,  0.0000,  0.0000)
  48 H      0.272184    1.249656   20.082748    ( 0.0000,  0.0000,  0.0000)
  49 H      7.183814    2.114179   19.040908    ( 0.0000,  0.0000,  0.0000)
  50 H      5.817760    2.173523   20.787437    ( 0.0000,  0.0000,  0.0000)
  51 H      2.882577    4.079398   19.506423    ( 0.0000,  0.0000,  0.0000)
  52 H      3.907804    3.603694   18.191974    ( 0.0000,  0.0000,  0.0000)
  53 H      0.744334    3.565147   20.054860    ( 0.0000,  0.0000,  0.0000)
  54 H      0.937698    4.734586   19.032478    ( 0.0000,  0.0000,  0.0000)
  55 H      4.465096    1.330531   20.706123    ( 0.0000,  0.0000,  0.0000)
  56 H      4.302945    3.141911   19.964640    ( 0.0000,  0.0000,  0.0000)
  57 H      0.422046    5.852357   20.830284    ( 0.0000,  0.0000,  0.0000)
  58 H      6.690486    6.552442   20.950981    ( 0.0000,  0.0000,  0.0000)
  59 H      2.815422    8.690961   20.052604    ( 0.0000,  0.0000,  0.0000)
  60 H      4.009754    8.762816   19.023536    ( 0.0000,  0.0000,  0.0000)
  61 H      0.613249    7.876845   20.419387    ( 0.0000,  0.0000,  0.0000)
  62 H      0.978797    8.501029   18.980909    ( 0.0000,  0.0000,  0.0000)
  63 H      4.671080    5.604527   20.239259    ( 0.0000,  0.0000,  0.0000)
  64 H      4.522418    7.146758   20.529820    ( 0.0000,  0.0000,  0.0000)
  65 O      7.460467    2.130179   19.997879    ( 0.0000,  0.0000,  0.0000)
  66 O      3.869877    3.908135   19.237003    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099456    8.695275   19.949022    ( 0.0000,  0.0000,  0.0000)
  68 O      4.816728    2.264757   20.889804    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.024888    6.708728   21.069210    ( 0.0000,  0.0000,  0.0000)
  70 O      3.834396    8.718627   20.001745    ( 0.0000,  0.0000,  0.0000)
  71 O      1.267510    4.430446   19.923159    ( 0.0000,  0.0000,  0.0000)
  72 O      4.994274    6.318379   20.839153    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:16:40  -4.69   +inf  -266.568032    3             
iter:   2  06:17:43  -5.10  -3.49  -266.566395    2             
iter:   3  06:18:46  -5.81  -3.56  -266.565001    2             
iter:   4  06:19:49  -5.14  -4.04  -266.565048    2             
iter:   5  06:20:52  -6.35  -4.14  -266.564757    2             
iter:   6  06:21:56  -6.27  -4.34  -266.564725    2             
iter:   7  06:22:59  -6.97  -4.58  -266.564718    2             
iter:   8  06:24:02  -7.36  -4.74  -266.564721    2             
iter:   9  06:25:05  -7.92  -4.83  -266.564709    2             

Converged after 9 iterations.

Dipole moment: (35.341097, 25.040804, -0.087992) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.107694
Potential:     +464.875609
External:        +0.000000
XC:            -121.995099
Entropy (-ST):   -0.550648
Local:          +10.937799
--------------------------
Free energy:   -266.840032
Extrapolated:  -266.564709

Fermi level: -2.39236

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.63386    0.22949
  0   295     -2.60307    0.22290
  0   296     -2.57388    0.21500
  0   297     -2.43036    0.14847

  1   294     -2.69961    0.23894
  1   295     -2.67222    0.23565
  1   296     -2.63230    0.22919
  1   297     -2.51221    0.19206



Forces in eV/Ang:
  0 Cu    0.00028    0.00183    0.04263
  1 Cu    0.00135   -0.00083    0.04854
  2 Cu   -0.00013   -0.00105    0.04150
  3 Cu    0.00239    0.00074    0.04608
  4 Cu    0.00521    0.00539   -0.01154
  5 Cu    0.00328    0.02425   -0.01765
  6 Cu   -0.00303    0.00038   -0.01949
  7 Cu    0.00119    0.01992   -0.00205
  8 Cu   -0.01645   -0.01032   -0.01051
  9 Cu   -0.01068   -0.00627   -0.01255
 10 Cu   -0.00203   -0.00513   -0.00780
 11 Cu    0.00597   -0.00456   -0.00722
 12 Cu   -0.01368   -0.01398    0.01331
 13 Cu    0.03843   -0.05570   -0.12348
 14 Cu   -0.01076    0.04869   -0.19502
 15 Cu   -0.00632   -0.01541   -0.05205
 16 Cu    0.00077    0.00188    0.04551
 17 Cu    0.00225    0.00067    0.03882
 18 Cu   -0.00009    0.00138    0.04317
 19 Cu    0.00090    0.00102    0.04238
 20 Cu   -0.00200    0.00332   -0.02034
 21 Cu   -0.00042    0.01500   -0.01131
 22 Cu   -0.00678    0.01767   -0.02593
 23 Cu   -0.00153    0.02865   -0.04104
 24 Cu    0.00082    0.00114    0.00577
 25 Cu    0.00436    0.00197   -0.00147
 26 Cu   -0.00110   -0.00230    0.00678
 27 Cu    0.00061   -0.01423    0.01425
 28 Cu    0.00660   -0.01393    0.01655
 29 Cu   -0.00443   -0.00677    0.01212
 30 Cu    0.00137    0.00164    0.04582
 31 Cu   -0.00256   -0.00078    0.04182
 32 Cu   -0.00565    0.02691    0.01514
 33 Cu   -0.00234    0.00744   -0.04056
 34 Cu    0.02091   -0.01311   -0.02191
 35 Cu    0.00410   -0.00002   -0.00056
 36 Cu    0.01387   -0.01014    0.02687
 37 Cu   -0.00104   -0.00012    0.02329
 38 Cu    0.00098    0.00512    0.04285
 39 Cu   -0.00192    0.00040    0.04506
 40 Cu   -0.00581    0.01613   -0.03157
 41 Cu    0.00719    0.00140   -0.02139
 42 Cu    0.00832    0.01542   -0.02884
 43 Cu   -0.00469    0.00089    0.00178
 44 Cu   -0.00077   -0.00010    0.00747
 45 Cu   -0.00081    0.00547    0.02780
 46 Cu    0.00058    0.00037    0.02038
 47 Cu   -0.00288   -0.00549    0.01716
 48 H    -0.01644    0.00347    0.00333
 49 H     0.03708    0.02316   -0.01631
 50 H    -0.04045    0.10923   -0.17975
 51 H    -0.07660   -0.07170   -0.17184
 52 H    -0.08821    0.22775    1.11581
 53 H     0.05862   -0.01808   -0.02817
 54 H     0.06879   -0.00973   -0.02378
 55 H    -0.08350    0.07277   -0.17357
 56 H     0.15233   -0.35034   -0.01296
 57 H    -0.00523   -0.00828   -0.01022
 58 H     0.00059   -0.02366   -0.00606
 59 H     0.00135    0.00292   -0.00006
 60 H     0.00711    0.00003    0.01273
 61 H     0.01967    0.03020   -0.02125
 62 H     0.00970    0.02416   -0.00613
 63 H     0.04827    0.08033   -0.05178
 64 H    -0.00488    0.03649   -0.01380
 65 O    -0.03843    0.00414    0.01282
 66 O    -0.06498   -0.29041   -0.29086
 67 O     0.00629    0.01155   -0.00679
 68 O    -0.09593    0.17268   -0.39459
 69 O     0.01251   -0.05041    0.01670
 70 O     0.01747    0.04639    0.00108
 71 O     0.11295   -0.02973   -0.03987
 72 O    -0.04267    0.01817    0.02985

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH   H  H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.169415    1.502988   14.201602    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447736    3.719450   14.192844    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735200    1.501834   14.206605    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020871    3.718211   14.200077    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308609    4.475567   16.300305    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.003936    2.268173   16.366142    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731719    4.468088   16.291617    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450457    2.257162   16.328137    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733449    5.941830   14.202951    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019997    8.175122   14.194248    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303270    5.945728   14.200636    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.585531    8.178095   14.194370    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591262    6.707811   16.294681    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298145    8.939394   16.303019    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018520    6.707075   16.288039    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.292051    1.502262   14.210693    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586308    3.719771   14.191026    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.156450    4.478046   16.278902    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.585320    2.250305   16.293790    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164184    5.949150   14.191318    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448772    8.174958   14.188965    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.731483    8.927615   16.284211    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444221    6.703006   16.289634    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162790    8.932042   16.282358    ( 0.0000,  0.0000,  0.0000)
  48 H      0.272701    1.249843   20.082320    ( 0.0000,  0.0000,  0.0000)
  49 H      7.184808    2.114686   19.040442    ( 0.0000,  0.0000,  0.0000)
  50 H      5.819151    2.172279   20.789775    ( 0.0000,  0.0000,  0.0000)
  51 H      2.884465    4.079346   19.507107    ( 0.0000,  0.0000,  0.0000)
  52 H      3.910443    3.604470   18.189987    ( 0.0000,  0.0000,  0.0000)
  53 H      0.747197    3.564239   20.054042    ( 0.0000,  0.0000,  0.0000)
  54 H      0.943034    4.734647   19.032934    ( 0.0000,  0.0000,  0.0000)
  55 H      4.466584    1.329421   20.708239    ( 0.0000,  0.0000,  0.0000)
  56 H      4.303646    3.144334   19.963171    ( 0.0000,  0.0000,  0.0000)
  57 H      0.421194    5.850241   20.830903    ( 0.0000,  0.0000,  0.0000)
  58 H      6.689229    6.549658   20.951215    ( 0.0000,  0.0000,  0.0000)
  59 H      2.815227    8.690994   20.052467    ( 0.0000,  0.0000,  0.0000)
  60 H      4.008719    8.762629   19.022888    ( 0.0000,  0.0000,  0.0000)
  61 H      0.612954    7.876033   20.419504    ( 0.0000,  0.0000,  0.0000)
  62 H      0.978078    8.500084   18.981478    ( 0.0000,  0.0000,  0.0000)
  63 H      4.669029    5.603622   20.239066    ( 0.0000,  0.0000,  0.0000)
  64 H      4.520770    7.145947   20.529452    ( 0.0000,  0.0000,  0.0000)
  65 O      7.461773    2.130662   19.997250    ( 0.0000,  0.0000,  0.0000)
  66 O      3.871887    3.909031   19.236279    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099024    8.694391   19.949190    ( 0.0000,  0.0000,  0.0000)
  68 O      4.818330    2.263436   20.891470    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.025594    6.706078   21.068625    ( 0.0000,  0.0000,  0.0000)
  70 O      3.834286    8.718129   20.000651    ( 0.0000,  0.0000,  0.0000)
  71 O      1.270174    4.430366   19.924271    ( 0.0000,  0.0000,  0.0000)
  72 O      4.992573    6.317484   20.838631    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:28:08  -4.73   +inf  -266.560804    3             
iter:   2  06:29:11  -5.41  -3.60  -266.559936    3             
iter:   3  06:30:14  -6.17  -3.71  -266.559425    2             
iter:   4  06:31:17  -5.77  -4.01  -266.559262    3             
iter:   5  06:32:20  -6.16  -4.15  -266.559155    2             
iter:   6  06:33:23  -6.67  -4.28  -266.559109    2             
iter:   7  06:34:26  -6.06  -4.46  -266.559189    2             
iter:   8  06:35:29  -7.18  -4.64  -266.559220    2             
iter:   9  06:36:33  -6.61  -4.59  -266.559133    2             
iter:  10  06:37:36  -7.89  -4.92  -266.559139    2             

Converged after 10 iterations.

Dipole moment: (35.428197, 25.049331, -0.092138) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.194941
Potential:     +464.955768
External:        +0.000000
XC:            -121.984072
Entropy (-ST):   -0.550615
Local:          +10.939413
--------------------------
Free energy:   -266.834447
Extrapolated:  -266.559139

Fermi level: -2.39555

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.63733    0.22954
  0   295     -2.60613    0.22287
  0   296     -2.57697    0.21497
  0   297     -2.43354    0.14846

  1   294     -2.70300    0.23896
  1   295     -2.67539    0.23565
  1   296     -2.63556    0.22921
  1   297     -2.51530    0.19202



Forces in eV/Ang:
  0 Cu    0.00044    0.00169    0.04259
  1 Cu    0.00142   -0.00075    0.04802
  2 Cu   -0.00037   -0.00102    0.04173
  3 Cu    0.00250    0.00095    0.04599
  4 Cu    0.00499    0.00571   -0.00922
  5 Cu    0.00331    0.02416   -0.01657
  6 Cu   -0.00365    0.00043   -0.01827
  7 Cu    0.00097    0.01998   -0.00101
  8 Cu   -0.01612   -0.01058   -0.00918
  9 Cu   -0.01026   -0.00606   -0.01310
 10 Cu   -0.00220   -0.00597   -0.00676
 11 Cu    0.00562   -0.00421   -0.00777
 12 Cu   -0.01407   -0.01445    0.01519
 13 Cu    0.03952   -0.05651   -0.12376
 14 Cu   -0.01072    0.04981   -0.19813
 15 Cu   -0.00624   -0.01539   -0.05050
 16 Cu    0.00048    0.00189    0.04498
 17 Cu    0.00223    0.00066    0.03856
 18 Cu   -0.00008    0.00156    0.04265
 19 Cu    0.00071    0.00087    0.04204
 20 Cu   -0.00215    0.00354   -0.01989
 21 Cu   -0.00111    0.01484   -0.00942
 22 Cu   -0.00676    0.01793   -0.02587
 23 Cu   -0.00129    0.02936   -0.04081
 24 Cu    0.00086    0.00138    0.00705
 25 Cu    0.00410    0.00168    0.00032
 26 Cu   -0.00098   -0.00310    0.00796
 27 Cu    0.00054   -0.01364    0.01592
 28 Cu    0.00688   -0.01357    0.01882
 29 Cu   -0.00459   -0.00680    0.01335
 30 Cu    0.00145    0.00168    0.04564
 31 Cu   -0.00272   -0.00084    0.04166
 32 Cu   -0.00577    0.02719    0.01569
 33 Cu   -0.00186    0.00756   -0.03965
 34 Cu    0.02078   -0.01341   -0.02051
 35 Cu    0.00411   -0.00007    0.00143
 36 Cu    0.01388   -0.01025    0.02885
 37 Cu   -0.00171   -0.00083    0.02596
 38 Cu    0.00128    0.00525    0.04268
 39 Cu   -0.00172    0.00021    0.04493
 40 Cu   -0.00570    0.01631   -0.03108
 41 Cu    0.00691    0.00063   -0.02019
 42 Cu    0.00863    0.01535   -0.02723
 43 Cu   -0.00436    0.00075    0.00342
 44 Cu   -0.00088    0.00026    0.00847
 45 Cu   -0.00072    0.00572    0.02932
 46 Cu    0.00087    0.00064    0.02162
 47 Cu   -0.00319   -0.00523    0.01882
 48 H    -0.01533    0.00275    0.00318
 49 H     0.03529    0.02309   -0.01698
 50 H    -0.03981    0.10819   -0.18132
 51 H    -0.07592   -0.07096   -0.17674
 52 H    -0.09048    0.22687    1.12296
 53 H     0.06099   -0.00874   -0.02845
 54 H     0.06161   -0.00628   -0.03093
 55 H    -0.08114    0.07489   -0.17607
 56 H     0.15411   -0.35332   -0.01978
 57 H     0.00903   -0.03422   -0.01836
 58 H     0.01788   -0.01951   -0.00570
 59 H     0.00860    0.00156   -0.00072
 60 H     0.01265    0.00169   -0.00869
 61 H     0.02060    0.03088   -0.02183
 62 H     0.00846    0.02154   -0.01945
 63 H     0.04857    0.07851   -0.05377
 64 H    -0.00303    0.03738   -0.01489
 65 O    -0.03482    0.00417    0.01662
 66 O    -0.07170   -0.29054   -0.28889
 67 O     0.00659    0.01261    0.00878
 68 O    -0.09829    0.17711   -0.39345
 69 O    -0.02238   -0.02207    0.02544
 70 O     0.00367    0.04441    0.03099
 71 O     0.11286   -0.04883   -0.03196
 72 O    -0.03736    0.02081    0.03557

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH   H  H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.169290    1.503040   14.201631    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447578    3.719500   14.193306    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735095    1.501997   14.206850    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020671    3.718252   14.200707    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308426    4.475851   16.300431    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.003384    2.268506   16.367524    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731360    4.468014   16.293132    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450008    2.257034   16.328576    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733237    5.941539   14.203398    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019742    8.175123   14.194210    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303086    5.945918   14.200588    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.585338    8.178363   14.194374    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590985    6.707980   16.294843    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297781    8.939615   16.303041    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018275    6.707238   16.288268    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.291700    1.502462   14.210944    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586118    3.719900   14.190928    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.156089    4.478252   16.279145    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.585044    2.250443   16.293784    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163981    5.949318   14.191297    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448664    8.174923   14.188982    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.731209    8.927577   16.284231    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443923    6.703044   16.289985    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162527    8.932085   16.282519    ( 0.0000,  0.0000,  0.0000)
  48 H      0.273616    1.249983   20.081799    ( 0.0000,  0.0000,  0.0000)
  49 H      7.185810    2.115401   19.040339    ( 0.0000,  0.0000,  0.0000)
  50 H      5.820843    2.170807   20.792010    ( 0.0000,  0.0000,  0.0000)
  51 H      2.887049    4.078807   19.508103    ( 0.0000,  0.0000,  0.0000)
  52 H      3.913904    3.604589   18.187059    ( 0.0000,  0.0000,  0.0000)
  53 H      0.750640    3.563355   20.053105    ( 0.0000,  0.0000,  0.0000)
  54 H      0.949114    4.734817   19.033512    ( 0.0000,  0.0000,  0.0000)
  55 H      4.468563    1.328007   20.710306    ( 0.0000,  0.0000,  0.0000)
  56 H      4.305180    3.145795   19.961761    ( 0.0000,  0.0000,  0.0000)
  57 H      0.420561    5.847195   20.831353    ( 0.0000,  0.0000,  0.0000)
  58 H      6.688224    6.546558   20.951451    ( 0.0000,  0.0000,  0.0000)
  59 H      2.815179    8.690795   20.052433    ( 0.0000,  0.0000,  0.0000)
  60 H      4.007810    8.762583   19.022019    ( 0.0000,  0.0000,  0.0000)
  61 H      0.612582    7.875070   20.419658    ( 0.0000,  0.0000,  0.0000)
  62 H      0.977190    8.498868   18.981853    ( 0.0000,  0.0000,  0.0000)
  63 H      4.666744    5.602474   20.238883    ( 0.0000,  0.0000,  0.0000)
  64 H      4.519002    7.145052   20.528945    ( 0.0000,  0.0000,  0.0000)
  65 O      7.463431    2.131255   19.996650    ( 0.0000,  0.0000,  0.0000)
  66 O      3.874174    3.909443   19.235390    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098584    8.693311   19.949732    ( 0.0000,  0.0000,  0.0000)
  68 O      4.820224    2.262023   20.893366    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.027220    6.703773   21.068196    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833862    8.717457   20.000173    ( 0.0000,  0.0000,  0.0000)
  71 O      1.273076    4.429941   19.926094    ( 0.0000,  0.0000,  0.0000)
  72 O      4.991009    6.316286   20.837946    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:39:36  -4.67   +inf  -266.552804    3             
iter:   2  06:40:39  -5.79  -3.79  -266.552801    3             
iter:   3  06:41:42  -6.45  -3.88  -266.552620    2             
iter:   4  06:42:45  -6.07  -3.97  -266.552640    3             
iter:   5  06:43:48  -6.43  -4.14  -266.552529    2             
iter:   6  06:44:52  -7.12  -4.39  -266.552513    2             
iter:   7  06:45:55  -6.81  -4.54  -266.552503    2             
iter:   8  06:46:58  -7.85  -4.71  -266.552492    2             

Converged after 8 iterations.

Dipole moment: (35.588617, 25.051009, -0.095693) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.144183
Potential:     +464.895927
External:        +0.000000
XC:            -121.964071
Entropy (-ST):   -0.550661
Local:          +10.935166
--------------------------
Free energy:   -266.827823
Extrapolated:  -266.552492

Fermi level: -2.39920

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.64145    0.22963
  0   295     -2.60981    0.22287
  0   296     -2.58052    0.21494
  0   297     -2.43725    0.14850

  1   294     -2.70689    0.23898
  1   295     -2.67891    0.23563
  1   296     -2.63927    0.22922
  1   297     -2.51877    0.19194



Forces in eV/Ang:
  0 Cu    0.00051    0.00169    0.04101
  1 Cu    0.00203   -0.00057    0.04561
  2 Cu   -0.00087   -0.00086    0.04049
  3 Cu    0.00194    0.00121    0.04379
  4 Cu    0.00467    0.00557   -0.00970
  5 Cu    0.00248    0.02358   -0.01715
  6 Cu   -0.00304    0.00020   -0.01942
  7 Cu    0.00149    0.01937   -0.00191
  8 Cu   -0.01634   -0.01121   -0.00996
  9 Cu   -0.01119   -0.00585   -0.01496
 10 Cu   -0.00300   -0.00747   -0.00804
 11 Cu    0.00621   -0.00353   -0.00998
 12 Cu   -0.01358   -0.01460    0.01110
 13 Cu    0.04069   -0.05707   -0.12987
 14 Cu   -0.01085    0.05060   -0.20510
 15 Cu   -0.00647   -0.01479   -0.05456
 16 Cu    0.00096    0.00175    0.04259
 17 Cu    0.00213    0.00039    0.03708
 18 Cu   -0.00007    0.00149    0.03998
 19 Cu    0.00119    0.00059    0.04015
 20 Cu   -0.00151    0.00401   -0.02085
 21 Cu   -0.00062    0.01533   -0.01006
 22 Cu   -0.00675    0.01864   -0.02749
 23 Cu   -0.00125    0.03132   -0.04170
 24 Cu    0.00156    0.00112    0.00640
 25 Cu    0.00482    0.00201    0.00042
 26 Cu   -0.00051   -0.00408    0.00686
 27 Cu    0.00083   -0.01338    0.01094
 28 Cu    0.00769   -0.01439    0.01445
 29 Cu   -0.00429   -0.00658    0.00804
 30 Cu    0.00189    0.00176    0.04421
 31 Cu   -0.00275   -0.00053    0.03953
 32 Cu   -0.00580    0.02706    0.01516
 33 Cu   -0.00256    0.00730   -0.04075
 34 Cu    0.02197   -0.01437   -0.02199
 35 Cu    0.00457    0.00007    0.00160
 36 Cu    0.01317   -0.01014    0.02464
 37 Cu   -0.00151   -0.00100    0.02073
 38 Cu    0.00078    0.00510    0.04046
 39 Cu   -0.00208   -0.00007    0.04324
 40 Cu   -0.00648    0.01693   -0.03170
 41 Cu    0.00667    0.00057   -0.02038
 42 Cu    0.00774    0.01578   -0.02786
 43 Cu   -0.00463    0.00117    0.00334
 44 Cu   -0.00184    0.00034    0.00770
 45 Cu   -0.00100    0.00513    0.02513
 46 Cu    0.00044    0.00116    0.01626
 47 Cu   -0.00353   -0.00565    0.01395
 48 H    -0.01709    0.00511    0.00298
 49 H     0.03172    0.02253   -0.02573
 50 H    -0.03813    0.10846   -0.18140
 51 H    -0.07815   -0.07066   -0.18359
 52 H    -0.09639    0.23043    1.14130
 53 H     0.05293   -0.01521   -0.02431
 54 H     0.06197   -0.00855   -0.01919
 55 H    -0.07925    0.08120   -0.17637
 56 H     0.15316   -0.35117   -0.02741
 57 H    -0.00700   -0.00272   -0.01013
 58 H     0.00060   -0.02008   -0.00968
 59 H    -0.00046   -0.00004    0.00028
 60 H     0.01104    0.00116    0.00675
 61 H     0.01839    0.02933   -0.01989
 62 H     0.01022    0.02327   -0.00881
 63 H     0.04805    0.07545   -0.05613
 64 H     0.00421    0.02781   -0.01195
 65 O    -0.03002   -0.00208    0.03094
 66 O    -0.06493   -0.30271   -0.29177
 67 O     0.00455    0.01193   -0.00531
 68 O    -0.09946    0.17401   -0.39850
 69 O     0.02250   -0.05602    0.01849
 70 O     0.01882    0.04718    0.01578
 71 O     0.11169   -0.03671   -0.04440
 72 O    -0.04163    0.03390    0.03670

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH   H  H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.169109    1.503021   14.201734    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447275    3.719557   14.193576    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734948    1.502040   14.207130    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020561    3.718321   14.201155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308246    4.476201   16.300552    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.002693    2.269012   16.369056    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730935    4.468042   16.294261    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449414    2.256931   16.328886    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733001    5.941427   14.203799    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019515    8.175153   14.194235    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302898    5.946190   14.200653    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.585126    8.178574   14.194408    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590663    6.708203   16.294902    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297349    8.939947   16.303023    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017988    6.707493   16.288420    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.291344    1.502622   14.211334    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585917    3.720043   14.190966    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.155607    4.478504   16.279378    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.584671    2.250546   16.293735    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163746    5.949581   14.191390    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448457    8.174935   14.189049    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730892    8.927509   16.284264    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443604    6.703152   16.290264    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162197    8.932178   16.282593    ( 0.0000,  0.0000,  0.0000)
  48 H      0.274862    1.250202   20.081161    ( 0.0000,  0.0000,  0.0000)
  49 H      7.186587    2.116359   19.040170    ( 0.0000,  0.0000,  0.0000)
  50 H      5.822947    2.169128   20.793935    ( 0.0000,  0.0000,  0.0000)
  51 H      2.890470    4.077661   19.509233    ( 0.0000,  0.0000,  0.0000)
  52 H      3.918282    3.603681   18.183017    ( 0.0000,  0.0000,  0.0000)
  53 H      0.754365    3.562184   20.052270    ( 0.0000,  0.0000,  0.0000)
  54 H      0.956111    4.735008   19.034857    ( 0.0000,  0.0000,  0.0000)
  55 H      4.471140    1.326538   20.712141    ( 0.0000,  0.0000,  0.0000)
  56 H      4.307769    3.146146   19.960315    ( 0.0000,  0.0000,  0.0000)
  57 H      0.419433    5.844605   20.831978    ( 0.0000,  0.0000,  0.0000)
  58 H      6.686702    6.543092   20.951445    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814906    8.690256   20.052574    ( 0.0000,  0.0000,  0.0000)
  60 H      4.007021    8.762706   19.021579    ( 0.0000,  0.0000,  0.0000)
  61 H      0.612007    7.873869   20.419952    ( 0.0000,  0.0000,  0.0000)
  62 H      0.976197    8.497461   18.982492    ( 0.0000,  0.0000,  0.0000)
  63 H      4.664125    5.600747   20.238558    ( 0.0000,  0.0000,  0.0000)
  64 H      4.517480    7.143509   20.528416    ( 0.0000,  0.0000,  0.0000)
  65 O      7.465741    2.131636   19.996862    ( 0.0000,  0.0000,  0.0000)
  66 O      3.877222    3.908802   19.234706    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098064    8.692035   19.950065    ( 0.0000,  0.0000,  0.0000)
  68 O      4.822394    2.260182   20.895411    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.027822    6.700314   21.067611    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833749    8.716714   19.999798    ( 0.0000,  0.0000,  0.0000)
  71 O      1.276126    4.429750   19.928238    ( 0.0000,  0.0000,  0.0000)
  72 O      4.989421    6.315440   20.837111    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:52:08  -4.51   +inf  -266.548867    3             
iter:   2  06:53:11  -4.86  -3.36  -266.547117    3             
iter:   3  06:54:14  -5.74  -3.46  -266.544909    2             
iter:   4  06:55:17  -5.81  -3.94  -266.544792    3             
iter:   5  06:56:21  -6.28  -4.08  -266.544637    2             
iter:   6  06:57:24  -6.74  -4.16  -266.544616    2             
iter:   7  06:58:27  -6.30  -4.40  -266.544692    2             
iter:   8  06:59:31  -7.68  -4.57  -266.544673    2             

Converged after 8 iterations.

Dipole moment: (35.688236, 25.046435, -0.102945) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.471119
Potential:     +465.180215
External:        +0.000000
XC:            -121.913059
Entropy (-ST):   -0.550583
Local:          +10.934580
--------------------------
Free energy:   -266.819965
Extrapolated:  -266.544673

Fermi level: -2.40389

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.64650    0.22970
  0   295     -2.61430    0.22283
  0   296     -2.58506    0.21489
  0   297     -2.44187    0.14846

  1   294     -2.71183    0.23901
  1   295     -2.68344    0.23561
  1   296     -2.64401    0.22923
  1   297     -2.52351    0.19196



Forces in eV/Ang:
  0 Cu    0.00014    0.00152    0.04326
  1 Cu    0.00077   -0.00129    0.04976
  2 Cu    0.00006   -0.00145    0.04195
  3 Cu    0.00311    0.00027    0.04748
  4 Cu    0.00518    0.00678   -0.00390
  5 Cu    0.00422    0.02485   -0.01480
  6 Cu   -0.00594    0.00084   -0.01432
  7 Cu    0.00015    0.02121    0.00150
  8 Cu   -0.01575   -0.00932   -0.00799
  9 Cu   -0.00786   -0.00509   -0.01585
 10 Cu   -0.00165   -0.00525   -0.00749
 11 Cu    0.00349   -0.00382   -0.01191
 12 Cu   -0.01285   -0.01437    0.01298
 13 Cu    0.04237   -0.05991   -0.13015
 14 Cu   -0.01164    0.04995   -0.20237
 15 Cu   -0.00600   -0.01499   -0.05172
 16 Cu   -0.00005    0.00226    0.04677
 17 Cu    0.00246    0.00145    0.03893
 18 Cu   -0.00017    0.00182    0.04521
 19 Cu    0.00026    0.00149    0.04309
 20 Cu   -0.00311    0.00340   -0.01902
 21 Cu   -0.00305    0.01383   -0.00501
 22 Cu   -0.00703    0.01795   -0.02413
 23 Cu   -0.00105    0.02931   -0.04247
 24 Cu    0.00100    0.00174    0.00903
 25 Cu    0.00350   -0.00020    0.00182
 26 Cu   -0.00124   -0.00430    0.01106
 27 Cu    0.00135   -0.01043    0.01546
 28 Cu    0.00879   -0.01576    0.01968
 29 Cu   -0.00311   -0.00463    0.01044
 30 Cu    0.00133    0.00140    0.04605
 31 Cu   -0.00263   -0.00181    0.04279
 32 Cu   -0.00664    0.02819    0.01745
 33 Cu   -0.00062    0.00823   -0.03688
 34 Cu    0.02011   -0.01307   -0.02093
 35 Cu    0.00407   -0.00002    0.00272
 36 Cu    0.01317   -0.00897    0.02624
 37 Cu   -0.00202   -0.00253    0.02633
 38 Cu    0.00193    0.00567    0.04463
 39 Cu   -0.00148    0.00088    0.04588
 40 Cu   -0.00511    0.01607   -0.03029
 41 Cu    0.00646   -0.00120   -0.01782
 42 Cu    0.01000    0.01477   -0.02327
 43 Cu   -0.00302   -0.00120    0.00533
 44 Cu   -0.00029   -0.00003    0.01037
 45 Cu   -0.00035    0.00492    0.02867
 46 Cu   -0.00112    0.00256    0.01844
 47 Cu   -0.00503   -0.00720    0.01913
 48 H    -0.01061   -0.00602    0.00456
 49 H     0.04167    0.02247    0.00667
 50 H    -0.04091    0.10850   -0.17861
 51 H    -0.07740   -0.07291   -0.19095
 52 H    -0.10383    0.23973    1.17734
 53 H     0.05221   -0.01078   -0.02212
 54 H     0.05398   -0.00364   -0.03095
 55 H    -0.08311    0.07412   -0.17769
 56 H     0.14877   -0.34824   -0.03220
 57 H     0.01648   -0.04606   -0.02211
 58 H     0.02973   -0.01407   -0.00789
 59 H     0.00850   -0.00026   -0.00019
 60 H     0.01141    0.00116    0.00859
 61 H     0.02040    0.02997   -0.02072
 62 H     0.00976    0.02137   -0.01653
 63 H     0.05867    0.09513   -0.03871
 64 H    -0.00635    0.05012   -0.02106
 65 O    -0.04846    0.00927   -0.01107
 66 O    -0.05773   -0.31690   -0.32173
 67 O     0.00304    0.00845    0.00298
 68 O    -0.08314    0.18085   -0.39775
 69 O    -0.04070   -0.01048    0.03161
 70 O     0.00524    0.04871    0.01393
 71 O     0.12302   -0.05532   -0.03680
 72 O    -0.03404   -0.01546    0.03188

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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   /  |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH   H  H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168882    1.503020   14.202011    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446973    3.719659   14.193550    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734826    1.502065   14.207462    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020423    3.718399   14.201242    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308092    4.476612   16.300751    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.001839    2.269679   16.370882    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730423    4.468045   16.295211    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.448656    2.256845   16.329144    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732748    5.941403   14.204106    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019294    8.175248   14.194468    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302636    5.946411   14.200939    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584855    8.178682   14.194695    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590312    6.708629   16.295043    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296881    8.940344   16.303182    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017700    6.707946   16.288569    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.290882    1.502808   14.211944    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585663    3.720180   14.191236    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.154974    4.478841   16.279626    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.584153    2.250520   16.293895    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163554    5.949801   14.191724    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448215    8.174984   14.189309    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730555    8.927405   16.284464    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443182    6.703386   16.290515    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161705    8.932238   16.282787    ( 0.0000,  0.0000,  0.0000)
  48 H      0.276806    1.249861   20.080482    ( 0.0000,  0.0000,  0.0000)
  49 H      7.187616    2.117617   19.041768    ( 0.0000,  0.0000,  0.0000)
  50 H      5.825284    2.167301   20.795448    ( 0.0000,  0.0000,  0.0000)
  51 H      2.895025    4.075684   19.510401    ( 0.0000,  0.0000,  0.0000)
  52 H      3.923630    3.601722   18.177975    ( 0.0000,  0.0000,  0.0000)
  53 H      0.758346    3.560969   20.051718    ( 0.0000,  0.0000,  0.0000)
  54 H      0.963709    4.735493   19.036505    ( 0.0000,  0.0000,  0.0000)
  55 H      4.474046    1.324570   20.713441    ( 0.0000,  0.0000,  0.0000)
  56 H      4.311267    3.145644   19.958847    ( 0.0000,  0.0000,  0.0000)
  57 H      0.418985    5.840343   20.832163    ( 0.0000,  0.0000,  0.0000)
  58 H      6.686094    6.539583   20.951187    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814791    8.689329   20.052903    ( 0.0000,  0.0000,  0.0000)
  60 H      4.006390    8.763027   19.021906    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611306    7.872471   20.420367    ( 0.0000,  0.0000,  0.0000)
  62 H      0.975090    8.495823   18.983082    ( 0.0000,  0.0000,  0.0000)
  63 H      4.661729    5.599383   20.239087    ( 0.0000,  0.0000,  0.0000)
  64 H      4.515631    7.142460   20.527336    ( 0.0000,  0.0000,  0.0000)
  65 O      7.467744    2.132432   19.995612    ( 0.0000,  0.0000,  0.0000)
  66 O      3.881743    3.906662   19.233593    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097343    8.690326   19.950548    ( 0.0000,  0.0000,  0.0000)
  68 O      4.825832    2.257952   20.898279    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.030584    6.697996   21.067554    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833336    8.715997   19.999260    ( 0.0000,  0.0000,  0.0000)
  71 O      1.279928    4.428830   19.931144    ( 0.0000,  0.0000,  0.0000)
  72 O      4.988187    6.312083   20.835760    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:06:51  -4.37   +inf  -266.537049    3             
iter:   2  07:07:54  -5.49  -3.55  -266.536051    3             
iter:   3  07:08:57  -5.77  -3.73  -266.535664    3             
iter:   4  07:10:00  -5.65  -3.75  -266.535511    3             
iter:   5  07:11:03  -5.79  -3.96  -266.535356    3             
iter:   6  07:12:06  -6.29  -4.19  -266.535243    2             
iter:   7  07:13:09  -5.82  -4.30  -266.535297    2             
iter:   8  07:14:12  -7.15  -4.42  -266.535240    2             
iter:   9  07:15:15  -6.55  -4.49  -266.535214    2             
iter:  10  07:16:18  -7.17  -4.60  -266.535186    2             
iter:  11  07:17:21  -7.63  -4.78  -266.535198    2             

Converged after 11 iterations.

Dipole moment: (35.939735, 25.036692, -0.108407) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.398028
Potential:     +465.110692
External:        +0.000000
XC:            -121.910840
Entropy (-ST):   -0.550630
Local:          +10.938292
--------------------------
Free energy:   -266.810513
Extrapolated:  -266.535198

Fermi level: -2.40873

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.65192    0.22981
  0   295     -2.61907    0.22281
  0   296     -2.58962    0.21481
  0   297     -2.44673    0.14847

  1   294     -2.71698    0.23904
  1   295     -2.68812    0.23559
  1   296     -2.64887    0.22923
  1   297     -2.52818    0.19189



Forces in eV/Ang:
  0 Cu    0.00026    0.00163    0.04240
  1 Cu    0.00136   -0.00108    0.04833
  2 Cu   -0.00043   -0.00131    0.04127
  3 Cu    0.00263    0.00058    0.04616
  4 Cu    0.00488    0.00614   -0.00472
  5 Cu    0.00348    0.02443   -0.01459
  6 Cu   -0.00487    0.00031   -0.01494
  7 Cu    0.00064    0.02074    0.00146
  8 Cu   -0.01569   -0.00857   -0.01056
  9 Cu   -0.00778   -0.00565   -0.01368
 10 Cu   -0.00272   -0.00433   -0.00789
 11 Cu    0.00281   -0.00372   -0.00902
 12 Cu   -0.01691   -0.01763    0.01128
 13 Cu    0.04264   -0.05857   -0.13587
 14 Cu   -0.00985    0.04877   -0.20680
 15 Cu   -0.00404   -0.01289   -0.05404
 16 Cu    0.00028    0.00209    0.04527
 17 Cu    0.00235    0.00121    0.03815
 18 Cu   -0.00013    0.00175    0.04341
 19 Cu    0.00070    0.00117    0.04187
 20 Cu   -0.00270    0.00371   -0.01891
 21 Cu   -0.00232    0.01469   -0.00583
 22 Cu   -0.00706    0.01843   -0.02408
 23 Cu   -0.00080    0.02908   -0.04264
 24 Cu    0.00087    0.00176    0.00546
 25 Cu    0.00397   -0.00092   -0.00072
 26 Cu   -0.00110   -0.00371    0.00612
 27 Cu    0.00028   -0.01259    0.01316
 28 Cu    0.00717   -0.01375    0.01776
 29 Cu   -0.00429   -0.00829    0.00909
 30 Cu    0.00171    0.00150    0.04529
 31 Cu   -0.00275   -0.00148    0.04139
 32 Cu   -0.00690    0.02810    0.01825
 33 Cu   -0.00192    0.00785   -0.03749
 34 Cu    0.02070   -0.01255   -0.02375
 35 Cu    0.00436   -0.00024    0.00128
 36 Cu    0.01488   -0.01203    0.02430
 37 Cu   -0.00275    0.00056    0.02267
 38 Cu    0.00157    0.00556    0.04314
 39 Cu   -0.00179    0.00054    0.04491
 40 Cu   -0.00593    0.01648   -0.02986
 41 Cu    0.00633   -0.00070   -0.01765
 42 Cu    0.00880    0.01549   -0.02402
 43 Cu   -0.00365   -0.00198    0.00194
 44 Cu   -0.00040    0.00063    0.00675
 45 Cu   -0.00042    0.00899    0.02625
 46 Cu    0.00070    0.00025    0.01687
 47 Cu   -0.00380   -0.00455    0.01651
 48 H    -0.03032    0.02161   -0.00066
 49 H     0.01583    0.01803   -0.08621
 50 H    -0.01093    0.10398   -0.17657
 51 H    -0.05978   -0.07741   -0.20391
 52 H    -0.11259    0.24745    1.21581
 53 H     0.04071   -0.01782   -0.01786
 54 H     0.05097   -0.00846   -0.01618
 55 H    -0.07731    0.08765   -0.17074
 56 H     0.14478   -0.34373   -0.03600
 57 H    -0.03038    0.04807    0.00364
 58 H    -0.03150   -0.02061   -0.01592
 59 H     0.00405   -0.00066   -0.00106
 60 H     0.01653    0.00097   -0.02350
 61 H     0.01640    0.02866   -0.01927
 62 H     0.01040    0.02044   -0.01854
 63 H     0.02950    0.02442   -0.09712
 64 H     0.03479   -0.01793    0.00534
 65 O     0.00481   -0.02383    0.10051
 66 O    -0.07965   -0.31753   -0.33882
 67 O     0.00665    0.01472    0.00483
 68 O    -0.11432    0.16292   -0.39846
 69 O     0.09401   -0.10564    0.01175
 70 O     0.00948    0.04181    0.05602
 71 O     0.12949   -0.03712   -0.05477
 72 O    -0.05281    0.13855    0.07092

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH   H  H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168869    1.503030   14.202011    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446971    3.719660   14.193509    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734818    1.502072   14.207460    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020414    3.718399   14.201192    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308045    4.476579   16.300749    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.001792    2.269747   16.370907    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730435    4.468000   16.295161    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.448640    2.256867   16.329094    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732747    5.941415   14.204084    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019294    8.175260   14.194468    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302628    5.946386   14.200956    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584846    8.178662   14.194688    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590294    6.708636   16.295031    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296853    8.940379   16.303190    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017680    6.707937   16.288550    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.290870    1.502817   14.211953    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585654    3.720172   14.191268    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.154963    4.478816   16.279597    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.584114    2.250527   16.293893    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163553    5.949779   14.191734    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448204    8.175000   14.189305    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730547    8.927444   16.284471    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443185    6.703377   16.290486    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161686    8.932256   16.282776    ( 0.0000,  0.0000,  0.0000)
  48 H      0.276712    1.250051   20.080420    ( 0.0000,  0.0000,  0.0000)
  49 H      7.187375    2.117634   19.041106    ( 0.0000,  0.0000,  0.0000)
  50 H      5.825621    2.167258   20.795309    ( 0.0000,  0.0000,  0.0000)
  51 H      2.895450    4.075461   19.510343    ( 0.0000,  0.0000,  0.0000)
  52 H      3.923789    3.601581   18.177910    ( 0.0000,  0.0000,  0.0000)
  53 H      0.758271    3.560904   20.051827    ( 0.0000,  0.0000,  0.0000)
  54 H      0.963776    4.735505   19.036711    ( 0.0000,  0.0000,  0.0000)
  55 H      4.474142    1.324645   20.713343    ( 0.0000,  0.0000,  0.0000)
  56 H      4.311376    3.145568   19.958871    ( 0.0000,  0.0000,  0.0000)
  57 H      0.418640    5.841005   20.832339    ( 0.0000,  0.0000,  0.0000)
  58 H      6.685637    6.539525   20.951041    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814796    8.689251   20.052929    ( 0.0000,  0.0000,  0.0000)
  60 H      4.006495    8.763069   19.021657    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611240    7.872425   20.420409    ( 0.0000,  0.0000,  0.0000)
  62 H      0.975078    8.495787   18.983023    ( 0.0000,  0.0000,  0.0000)
  63 H      4.661451    5.598640   20.238592    ( 0.0000,  0.0000,  0.0000)
  64 H      4.516031    7.141795   20.527520    ( 0.0000,  0.0000,  0.0000)
  65 O      7.468268    2.132147   19.996543    ( 0.0000,  0.0000,  0.0000)
  66 O      3.881844    3.906480   19.233500    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097348    8.690321   19.950627    ( 0.0000,  0.0000,  0.0000)
  68 O      4.825728    2.257607   20.898556    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.029616    6.697253   21.067462    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833277    8.715935   19.999761    ( 0.0000,  0.0000,  0.0000)
  71 O      1.280183    4.428858   19.931085    ( 0.0000,  0.0000,  0.0000)
  72 O      4.988045    6.313310   20.836107    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:20:29  -5.54   +inf  -266.535624    2             
iter:   2  07:21:32  -6.15  -3.94  -266.535653    2             
iter:   3  07:22:35  -6.83  -4.01  -266.535446    2             
iter:   4  07:23:38  -5.63  -4.29  -266.535606    2             
iter:   5  07:24:41  -6.59  -4.39  -266.535436    2             
iter:   6  07:25:44  -6.48  -4.56  -266.535398    2             
iter:   7  07:26:48  -7.74  -4.83  -266.535395    2             

Converged after 7 iterations.

Dipole moment: (35.879729, 25.034649, -0.109233) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.418410
Potential:     +465.118410
External:        +0.000000
XC:            -121.897360
Entropy (-ST):   -0.550642
Local:          +10.937286
--------------------------
Free energy:   -266.810716
Extrapolated:  -266.535395

Fermi level: -2.40942

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.65261    0.22981
  0   295     -2.61976    0.22281
  0   296     -2.59030    0.21480
  0   297     -2.44743    0.14848

  1   294     -2.71767    0.23904
  1   295     -2.68882    0.23559
  1   296     -2.64954    0.22923
  1   297     -2.52887    0.19189



Forces in eV/Ang:
  0 Cu    0.00057    0.00192    0.04287
  1 Cu    0.00165   -0.00050    0.04761
  2 Cu   -0.00058   -0.00084    0.04222
  3 Cu    0.00253    0.00131    0.04591
  4 Cu    0.00468    0.00545   -0.00605
  5 Cu    0.00297    0.02392   -0.01409
  6 Cu   -0.00391   -0.00008   -0.01597
  7 Cu    0.00091    0.02004    0.00147
  8 Cu   -0.01586   -0.00948   -0.01164
  9 Cu   -0.00883   -0.00595   -0.01310
 10 Cu   -0.00332   -0.00548   -0.00824
 11 Cu    0.00346   -0.00363   -0.00852
 12 Cu   -0.01884   -0.01773    0.01387
 13 Cu    0.04134   -0.05642   -0.13165
 14 Cu   -0.00935    0.04884   -0.20641
 15 Cu   -0.00296   -0.01141   -0.05342
 16 Cu    0.00033    0.00171    0.04444
 17 Cu    0.00208    0.00044    0.03886
 18 Cu    0.00001    0.00143    0.04202
 19 Cu    0.00084    0.00039    0.04189
 20 Cu   -0.00243    0.00413   -0.01831
 21 Cu   -0.00149    0.01539   -0.00692
 22 Cu   -0.00710    0.01867   -0.02432
 23 Cu   -0.00093    0.03043   -0.04227
 24 Cu    0.00077    0.00143    0.00452
 25 Cu    0.00429    0.00009   -0.00127
 26 Cu   -0.00090   -0.00351    0.00458
 27 Cu    0.00005   -0.01397    0.01033
 28 Cu    0.00631   -0.01350    0.01721
 29 Cu   -0.00533   -0.01004    0.00986
 30 Cu    0.00156    0.00185    0.04601
 31 Cu   -0.00292   -0.00057    0.04115
 32 Cu   -0.00672    0.02778    0.01881
 33 Cu   -0.00266    0.00736   -0.03802
 34 Cu    0.02127   -0.01338   -0.02496
 35 Cu    0.00453   -0.00011    0.00060
 36 Cu    0.01640   -0.01240    0.02347
 37 Cu   -0.00296    0.00190    0.02696
 38 Cu    0.00139    0.00515    0.04242
 39 Cu   -0.00166   -0.00024    0.04503
 40 Cu   -0.00634    0.01704   -0.02893
 41 Cu    0.00644    0.00015   -0.01734
 42 Cu    0.00799    0.01598   -0.02487
 43 Cu   -0.00416   -0.00083    0.00149
 44 Cu   -0.00076    0.00079    0.00597
 45 Cu   -0.00083    0.00932    0.02735
 46 Cu    0.00164   -0.00119    0.01637
 47 Cu   -0.00291   -0.00441    0.01452
 48 H    -0.01843    0.00036    0.00340
 49 H     0.03563    0.01812   -0.01924
 50 H    -0.02838    0.10456   -0.17521
 51 H    -0.07302   -0.07419   -0.20151
 52 H    -0.11413    0.24733    1.21501
 53 H     0.04421   -0.00946   -0.01900
 54 H     0.04362   -0.00732   -0.02255
 55 H    -0.08290    0.07546   -0.17329
 56 H     0.14254   -0.34232   -0.03583
 57 H     0.00411   -0.01311   -0.01349
 58 H     0.01237   -0.01211   -0.00999
 59 H     0.00203    0.00029   -0.00062
 60 H     0.01096   -0.00077    0.00868
 61 H     0.01959    0.03069   -0.02063
 62 H     0.01228    0.02318   -0.01234
 63 H     0.06026    0.08819   -0.04518
 64 H     0.00393    0.03934   -0.01453
 65 O    -0.03333    0.00365    0.01996
 66 O    -0.06384   -0.31332   -0.32944
 67 O     0.00343    0.00882   -0.00307
 68 O    -0.08837    0.17848   -0.39707
 69 O     0.00349   -0.04796    0.02740
 70 O     0.01527    0.04710    0.01533
 71 O     0.13314   -0.05268   -0.05253
 72 O    -0.04334    0.00788    0.03880

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH   H  H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168837    1.503038   14.201995    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446950    3.719657   14.193423    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734790    1.502069   14.207451    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020400    3.718401   14.201085    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307905    4.476502   16.300783    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.001664    2.269940   16.371027    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730470    4.467893   16.295054    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.448618    2.256941   16.328984    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732741    5.941463   14.204038    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019292    8.175283   14.194454    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302614    5.946345   14.200986    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584828    8.178618   14.194650    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590250    6.708632   16.294957    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296776    8.940463   16.303200    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017620    6.707889   16.288516    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.290851    1.502827   14.211957    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585637    3.720155   14.191334    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.154961    4.478754   16.279515    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.584019    2.250565   16.293954    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163545    5.949745   14.191751    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448174    8.175039   14.189286    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730522    8.927541   16.284501    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443207    6.703334   16.290406    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161656    8.932301   16.282716    ( 0.0000,  0.0000,  0.0000)
  48 H      0.276684    1.250155   20.080340    ( 0.0000,  0.0000,  0.0000)
  49 H      7.187126    2.117676   19.040616    ( 0.0000,  0.0000,  0.0000)
  50 H      5.826131    2.167162   20.795006    ( 0.0000,  0.0000,  0.0000)
  51 H      2.896253    4.074984   19.510249    ( 0.0000,  0.0000,  0.0000)
  52 H      3.924142    3.601260   18.177744    ( 0.0000,  0.0000,  0.0000)
  53 H      0.758151    3.560878   20.052065    ( 0.0000,  0.0000,  0.0000)
  54 H      0.963828    4.735548   19.037107    ( 0.0000,  0.0000,  0.0000)
  55 H      4.474280    1.324618   20.713067    ( 0.0000,  0.0000,  0.0000)
  56 H      4.311594    3.145411   19.958930    ( 0.0000,  0.0000,  0.0000)
  57 H      0.418351    5.841638   20.832497    ( 0.0000,  0.0000,  0.0000)
  58 H      6.685225    6.539518   20.950788    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814753    8.689082   20.053002    ( 0.0000,  0.0000,  0.0000)
  60 H      4.006643    8.763137   19.021640    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611130    7.872344   20.420490    ( 0.0000,  0.0000,  0.0000)
  62 H      0.975080    8.495745   18.983006    ( 0.0000,  0.0000,  0.0000)
  63 H      4.661296    5.597929   20.238265    ( 0.0000,  0.0000,  0.0000)
  64 H      4.516471    7.141158   20.527633    ( 0.0000,  0.0000,  0.0000)
  65 O      7.468891    2.131916   19.997454    ( 0.0000,  0.0000,  0.0000)
  66 O      3.882323    3.906119   19.233422    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097308    8.690212   19.950663    ( 0.0000,  0.0000,  0.0000)
  68 O      4.825899    2.257056   20.899226    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.028707    6.696372   21.067479    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833266    8.715878   20.000229    ( 0.0000,  0.0000,  0.0000)
  71 O      1.280844    4.428688   19.930967    ( 0.0000,  0.0000,  0.0000)
  72 O      4.987855    6.314081   20.836402    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:30:33  -5.49   +inf  -266.534918    3             
iter:   2  07:31:36  -6.94  -4.19  -266.534828    2             
iter:   3  07:32:39  -5.46  -4.27  -266.534967    2             
iter:   4  07:33:43  -6.50  -4.37  -266.534755    2             
iter:   5  07:34:46  -6.51  -4.62  -266.534732    2             
iter:   6  07:35:49  -7.19  -4.73  -266.534725    2             
iter:   7  07:36:52  -7.91  -4.85  -266.534728    2             

Converged after 7 iterations.

Dipole moment: (35.828201, 25.027194, -0.110996) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.492673
Potential:     +465.177230
External:        +0.000000
XC:            -121.882743
Entropy (-ST):   -0.550634
Local:          +10.938774
--------------------------
Free energy:   -266.810044
Extrapolated:  -266.534728

Fermi level: -2.41061

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.65381    0.22981
  0   295     -2.62089    0.22280
  0   296     -2.59153    0.21482
  0   297     -2.44859    0.14846

  1   294     -2.71888    0.23904
  1   295     -2.68999    0.23558
  1   296     -2.65074    0.22923
  1   297     -2.53006    0.19189



Forces in eV/Ang:
  0 Cu    0.00020    0.00162    0.04249
  1 Cu    0.00159   -0.00158    0.04854
  2 Cu   -0.00070   -0.00146    0.04140
  3 Cu    0.00239    0.00003    0.04643
  4 Cu    0.00494    0.00570   -0.00468
  5 Cu    0.00324    0.02421   -0.01443
  6 Cu   -0.00463   -0.00010   -0.01472
  7 Cu    0.00085    0.02059    0.00183
  8 Cu   -0.01616   -0.00922   -0.01060
  9 Cu   -0.00796   -0.00546   -0.01338
 10 Cu   -0.00237   -0.00490   -0.00809
 11 Cu    0.00287   -0.00394   -0.00917
 12 Cu   -0.01700   -0.01665    0.01317
 13 Cu    0.04261   -0.05907   -0.13286
 14 Cu   -0.01064    0.04997   -0.20653
 15 Cu   -0.00387   -0.01266   -0.05313
 16 Cu    0.00051    0.00219    0.04542
 17 Cu    0.00240    0.00176    0.03838
 18 Cu   -0.00014    0.00186    0.04360
 19 Cu    0.00097    0.00166    0.04208
 20 Cu   -0.00258    0.00400   -0.01863
 21 Cu   -0.00217    0.01502   -0.00578
 22 Cu   -0.00709    0.01862   -0.02372
 23 Cu   -0.00115    0.02944   -0.04239
 24 Cu    0.00082    0.00171    0.00588
 25 Cu    0.00403    0.00005   -0.00107
 26 Cu   -0.00130   -0.00311    0.00671
 27 Cu    0.00045   -0.01255    0.01179
 28 Cu    0.00716   -0.01416    0.01792
 29 Cu   -0.00458   -0.00834    0.00982
 30 Cu    0.00205    0.00140    0.04544
 31 Cu   -0.00272   -0.00209    0.04154
 32 Cu   -0.00698    0.02779    0.01834
 33 Cu   -0.00226    0.00749   -0.03737
 34 Cu    0.02066   -0.01332   -0.02411
 35 Cu    0.00430   -0.00015    0.00028
 36 Cu    0.01588   -0.01117    0.02413
 37 Cu   -0.00286    0.00045    0.02755
 38 Cu    0.00136    0.00565    0.04335
 39 Cu   -0.00211    0.00106    0.04503
 40 Cu   -0.00607    0.01675   -0.02967
 41 Cu    0.00628   -0.00027   -0.01744
 42 Cu    0.00864    0.01588   -0.02395
 43 Cu   -0.00369   -0.00098    0.00206
 44 Cu   -0.00040    0.00030    0.00737
 45 Cu   -0.00051    0.00825    0.02743
 46 Cu    0.00053   -0.00014    0.01684
 47 Cu   -0.00396   -0.00521    0.01576
 48 H    -0.00586   -0.01859    0.00819
 49 H     0.05424    0.01944    0.04139
 50 H    -0.04198    0.10242   -0.17146
 51 H    -0.08387   -0.07244   -0.19943
 52 H    -0.11301    0.24648    1.21435
 53 H     0.05267   -0.00108   -0.01965
 54 H     0.04277   -0.00458   -0.02875
 55 H    -0.08521    0.06390   -0.17317
 56 H     0.14323   -0.34439   -0.03453
 57 H     0.03861   -0.07827   -0.03085
 58 H     0.05236   -0.00798   -0.00436
 59 H     0.00251    0.00039    0.00081
 60 H     0.00751   -0.00179    0.02987
 61 H     0.02335    0.03009   -0.02176
 62 H     0.01236    0.02276   -0.01042
 63 H     0.08084    0.13438   -0.00709
 64 H    -0.02220    0.08478   -0.03098
 65 O    -0.06626    0.02382   -0.04609
 66 O    -0.05683   -0.31533   -0.33009
 67 O     0.00205    0.00639   -0.00494
 68 O    -0.07150    0.19119   -0.40127
 69 O    -0.07510    0.01142    0.03907
 70 O     0.01768    0.04904   -0.00938
 71 O     0.12710   -0.06487   -0.04636
 72 O    -0.03317   -0.08141    0.01794

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH   H  H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
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 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168833    1.503038   14.201996    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446950    3.719658   14.193414    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734789    1.502069   14.207451    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020397    3.718400   14.201073    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307894    4.476497   16.300787    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.001653    2.269955   16.371041    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730470    4.467885   16.295046    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.448614    2.256947   16.328974    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732740    5.941466   14.204034    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019292    8.175285   14.194456    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302612    5.946341   14.200990    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584825    8.178615   14.194651    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590246    6.708634   16.294951    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296769    8.940470   16.303202    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017615    6.707886   16.288514    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.290848    1.502827   14.211958    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585635    3.720153   14.191339    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.154961    4.478751   16.279508    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.584009    2.250566   16.293965    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163545    5.949742   14.191754    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448172    8.175041   14.189287    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730520    8.927548   16.284506    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443207    6.703331   16.290398    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161651    8.932303   16.282712    ( 0.0000,  0.0000,  0.0000)
  48 H      0.276728    1.250091   20.080350    ( 0.0000,  0.0000,  0.0000)
  49 H      7.187173    2.117684   19.040800    ( 0.0000,  0.0000,  0.0000)
  50 H      5.826125    2.167146   20.794986    ( 0.0000,  0.0000,  0.0000)
  51 H      2.896295    4.074943   19.510249    ( 0.0000,  0.0000,  0.0000)
  52 H      3.924181    3.601230   18.177725    ( 0.0000,  0.0000,  0.0000)
  53 H      0.758166    3.560905   20.052086    ( 0.0000,  0.0000,  0.0000)
  54 H      0.963826    4.735560   19.037126    ( 0.0000,  0.0000,  0.0000)
  55 H      4.474282    1.324569   20.713035    ( 0.0000,  0.0000,  0.0000)
  56 H      4.311615    3.145392   19.958940    ( 0.0000,  0.0000,  0.0000)
  57 H      0.418444    5.841474   20.832452    ( 0.0000,  0.0000,  0.0000)
  58 H      6.685329    6.539536   20.950784    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814742    8.689066   20.053015    ( 0.0000,  0.0000,  0.0000)
  60 H      4.006640    8.763138   19.021742    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611131    7.872335   20.420495    ( 0.0000,  0.0000,  0.0000)
  62 H      0.975083    8.495743   18.983022    ( 0.0000,  0.0000,  0.0000)
  63 H      4.661371    5.598054   20.238392    ( 0.0000,  0.0000,  0.0000)
  64 H      4.516411    7.141279   20.527579    ( 0.0000,  0.0000,  0.0000)
  65 O      7.468824    2.131977   19.997283    ( 0.0000,  0.0000,  0.0000)
  66 O      3.882406    3.906082   19.233420    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097297    8.690187   19.950647    ( 0.0000,  0.0000,  0.0000)
  68 O      4.825990    2.257054   20.899281    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.028905    6.696489   21.067525    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833287    8.715885   20.000152    ( 0.0000,  0.0000,  0.0000)
  71 O      1.280903    4.428623   19.930968    ( 0.0000,  0.0000,  0.0000)
  72 O      4.987872    6.313769   20.836339    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:41:41  -5.75   +inf  -266.535023    3             
iter:   2  07:42:44  -6.55  -4.23  -266.534946    2             
iter:   3  07:43:47  -7.07  -4.33  -266.534847    2             
iter:   4  07:44:50  -6.69  -4.68  -266.534820    2             
iter:   5  07:45:54  -6.94  -5.00  -266.534806    2             
iter:   6  07:46:57  -7.98  -5.10  -266.534799    2             

Converged after 6 iterations.

Dipole moment: (35.842098, 25.026569, -0.110614) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.471877
Potential:     +465.159124
External:        +0.000000
XC:            -121.888352
Entropy (-ST):   -0.550656
Local:          +10.941634
--------------------------
Free energy:   -266.810127
Extrapolated:  -266.534799

Fermi level: -2.41074

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.65396    0.22981
  0   295     -2.62102    0.22280
  0   296     -2.59166    0.21482
  0   297     -2.44876    0.14848

  1   294     -2.71904    0.23905
  1   295     -2.69015    0.23559
  1   296     -2.65089    0.22924
  1   297     -2.53008    0.19184



Forces in eV/Ang:
  0 Cu    0.00023    0.00187    0.04130
  1 Cu    0.00170   -0.00080    0.04717
  2 Cu   -0.00077   -0.00116    0.04034
  3 Cu    0.00230    0.00082    0.04503
  4 Cu    0.00492    0.00615   -0.00589
  5 Cu    0.00317    0.02470   -0.01540
  6 Cu   -0.00451    0.00038   -0.01587
  7 Cu    0.00091    0.02109    0.00084
  8 Cu   -0.01617   -0.00858   -0.01064
  9 Cu   -0.00800   -0.00539   -0.01347
 10 Cu   -0.00245   -0.00431   -0.00804
 11 Cu    0.00293   -0.00377   -0.00909
 12 Cu   -0.01702   -0.01690    0.01176
 13 Cu    0.04180   -0.05811   -0.13475
 14 Cu   -0.01070    0.04915   -0.20647
 15 Cu   -0.00366   -0.01192   -0.05348
 16 Cu    0.00061    0.00190    0.04408
 17 Cu    0.00235    0.00095    0.03721
 18 Cu   -0.00010    0.00158    0.04226
 19 Cu    0.00106    0.00086    0.04089
 20 Cu   -0.00251    0.00352   -0.01956
 21 Cu   -0.00207    0.01456   -0.00680
 22 Cu   -0.00712    0.01812   -0.02479
 23 Cu   -0.00108    0.02889   -0.04252
 24 Cu    0.00078    0.00156    0.00570
 25 Cu    0.00402   -0.00062   -0.00113
 26 Cu   -0.00132   -0.00328    0.00637
 27 Cu    0.00047   -0.01331    0.01231
 28 Cu    0.00703   -0.01405    0.01616
 29 Cu   -0.00441   -0.00895    0.00904
 30 Cu    0.00209    0.00167    0.04434
 31 Cu   -0.00273   -0.00132    0.04035
 32 Cu   -0.00696    0.02830    0.01736
 33 Cu   -0.00235    0.00797   -0.03850
 34 Cu    0.02065   -0.01260   -0.02399
 35 Cu    0.00418   -0.00004    0.00042
 36 Cu    0.01581   -0.01146    0.02392
 37 Cu   -0.00259    0.00121    0.02313
 38 Cu    0.00122    0.00535    0.04203
 39 Cu   -0.00215    0.00029    0.04392
 40 Cu   -0.00616    0.01630   -0.03057
 41 Cu    0.00629   -0.00068   -0.01820
 42 Cu    0.00856    0.01539   -0.02497
 43 Cu   -0.00380   -0.00160    0.00175
 44 Cu   -0.00040    0.00023    0.00704
 45 Cu   -0.00060    0.00904    0.02556
 46 Cu    0.00026   -0.00087    0.01698
 47 Cu   -0.00392   -0.00490    0.01487
 48 H    -0.00871   -0.01395    0.00778
 49 H     0.05020    0.01949    0.02757
 50 H    -0.03955    0.10204   -0.17062
 51 H    -0.08373   -0.07150   -0.19990
 52 H    -0.11376    0.24699    1.21447
 53 H     0.05203   -0.00281   -0.01931
 54 H     0.04335   -0.00436   -0.02861
 55 H    -0.08422    0.06664   -0.17155
 56 H     0.14312   -0.34465   -0.03392
 57 H     0.03153   -0.06535   -0.02759
 58 H     0.04399   -0.00928   -0.00453
 59 H     0.00343    0.00035    0.00091
 60 H     0.00879   -0.00197    0.02208
 61 H     0.02367    0.02977   -0.02172
 62 H     0.01209    0.02191   -0.01201
 63 H     0.07458    0.12158   -0.01803
 64 H    -0.01624    0.07293   -0.02657
 65 O    -0.06005    0.01896   -0.03349
 66 O    -0.05987   -0.31547   -0.33245
 67 O     0.00321    0.00822   -0.00152
 68 O    -0.07579    0.18841   -0.39932
 69 O    -0.06247    0.00465    0.03682
 70 O     0.01599    0.04597    0.00053
 71 O     0.12657   -0.06040   -0.04360
 72 O    -0.03804   -0.06000    0.02428

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH   H  H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168824    1.503041   14.201996    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446949    3.719660   14.193397    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734787    1.502071   14.207449    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020391    3.718399   14.201049    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307871    4.476487   16.300791    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.001628    2.269987   16.371063    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730472    4.467866   16.295030    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.448606    2.256960   16.328952    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732737    5.941470   14.204025    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019291    8.175291   14.194458    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302608    5.946333   14.200996    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584819    8.178608   14.194651    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590239    6.708635   16.294940    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296756    8.940483   16.303202    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017605    6.707880   16.288506    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.290841    1.502829   14.211962    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585631    3.720150   14.191350    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.154961    4.478744   16.279492    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583991    2.250571   16.293977    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163545    5.949735   14.191759    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448167    8.175047   14.189288    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730515    8.927565   16.284509    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443207    6.703322   16.290384    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161640    8.932308   16.282700    ( 0.0000,  0.0000,  0.0000)
  48 H      0.276808    1.249977   20.080367    ( 0.0000,  0.0000,  0.0000)
  49 H      7.187255    2.117701   19.041130    ( 0.0000,  0.0000,  0.0000)
  50 H      5.826122    2.167112   20.794949    ( 0.0000,  0.0000,  0.0000)
  51 H      2.896380    4.074862   19.510249    ( 0.0000,  0.0000,  0.0000)
  52 H      3.924257    3.601171   18.177684    ( 0.0000,  0.0000,  0.0000)
  53 H      0.758195    3.560956   20.052131    ( 0.0000,  0.0000,  0.0000)
  54 H      0.963824    4.735586   19.037164    ( 0.0000,  0.0000,  0.0000)
  55 H      4.474290    1.324479   20.712975    ( 0.0000,  0.0000,  0.0000)
  56 H      4.311655    3.145355   19.958963    ( 0.0000,  0.0000,  0.0000)
  57 H      0.418611    5.841181   20.832371    ( 0.0000,  0.0000,  0.0000)
  58 H      6.685514    6.539569   20.950774    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814723    8.689033   20.053041    ( 0.0000,  0.0000,  0.0000)
  60 H      4.006639    8.763140   19.021924    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611134    7.872316   20.420504    ( 0.0000,  0.0000,  0.0000)
  62 H      0.975088    8.495736   18.983047    ( 0.0000,  0.0000,  0.0000)
  63 H      4.661503    5.598266   20.238616    ( 0.0000,  0.0000,  0.0000)
  64 H      4.516308    7.141488   20.527483    ( 0.0000,  0.0000,  0.0000)
  65 O      7.468708    2.132085   19.996976    ( 0.0000,  0.0000,  0.0000)
  66 O      3.882566    3.906007   19.233410    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097276    8.690143   19.950625    ( 0.0000,  0.0000,  0.0000)
  68 O      4.826160    2.257041   20.899400    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.029269    6.696708   21.067612    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833322    8.715890   20.000028    ( 0.0000,  0.0000,  0.0000)
  71 O      1.281022    4.428505   19.930980    ( 0.0000,  0.0000,  0.0000)
  72 O      4.987890    6.313206   20.836231    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:50:43  -5.60   +inf  -266.535803    2             
iter:   2  07:51:46  -5.67  -3.79  -266.535269    2             
iter:   3  07:52:49  -6.45  -3.91  -266.534941    2             
iter:   4  07:53:52  -6.03  -4.51  -266.534878    2             
iter:   5  07:54:55  -7.43  -4.76  -266.534850    2             

Converged after 5 iterations.

Dipole moment: (35.865651, 25.024656, -0.109630) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.405839
Potential:     +465.102257
External:        +0.000000
XC:            -121.899705
Entropy (-ST):   -0.550667
Local:          +10.943770
--------------------------
Free energy:   -266.810183
Extrapolated:  -266.534850

Fermi level: -2.41028

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.65355    0.22982
  0   295     -2.62061    0.22280
  0   296     -2.59122    0.21482
  0   297     -2.44830    0.14848

  1   294     -2.71858    0.23905
  1   295     -2.68965    0.23558
  1   296     -2.65043    0.22924
  1   297     -2.52955    0.19180



Forces in eV/Ang:
  0 Cu    0.00015    0.00172    0.04058
  1 Cu    0.00170   -0.00134    0.04677
  2 Cu   -0.00082   -0.00138    0.03954
  3 Cu    0.00225    0.00023    0.04450
  4 Cu    0.00502    0.00589   -0.00621
  5 Cu    0.00317    0.02446   -0.01590
  6 Cu   -0.00466    0.00002   -0.01631
  7 Cu    0.00096    0.02090    0.00046
  8 Cu   -0.01603   -0.00892   -0.01143
  9 Cu   -0.00773   -0.00553   -0.01416
 10 Cu   -0.00241   -0.00455   -0.00894
 11 Cu    0.00269   -0.00394   -0.01004
 12 Cu   -0.01679   -0.01599    0.00925
 13 Cu    0.04106   -0.05858   -0.13783
 14 Cu   -0.01143    0.04947   -0.20852
 15 Cu   -0.00332   -0.01204   -0.05596
 16 Cu    0.00068    0.00209    0.04363
 17 Cu    0.00238    0.00154    0.03644
 18 Cu   -0.00010    0.00173    0.04189
 19 Cu    0.00117    0.00145    0.04029
 20 Cu   -0.00256    0.00385   -0.02014
 21 Cu   -0.00220    0.01480   -0.00728
 22 Cu   -0.00719    0.01842   -0.02536
 23 Cu   -0.00112    0.02908   -0.04335
 24 Cu    0.00078    0.00179    0.00475
 25 Cu    0.00394   -0.00023   -0.00195
 26 Cu   -0.00132   -0.00307    0.00556
 27 Cu    0.00103   -0.01288    0.01047
 28 Cu    0.00725   -0.01503    0.01357
 29 Cu   -0.00443   -0.00857    0.00700
 30 Cu    0.00222    0.00145    0.04363
 31 Cu   -0.00268   -0.00193    0.03981
 32 Cu   -0.00702    0.02800    0.01676
 33 Cu   -0.00230    0.00761   -0.03903
 34 Cu    0.02050   -0.01292   -0.02507
 35 Cu    0.00419   -0.00020   -0.00066
 36 Cu    0.01636   -0.01061    0.02185
 37 Cu   -0.00196    0.00079    0.02051
 38 Cu    0.00116    0.00551    0.04154
 39 Cu   -0.00228    0.00086    0.04324
 40 Cu   -0.00613    0.01665   -0.03126
 41 Cu    0.00630   -0.00043   -0.01873
 42 Cu    0.00876    0.01568   -0.02554
 43 Cu   -0.00367   -0.00115    0.00100
 44 Cu   -0.00035    0.00040    0.00624
 45 Cu   -0.00098    0.00850    0.02328
 46 Cu   -0.00022   -0.00060    0.01541
 47 Cu   -0.00365   -0.00577    0.01262
 48 H    -0.01388   -0.00619    0.00515
 49 H     0.04253    0.01959    0.00300
 50 H    -0.03394    0.10179   -0.17144
 51 H    -0.08077   -0.07194   -0.20042
 52 H    -0.11321    0.24675    1.21481
 53 H     0.05031   -0.00579   -0.01926
 54 H     0.04423   -0.00546   -0.02684
 55 H    -0.08136    0.07144   -0.17055
 56 H     0.14402   -0.34369   -0.03438
 57 H     0.01763   -0.04139   -0.02103
 58 H     0.02825   -0.01126   -0.00627
 59 H     0.00520    0.00032   -0.00016
 60 H     0.01105   -0.00140    0.00981
 61 H     0.02218    0.03010   -0.02161
 62 H     0.01170    0.02141   -0.01440
 63 H     0.06433    0.09622   -0.03767
 64 H    -0.00451    0.05025   -0.01987
 65 O    -0.05505    0.01554   -0.02338
 66 O    -0.06242   -0.31595   -0.32810
 67 O     0.00419    0.00992    0.00041
 68 O    -0.07829    0.18454   -0.39897
 69 O    -0.04907   -0.00354    0.03423
 70 O     0.01531    0.04421    0.00680
 71 O     0.12641   -0.05743   -0.04288
 72 O    -0.04066   -0.03988    0.03013

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH   H  H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168811    1.503046   14.201994    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446948    3.719663   14.193366    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734783    1.502074   14.207444    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020382    3.718398   14.201007    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307834    4.476473   16.300787    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.001585    2.270039   16.371083    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730471    4.467835   16.294997    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.448596    2.256982   16.328908    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732733    5.941477   14.204007    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019289    8.175299   14.194459    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302601    5.946320   14.201002    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584810    8.178597   14.194647    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590229    6.708638   16.294918    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296735    8.940501   16.303190    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017589    6.707870   16.288484    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.290830    1.502833   14.211964    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585623    3.720145   14.191363    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.154962    4.478736   16.279459    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583964    2.250578   16.293978    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163545    5.949724   14.191763    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448160    8.175056   14.189287    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730506    8.927591   16.284503    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443203    6.703308   16.290356    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161625    8.932314   16.282672    ( 0.0000,  0.0000,  0.0000)
  48 H      0.276912    1.249831   20.080385    ( 0.0000,  0.0000,  0.0000)
  49 H      7.187351    2.117728   19.041541    ( 0.0000,  0.0000,  0.0000)
  50 H      5.826143    2.167056   20.794887    ( 0.0000,  0.0000,  0.0000)
  51 H      2.896529    4.074732   19.510246    ( 0.0000,  0.0000,  0.0000)
  52 H      3.924381    3.601076   18.177621    ( 0.0000,  0.0000,  0.0000)
  53 H      0.758234    3.561023   20.052203    ( 0.0000,  0.0000,  0.0000)
  54 H      0.963823    4.735623   19.037232    ( 0.0000,  0.0000,  0.0000)
  55 H      4.474316    1.324358   20.712885    ( 0.0000,  0.0000,  0.0000)
  56 H      4.311724    3.145297   19.958998    ( 0.0000,  0.0000,  0.0000)
  57 H      0.418818    5.840820   20.832270    ( 0.0000,  0.0000,  0.0000)
  58 H      6.685741    6.539612   20.950752    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814705    8.688979   20.053078    ( 0.0000,  0.0000,  0.0000)
  60 H      4.006649    8.763146   19.022148    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611134    7.872286   20.420519    ( 0.0000,  0.0000,  0.0000)
  62 H      0.975093    8.495721   18.983073    ( 0.0000,  0.0000,  0.0000)
  63 H      4.661663    5.598483   20.238877    ( 0.0000,  0.0000,  0.0000)
  64 H      4.516200    7.141713   20.527363    ( 0.0000,  0.0000,  0.0000)
  65 O      7.468555    2.132236   19.996549    ( 0.0000,  0.0000,  0.0000)
  66 O      3.882808    3.905884   19.233405    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097249    8.690083   19.950607    ( 0.0000,  0.0000,  0.0000)
  68 O      4.826415    2.256999   20.899594    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.029784    6.697018   21.067738    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833368    8.715886   19.999880    ( 0.0000,  0.0000,  0.0000)
  71 O      1.281214    4.428331   19.931006    ( 0.0000,  0.0000,  0.0000)
  72 O      4.987902    6.312429   20.836096    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:59:46  -4.99   +inf  -266.540458    3             
iter:   2  08:00:49  -4.74  -3.36  -266.538115    2             
iter:   3  08:01:52  -5.62  -3.46  -266.534863    2             
iter:   4  08:02:55  -6.01  -4.40  -266.534754    2             
iter:   5  08:03:59  -6.90  -4.71  -266.534724    2             
iter:   6  08:05:02  -7.06  -4.59  -266.534705    2             
iter:   7  08:06:05  -7.54  -5.00  -266.534715    2             

Converged after 7 iterations.

Dipole moment: (35.902060, 25.021981, -0.110318) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.437178
Potential:     +465.135981
External:        +0.000000
XC:            -121.901164
Entropy (-ST):   -0.550647
Local:          +10.942969
--------------------------
Free energy:   -266.810039
Extrapolated:  -266.534715

Fermi level: -2.41034

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.65359    0.22982
  0   295     -2.62065    0.22280
  0   296     -2.59120    0.21480
  0   297     -2.44836    0.14848

  1   294     -2.71863    0.23905
  1   295     -2.68976    0.23559
  1   296     -2.65048    0.22923
  1   297     -2.52973    0.19186



Forces in eV/Ang:
  0 Cu    0.00054    0.00189    0.04248
  1 Cu    0.00155   -0.00044    0.04714
  2 Cu   -0.00045   -0.00089    0.04182
  3 Cu    0.00261    0.00134    0.04540
  4 Cu    0.00466    0.00543   -0.00690
  5 Cu    0.00304    0.02401   -0.01464
  6 Cu   -0.00380   -0.00003   -0.01621
  7 Cu    0.00084    0.02016    0.00114
  8 Cu   -0.01600   -0.00929   -0.01103
  9 Cu   -0.00866   -0.00598   -0.01197
 10 Cu   -0.00298   -0.00516   -0.00745
 11 Cu    0.00352   -0.00382   -0.00713
 12 Cu   -0.01775   -0.01627    0.01183
 13 Cu    0.04057   -0.05758   -0.13520
 14 Cu   -0.01077    0.04946   -0.20435
 15 Cu   -0.00284   -0.01146   -0.05303
 16 Cu    0.00027    0.00176    0.04410
 17 Cu    0.00211    0.00036    0.03844
 18 Cu   -0.00002    0.00147    0.04155
 19 Cu    0.00075    0.00037    0.04154
 20 Cu   -0.00256    0.00391   -0.01866
 21 Cu   -0.00152    0.01548   -0.00751
 22 Cu   -0.00714    0.01855   -0.02447
 23 Cu   -0.00083    0.02982   -0.04148
 24 Cu    0.00076    0.00136    0.00507
 25 Cu    0.00431    0.00015   -0.00109
 26 Cu   -0.00110   -0.00311    0.00524
 27 Cu    0.00051   -0.01424    0.01194
 28 Cu    0.00645   -0.01463    0.01452
 29 Cu   -0.00500   -0.00974    0.00945
 30 Cu    0.00146    0.00182    0.04565
 31 Cu   -0.00289   -0.00052    0.04088
 32 Cu   -0.00680    0.02784    0.01850
 33 Cu   -0.00280    0.00746   -0.03846
 34 Cu    0.02109   -0.01320   -0.02426
 35 Cu    0.00428   -0.00009    0.00054
 36 Cu    0.01657   -0.01127    0.02487
 37 Cu   -0.00194    0.00184    0.02062
 38 Cu    0.00146    0.00520    0.04203
 39 Cu   -0.00158   -0.00028    0.04471
 40 Cu   -0.00627    0.01684   -0.02942
 41 Cu    0.00642    0.00019   -0.01786
 42 Cu    0.00802    0.01602   -0.02559
 43 Cu   -0.00434   -0.00068    0.00156
 44 Cu   -0.00058    0.00060    0.00643
 45 Cu   -0.00115    0.00912    0.02478
 46 Cu    0.00086   -0.00139    0.01794
 47 Cu   -0.00273   -0.00511    0.01378
 48 H    -0.02062    0.00528    0.00386
 49 H     0.03266    0.01850   -0.03188
 50 H    -0.02703    0.10082   -0.17160
 51 H    -0.07737   -0.07219   -0.20160
 52 H    -0.11293    0.24656    1.21551
 53 H     0.04837   -0.00926   -0.01893
 54 H     0.04589   -0.00648   -0.02387
 55 H    -0.07819    0.07852   -0.16806
 56 H     0.14457   -0.34335   -0.03494
 57 H    -0.00014   -0.00685   -0.01130
 58 H     0.00589   -0.01580   -0.00913
 59 H     0.00744    0.00026   -0.00027
 60 H     0.01339   -0.00091   -0.00608
 61 H     0.02063    0.02935   -0.02092
 62 H     0.01139    0.02069   -0.01679
 63 H     0.04837    0.06408   -0.06585
 64 H     0.01187    0.02125   -0.00826
 65 O    -0.02852   -0.00300    0.02966
 66 O    -0.06843   -0.31541   -0.33302
 67 O     0.00629    0.01281    0.00400
 68 O    -0.09437    0.17470   -0.40045
 69 O     0.01373   -0.04637    0.02388
 70 O     0.00762    0.04191    0.03112
 71 O     0.12621   -0.04818   -0.04743
 72 O    -0.04546    0.05004    0.05266

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH   H  H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
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 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168810    1.503046   14.201994    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446948    3.719663   14.193365    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734783    1.502074   14.207444    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020381    3.718398   14.201005    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307831    4.476472   16.300787    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.001581    2.270043   16.371085    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730471    4.467833   16.294997    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.448595    2.256984   16.328906    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732733    5.941478   14.204006    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019289    8.175300   14.194458    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302600    5.946319   14.201003    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584810    8.178596   14.194646    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590228    6.708637   16.294916    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296733    8.940503   16.303189    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017588    6.707868   16.288484    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.290829    1.502834   14.211964    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585622    3.720144   14.191365    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.154963    4.478735   16.279457    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583962    2.250579   16.293976    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163545    5.949723   14.191763    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448159    8.175057   14.189287    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730505    8.927593   16.284502    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443204    6.703306   16.290355    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161624    8.932314   16.282670    ( 0.0000,  0.0000,  0.0000)
  48 H      0.276913    1.249832   20.080385    ( 0.0000,  0.0000,  0.0000)
  49 H      7.187347    2.117729   19.041536    ( 0.0000,  0.0000,  0.0000)
  50 H      5.826151    2.167051   20.794882    ( 0.0000,  0.0000,  0.0000)
  51 H      2.896544    4.074723   19.510245    ( 0.0000,  0.0000,  0.0000)
  52 H      3.924391    3.601069   18.177616    ( 0.0000,  0.0000,  0.0000)
  53 H      0.758235    3.561025   20.052208    ( 0.0000,  0.0000,  0.0000)
  54 H      0.963825    4.735625   19.037239    ( 0.0000,  0.0000,  0.0000)
  55 H      4.474322    1.324356   20.712881    ( 0.0000,  0.0000,  0.0000)
  56 H      4.311729    3.145294   19.959000    ( 0.0000,  0.0000,  0.0000)
  57 H      0.418816    5.840825   20.832271    ( 0.0000,  0.0000,  0.0000)
  58 H      6.685736    6.539612   20.950748    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814706    8.688975   20.053080    ( 0.0000,  0.0000,  0.0000)
  60 H      4.006652    8.763147   19.022146    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611133    7.872284   20.420521    ( 0.0000,  0.0000,  0.0000)
  62 H      0.975093    8.495719   18.983072    ( 0.0000,  0.0000,  0.0000)
  63 H      4.661659    5.598465   20.238868    ( 0.0000,  0.0000,  0.0000)
  64 H      4.516208    7.141699   20.527365    ( 0.0000,  0.0000,  0.0000)
  65 O      7.468565    2.132233   19.996559    ( 0.0000,  0.0000,  0.0000)
  66 O      3.882821    3.905875   19.233403    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097249    8.690081   19.950611    ( 0.0000,  0.0000,  0.0000)
  68 O      4.826421    2.256987   20.899608    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.029775    6.697010   21.067739    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833365    8.715883   19.999891    ( 0.0000,  0.0000,  0.0000)
  71 O      1.281228    4.428326   19.931006    ( 0.0000,  0.0000,  0.0000)
  72 O      4.987898    6.312444   20.836105    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:08:50  -6.12   +inf  -266.535144    2             
iter:   2  08:09:53  -6.00  -3.98  -266.534864    2             
iter:   3  08:10:56  -6.81  -4.11  -266.534744    2             
iter:   4  08:11:59  -6.91  -4.83  -266.534716    2             
iter:   5  08:13:02  -8.45  -5.27  -266.534708    2             

Converged after 5 iterations.

Dipole moment: (35.901283, 25.022092, -0.110446) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.459520
Potential:     +465.157253
External:        +0.000000
XC:            -121.897891
Entropy (-ST):   -0.550639
Local:          +10.940770
--------------------------
Free energy:   -266.810027
Extrapolated:  -266.534708

Fermi level: -2.41044

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.65367    0.22981
  0   295     -2.62073    0.22280
  0   296     -2.59129    0.21479
  0   297     -2.44844    0.14847

  1   294     -2.71873    0.23904
  1   295     -2.68987    0.23559
  1   296     -2.65057    0.22923
  1   297     -2.52980    0.19185



Forces in eV/Ang:
  0 Cu    0.00043    0.00180    0.04198
  1 Cu    0.00156   -0.00068    0.04719
  2 Cu   -0.00053   -0.00105    0.04115
  3 Cu    0.00255    0.00107    0.04529
  4 Cu    0.00472    0.00569   -0.00635
  5 Cu    0.00311    0.02422   -0.01490
  6 Cu   -0.00414    0.00009   -0.01604
  7 Cu    0.00081    0.02042    0.00099
  8 Cu   -0.01598   -0.00904   -0.01096
  9 Cu   -0.00832   -0.00582   -0.01265
 10 Cu   -0.00290   -0.00473   -0.00783
 11 Cu    0.00319   -0.00381   -0.00779
 12 Cu   -0.01767   -0.01716    0.01345
 13 Cu    0.04169   -0.05790   -0.13274
 14 Cu   -0.01032    0.04931   -0.20465
 15 Cu   -0.00335   -0.01184   -0.05214
 16 Cu    0.00033    0.00188    0.04408
 17 Cu    0.00221    0.00071    0.03788
 18 Cu   -0.00005    0.00156    0.04189
 19 Cu    0.00081    0.00064    0.04121
 20 Cu   -0.00260    0.00382   -0.01906
 21 Cu   -0.00183    0.01518   -0.00718
 22 Cu   -0.00711    0.01845   -0.02454
 23 Cu   -0.00093    0.02940   -0.04213
 24 Cu    0.00066    0.00140    0.00515
 25 Cu    0.00407   -0.00015   -0.00131
 26 Cu   -0.00113   -0.00310    0.00547
 27 Cu    0.00015   -0.01387    0.01229
 28 Cu    0.00655   -0.01372    0.01712
 29 Cu   -0.00485   -0.00948    0.01025
 30 Cu    0.00166    0.00171    0.04504
 31 Cu   -0.00284   -0.00087    0.04065
 32 Cu   -0.00685    0.02793    0.01812
 33 Cu   -0.00255    0.00762   -0.03839
 34 Cu    0.02091   -0.01293   -0.02416
 35 Cu    0.00426   -0.00015    0.00046
 36 Cu    0.01601   -0.01201    0.02502
 37 Cu   -0.00261    0.00158    0.02472
 38 Cu    0.00145    0.00533    0.04202
 39 Cu   -0.00174    0.00000    0.04430
 40 Cu   -0.00616    0.01670   -0.02984
 41 Cu    0.00637   -0.00015   -0.01803
 42 Cu    0.00831    0.01584   -0.02524
 43 Cu   -0.00403   -0.00102    0.00135
 44 Cu   -0.00049    0.00049    0.00651
 45 Cu   -0.00079    0.00934    0.02662
 46 Cu    0.00100   -0.00099    0.01769
 47 Cu   -0.00326   -0.00446    0.01541
 48 H    -0.02104    0.00586    0.00367
 49 H     0.03302    0.01822   -0.03144
 50 H    -0.02686    0.10093   -0.17188
 51 H    -0.07745   -0.07205   -0.20153
 52 H    -0.11278    0.24647    1.21590
 53 H     0.04815   -0.00943   -0.01939
 54 H     0.04572   -0.00696   -0.02406
 55 H    -0.07824    0.07836   -0.16814
 56 H     0.14473   -0.34310   -0.03528
 57 H     0.00003   -0.00730   -0.01130
 58 H     0.00537   -0.01627   -0.00937
 59 H     0.00777    0.00064   -0.00060
 60 H     0.01303   -0.00081   -0.00553
 61 H     0.02025    0.02963   -0.02108
 62 H     0.01130    0.02110   -0.01662
 63 H     0.04849    0.06492   -0.06580
 64 H     0.01184    0.02180   -0.00817
 65 O    -0.02733   -0.00361    0.03339
 66 O    -0.06722   -0.31491   -0.33282
 67 O     0.00582    0.01234    0.00312
 68 O    -0.09499    0.17501   -0.40174
 69 O     0.01787   -0.05087    0.02342
 70 O     0.00717    0.04364    0.03136
 71 O     0.12587   -0.04920   -0.04873
 72 O    -0.04302    0.05581    0.05397

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH   H  H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168808    1.503046   14.201993    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446947    3.719663   14.193362    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734781    1.502074   14.207444    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020380    3.718398   14.201002    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307825    4.476470   16.300788    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.001574    2.270052   16.371091    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730472    4.467828   16.294996    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.448594    2.256988   16.328902    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732733    5.941480   14.204005    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019289    8.175301   14.194458    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302600    5.946318   14.201004    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584809    8.178595   14.194645    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590226    6.708636   16.294914    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296729    8.940506   16.303188    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017585    6.707865   16.288482    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.290828    1.502834   14.211965    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585621    3.720143   14.191368    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.154963    4.478733   16.279455    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583959    2.250582   16.293976    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163544    5.949722   14.191764    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448158    8.175059   14.189286    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730503    8.927598   16.284502    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443204    6.703303   16.290353    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161623    8.932316   16.282667    ( 0.0000,  0.0000,  0.0000)
  48 H      0.276914    1.249833   20.080383    ( 0.0000,  0.0000,  0.0000)
  49 H      7.187342    2.117732   19.041528    ( 0.0000,  0.0000,  0.0000)
  50 H      5.826169    2.167041   20.794872    ( 0.0000,  0.0000,  0.0000)
  51 H      2.896573    4.074703   19.510244    ( 0.0000,  0.0000,  0.0000)
  52 H      3.924411    3.601055   18.177606    ( 0.0000,  0.0000,  0.0000)
  53 H      0.758237    3.561028   20.052219    ( 0.0000,  0.0000,  0.0000)
  54 H      0.963828    4.735628   19.037254    ( 0.0000,  0.0000,  0.0000)
  55 H      4.474333    1.324353   20.712872    ( 0.0000,  0.0000,  0.0000)
  56 H      4.311741    3.145287   19.959004    ( 0.0000,  0.0000,  0.0000)
  57 H      0.418812    5.840836   20.832275    ( 0.0000,  0.0000,  0.0000)
  58 H      6.685727    6.539610   20.950740    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814710    8.688967   20.053085    ( 0.0000,  0.0000,  0.0000)
  60 H      4.006660    8.763149   19.022143    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611130    7.872278   20.420524    ( 0.0000,  0.0000,  0.0000)
  62 H      0.975093    8.495714   18.983069    ( 0.0000,  0.0000,  0.0000)
  63 H      4.661651    5.598430   20.238849    ( 0.0000,  0.0000,  0.0000)
  64 H      4.516226    7.141672   20.527369    ( 0.0000,  0.0000,  0.0000)
  65 O      7.468584    2.132226   19.996581    ( 0.0000,  0.0000,  0.0000)
  66 O      3.882848    3.905858   19.233399    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097249    8.690077   19.950616    ( 0.0000,  0.0000,  0.0000)
  68 O      4.826433    2.256963   20.899635    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.029756    6.696990   21.067742    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833357    8.715877   19.999914    ( 0.0000,  0.0000,  0.0000)
  71 O      1.281257    4.428314   19.931005    ( 0.0000,  0.0000,  0.0000)
  72 O      4.987892    6.312477   20.836123    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:14:55  -6.46   +inf  -266.534947    2             
iter:   2  08:15:58  -6.21  -4.12  -266.534757    2             
iter:   3  08:17:02  -7.12  -4.19  -266.534695    2             
iter:   4  08:18:05  -7.53  -5.34  -266.534692    2             

Converged after 4 iterations.

Dipole moment: (35.900585, 25.021580, -0.110886) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.490129
Potential:     +465.184511
External:        +0.000000
XC:            -121.894297
Entropy (-ST):   -0.550629
Local:          +10.940538
--------------------------
Free energy:   -266.810006
Extrapolated:  -266.534692

Fermi level: -2.41058

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.65380    0.22981
  0   295     -2.62085    0.22279
  0   296     -2.59142    0.21479
  0   297     -2.44857    0.14847

  1   294     -2.71886    0.23904
  1   295     -2.69001    0.23559
  1   296     -2.65072    0.22923
  1   297     -2.52998    0.19187



Forces in eV/Ang:
  0 Cu    0.00045    0.00186    0.04251
  1 Cu    0.00159   -0.00063    0.04756
  2 Cu   -0.00054   -0.00101    0.04170
  3 Cu    0.00254    0.00112    0.04570
  4 Cu    0.00474    0.00555   -0.00621
  5 Cu    0.00308    0.02412   -0.01448
  6 Cu   -0.00404    0.00001   -0.01570
  7 Cu    0.00085    0.02033    0.00143
  8 Cu   -0.01606   -0.00917   -0.01041
  9 Cu   -0.00846   -0.00591   -0.01183
 10 Cu   -0.00285   -0.00495   -0.00711
 11 Cu    0.00334   -0.00388   -0.00707
 12 Cu   -0.01761   -0.01641    0.01335
 13 Cu    0.04099   -0.05791   -0.13334
 14 Cu   -0.01079    0.04951   -0.20355
 15 Cu   -0.00309   -0.01169   -0.05180
 16 Cu    0.00035    0.00185    0.04445
 17 Cu    0.00219    0.00065    0.03841
 18 Cu   -0.00003    0.00156    0.04216
 19 Cu    0.00082    0.00062    0.04172
 20 Cu   -0.00256    0.00388   -0.01859
 21 Cu   -0.00169    0.01528   -0.00697
 22 Cu   -0.00714    0.01848   -0.02419
 23 Cu   -0.00090    0.02957   -0.04138
 24 Cu    0.00077    0.00142    0.00571
 25 Cu    0.00422    0.00002   -0.00072
 26 Cu   -0.00116   -0.00305    0.00610
 27 Cu    0.00050   -0.01389    0.01316
 28 Cu    0.00659   -0.01444    0.01659
 29 Cu   -0.00488   -0.00950    0.01083
 30 Cu    0.00164    0.00174    0.04561
 31 Cu   -0.00285   -0.00083    0.04108
 32 Cu   -0.00685    0.02787    0.01857
 33 Cu   -0.00266    0.00753   -0.03805
 34 Cu    0.02098   -0.01310   -0.02365
 35 Cu    0.00426   -0.00015    0.00093
 36 Cu    0.01644   -0.01135    0.02594
 37 Cu   -0.00212    0.00161    0.02351
 38 Cu    0.00142    0.00529    0.04239
 39 Cu   -0.00174   -0.00003    0.04480
 40 Cu   -0.00622    0.01676   -0.02942
 41 Cu    0.00638    0.00002   -0.01766
 42 Cu    0.00819    0.01591   -0.02507
 43 Cu   -0.00421   -0.00084    0.00204
 44 Cu   -0.00055    0.00054    0.00712
 45 Cu   -0.00103    0.00910    0.02677
 46 Cu    0.00073   -0.00117    0.01898
 47 Cu   -0.00302   -0.00504    0.01560
 48 H    -0.02039    0.00485    0.00390
 49 H     0.03339    0.01820   -0.03027
 50 H    -0.02737    0.10076   -0.17162
 51 H    -0.07758   -0.07203   -0.20152
 52 H    -0.11282    0.24649    1.21590
 53 H     0.04849   -0.00919   -0.01930
 54 H     0.04591   -0.00683   -0.02396
 55 H    -0.07828    0.07806   -0.16798
 56 H     0.14467   -0.34317   -0.03521
 57 H     0.00065   -0.00817   -0.01153
 58 H     0.00679   -0.01596   -0.00915
 59 H     0.00711    0.00050   -0.00041
 60 H     0.01279   -0.00094   -0.00451
 61 H     0.02030    0.02942   -0.02092
 62 H     0.01142    0.02101   -0.01624
 63 H     0.04942    0.06724   -0.06386
 64 H     0.01073    0.02363   -0.00876
 65 O    -0.02813   -0.00345    0.03107
 66 O    -0.06809   -0.31509   -0.33358
 67 O     0.00608    0.01252    0.00290
 68 O    -0.09465    0.17492   -0.40132
 69 O     0.01620   -0.04838    0.02361
 70 O     0.00730    0.04310    0.03009
 71 O     0.12612   -0.04903   -0.04864
 72 O    -0.04391    0.05215    0.05290

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH   H  H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168806    1.503046   14.201993    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446946    3.719663   14.193358    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734780    1.502074   14.207445    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020379    3.718398   14.200996    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307815    4.476466   16.300791    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.001563    2.270065   16.371100    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730472    4.467821   16.294996    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.448592    2.256994   16.328896    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732732    5.941482   14.204003    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019288    8.175302   14.194458    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302598    5.946315   14.201007    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584807    8.178592   14.194643    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590223    6.708634   16.294911    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296723    8.940510   16.303186    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017580    6.707861   16.288481    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.290826    1.502835   14.211966    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585620    3.720142   14.191372    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.154964    4.478730   16.279451    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583953    2.250585   16.293977    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163544    5.949721   14.191765    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448156    8.175061   14.189286    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730500    8.927605   16.284503    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443205    6.703299   16.290350    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161621    8.932318   16.282662    ( 0.0000,  0.0000,  0.0000)
  48 H      0.276916    1.249835   20.080382    ( 0.0000,  0.0000,  0.0000)
  49 H      7.187333    2.117735   19.041517    ( 0.0000,  0.0000,  0.0000)
  50 H      5.826196    2.167025   20.794857    ( 0.0000,  0.0000,  0.0000)
  51 H      2.896617    4.074674   19.510241    ( 0.0000,  0.0000,  0.0000)
  52 H      3.924441    3.601034   18.177591    ( 0.0000,  0.0000,  0.0000)
  53 H      0.758240    3.561033   20.052236    ( 0.0000,  0.0000,  0.0000)
  54 H      0.963832    4.735634   19.037275    ( 0.0000,  0.0000,  0.0000)
  55 H      4.474350    1.324347   20.712859    ( 0.0000,  0.0000,  0.0000)
  56 H      4.311758    3.145278   19.959010    ( 0.0000,  0.0000,  0.0000)
  57 H      0.418807    5.840851   20.832279    ( 0.0000,  0.0000,  0.0000)
  58 H      6.685715    6.539607   20.950727    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814715    8.688955   20.053091    ( 0.0000,  0.0000,  0.0000)
  60 H      4.006670    8.763152   19.022140    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611125    7.872270   20.420529    ( 0.0000,  0.0000,  0.0000)
  62 H      0.975092    8.495708   18.983065    ( 0.0000,  0.0000,  0.0000)
  63 H      4.661640    5.598380   20.238824    ( 0.0000,  0.0000,  0.0000)
  64 H      4.516251    7.141633   20.527376    ( 0.0000,  0.0000,  0.0000)
  65 O      7.468614    2.132215   19.996613    ( 0.0000,  0.0000,  0.0000)
  66 O      3.882888    3.905832   19.233392    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097248    8.690071   19.950625    ( 0.0000,  0.0000,  0.0000)
  68 O      4.826452    2.256927   20.899676    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.029726    6.696962   21.067746    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833346    8.715870   19.999948    ( 0.0000,  0.0000,  0.0000)
  71 O      1.281301    4.428296   19.931003    ( 0.0000,  0.0000,  0.0000)
  72 O      4.987883    6.312526   20.836150    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:20:49  -6.80   +inf  -266.534709    2             
iter:   2  08:21:52  -6.42  -4.21  -266.534781    2             
iter:   3  08:22:55  -7.33  -4.29  -266.534656    2             
iter:   4  08:23:58  -8.38  -5.37  -266.534655    2             

Converged after 4 iterations.

Dipole moment: (35.898996, 25.021309, -0.110731) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.468900
Potential:     +465.164866
External:        +0.000000
XC:            -121.895688
Entropy (-ST):   -0.550638
Local:          +10.940386
--------------------------
Free energy:   -266.809974
Extrapolated:  -266.534655

Fermi level: -2.41061

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.65384    0.22981
  0   295     -2.62089    0.22279
  0   296     -2.59146    0.21479
  0   297     -2.44861    0.14847

  1   294     -2.71890    0.23905
  1   295     -2.69005    0.23559
  1   296     -2.65075    0.22923
  1   297     -2.52998    0.19185



Forces in eV/Ang:
  0 Cu    0.00037    0.00175    0.04183
  1 Cu    0.00161   -0.00084    0.04733
  2 Cu   -0.00063   -0.00117    0.04091
  3 Cu    0.00248    0.00087    0.04538
  4 Cu    0.00479    0.00580   -0.00605
  5 Cu    0.00315    0.02431   -0.01488
  6 Cu   -0.00429    0.00012   -0.01579
  7 Cu    0.00083    0.02058    0.00110
  8 Cu   -0.01600   -0.00896   -0.01054
  9 Cu   -0.00818   -0.00574   -0.01253
 10 Cu   -0.00276   -0.00459   -0.00756
 11 Cu    0.00310   -0.00384   -0.00770
 12 Cu   -0.01738   -0.01703    0.01338
 13 Cu    0.04192   -0.05833   -0.13291
 14 Cu   -0.01047    0.04942   -0.20459
 15 Cu   -0.00350   -0.01207   -0.05191
 16 Cu    0.00039    0.00196    0.04425
 17 Cu    0.00226    0.00093    0.03771
 18 Cu   -0.00007    0.00164    0.04218
 19 Cu    0.00089    0.00083    0.04118
 20 Cu   -0.00261    0.00377   -0.01906
 21 Cu   -0.00194    0.01505   -0.00694
 22 Cu   -0.00712    0.01840   -0.02440
 23 Cu   -0.00096    0.02919   -0.04196
 24 Cu    0.00067    0.00142    0.00559
 25 Cu    0.00402   -0.00021   -0.00106
 26 Cu   -0.00117   -0.00305    0.00605
 27 Cu    0.00022   -0.01360    0.01285
 28 Cu    0.00674   -0.01382    0.01742
 29 Cu   -0.00468   -0.00915    0.01044
 30 Cu    0.00181    0.00162    0.04486
 31 Cu   -0.00281   -0.00114    0.04061
 32 Cu   -0.00691    0.02797    0.01807
 33 Cu   -0.00247    0.00769   -0.03820
 34 Cu    0.02083   -0.01287   -0.02374
 35 Cu    0.00423   -0.00015    0.00066
 36 Cu    0.01588   -0.01186    0.02532
 37 Cu   -0.00257    0.00131    0.02469
 38 Cu    0.00141    0.00543    0.04215
 39 Cu   -0.00188    0.00021    0.04424
 40 Cu   -0.00614    0.01662   -0.02991
 41 Cu    0.00635   -0.00027   -0.01797
 42 Cu    0.00843    0.01576   -0.02502
 43 Cu   -0.00393   -0.00109    0.00164
 44 Cu   -0.00044    0.00039    0.00695
 45 Cu   -0.00072    0.00921    0.02689
 46 Cu    0.00078   -0.00076    0.01804
 47 Cu   -0.00347   -0.00455    0.01591
 48 H    -0.02018    0.00458    0.00400
 49 H     0.03414    0.01822   -0.02791
 50 H    -0.02741    0.10062   -0.17160
 51 H    -0.07765   -0.07211   -0.20149
 52 H    -0.11259    0.24630    1.21585
 53 H     0.04851   -0.00938   -0.01928
 54 H     0.04586   -0.00684   -0.02406
 55 H    -0.07848    0.07718   -0.16808
 56 H     0.14478   -0.34324   -0.03532
 57 H     0.00176   -0.01032   -0.01205
 58 H     0.00760   -0.01595   -0.00905
 59 H     0.00687    0.00055   -0.00032
 60 H     0.01250   -0.00097   -0.00263
 61 H     0.02049    0.02966   -0.02109
 62 H     0.01143    0.02119   -0.01575
 63 H     0.05093    0.07053   -0.06116
 64 H     0.00935    0.02627   -0.00961
 65 O    -0.02914   -0.00227    0.03006
 66 O    -0.06767   -0.31534   -0.33212
 67 O     0.00558    0.01189    0.00236
 68 O    -0.09410    0.17538   -0.40162
 69 O     0.01442   -0.04851    0.02371
 70 O     0.00839    0.04373    0.02881
 71 O     0.12565   -0.04903   -0.04865
 72 O    -0.04281    0.04807    0.05158

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH   H  H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168802    1.503047   14.201993    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446944    3.719663   14.193353    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734778    1.502075   14.207446    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020377    3.718398   14.200989    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307803    4.476462   16.300795    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.001549    2.270082   16.371113    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730473    4.467811   16.294996    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.448590    2.257001   16.328889    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732731    5.941485   14.204001    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019287    8.175304   14.194459    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302596    5.946312   14.201010    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584805    8.178589   14.194641    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590219    6.708633   16.294908    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296715    8.940517   16.303186    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017574    6.707856   16.288480    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.290824    1.502836   14.211968    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585617    3.720141   14.191378    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.154964    4.478726   16.279447    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583945    2.250589   16.293979    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163543    5.949718   14.191767    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448153    8.175064   14.189285    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730497    8.927614   16.284505    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443205    6.703294   16.290347    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161618    8.932321   16.282657    ( 0.0000,  0.0000,  0.0000)
  48 H      0.276919    1.249837   20.080379    ( 0.0000,  0.0000,  0.0000)
  49 H      7.187323    2.117740   19.041505    ( 0.0000,  0.0000,  0.0000)
  50 H      5.826231    2.167004   20.794837    ( 0.0000,  0.0000,  0.0000)
  51 H      2.896676    4.074634   19.510238    ( 0.0000,  0.0000,  0.0000)
  52 H      3.924481    3.601006   18.177570    ( 0.0000,  0.0000,  0.0000)
  53 H      0.758244    3.561039   20.052258    ( 0.0000,  0.0000,  0.0000)
  54 H      0.963838    4.735640   19.037305    ( 0.0000,  0.0000,  0.0000)
  55 H      4.474373    1.324338   20.712842    ( 0.0000,  0.0000,  0.0000)
  56 H      4.311781    3.145265   19.959018    ( 0.0000,  0.0000,  0.0000)
  57 H      0.418801    5.840868   20.832285    ( 0.0000,  0.0000,  0.0000)
  58 H      6.685699    6.539604   20.950711    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814721    8.688939   20.053100    ( 0.0000,  0.0000,  0.0000)
  60 H      4.006683    8.763156   19.022138    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611118    7.872260   20.420535    ( 0.0000,  0.0000,  0.0000)
  62 H      0.975092    8.495700   18.983060    ( 0.0000,  0.0000,  0.0000)
  63 H      4.661627    5.598317   20.238793    ( 0.0000,  0.0000,  0.0000)
  64 H      4.516283    7.141584   20.527383    ( 0.0000,  0.0000,  0.0000)
  65 O      7.468652    2.132202   19.996655    ( 0.0000,  0.0000,  0.0000)
  66 O      3.882942    3.905797   19.233384    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097247    8.690063   19.950635    ( 0.0000,  0.0000,  0.0000)
  68 O      4.826477    2.256879   20.899730    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.029687    6.696923   21.067751    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833333    8.715860   19.999990    ( 0.0000,  0.0000,  0.0000)
  71 O      1.281359    4.428272   19.930999    ( 0.0000,  0.0000,  0.0000)
  72 O      4.987872    6.312587   20.836185    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:26:43  -7.23   +inf  -266.534678    2             
iter:   2  08:27:46  -7.03  -4.49  -266.534610    2             
iter:   3  08:28:49  -7.91  -4.57  -266.534614    2             

Converged after 3 iterations.

Dipole moment: (35.897624, 25.020508, -0.110954) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.513032
Potential:     +465.204215
External:        +0.000000
XC:            -121.890628
Entropy (-ST):   -0.550627
Local:          +10.940144
--------------------------
Free energy:   -266.809928
Extrapolated:  -266.534614

Fermi level: -2.41060

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.65383    0.22981
  0   295     -2.62089    0.22280
  0   296     -2.59146    0.21480
  0   297     -2.44859    0.14847

  1   294     -2.71888    0.23904
  1   295     -2.69000    0.23559
  1   296     -2.65073    0.22923
  1   297     -2.53002    0.19187



Forces in eV/Ang:
  0 Cu    0.00046    0.00201    0.04275
  1 Cu    0.00152   -0.00054    0.04775
  2 Cu   -0.00048   -0.00086    0.04199
  3 Cu    0.00261    0.00122    0.04588
  4 Cu    0.00469    0.00550   -0.00609
  5 Cu    0.00308    0.02423   -0.01426
  6 Cu   -0.00400    0.00002   -0.01553
  7 Cu    0.00081    0.02043    0.00159
  8 Cu   -0.01592   -0.00908   -0.01087
  9 Cu   -0.00847   -0.00587   -0.01187
 10 Cu   -0.00297   -0.00482   -0.00748
 11 Cu    0.00323   -0.00381   -0.00722
 12 Cu   -0.01762   -0.01607    0.01270
 13 Cu    0.04072   -0.05778   -0.13414
 14 Cu   -0.01107    0.04979   -0.20403
 15 Cu   -0.00293   -0.01143   -0.05244
 16 Cu    0.00029    0.00170    0.04470
 17 Cu    0.00217    0.00054    0.03870
 18 Cu   -0.00003    0.00141    0.04234
 19 Cu    0.00076    0.00052    0.04197
 20 Cu   -0.00258    0.00386   -0.01831
 21 Cu   -0.00168    0.01519   -0.00680
 22 Cu   -0.00712    0.01835   -0.02386
 23 Cu   -0.00098    0.02941   -0.04139
 24 Cu    0.00072    0.00133    0.00540
 25 Cu    0.00428   -0.00001   -0.00096
 26 Cu   -0.00106   -0.00312    0.00577
 27 Cu    0.00071   -0.01414    0.01258
 28 Cu    0.00659   -0.01479    0.01588
 29 Cu   -0.00505   -0.00973    0.01029
 30 Cu    0.00156    0.00189    0.04588
 31 Cu   -0.00286   -0.00073    0.04133
 32 Cu   -0.00683    0.02799    0.01885
 33 Cu   -0.00266    0.00753   -0.03780
 34 Cu    0.02098   -0.01304   -0.02428
 35 Cu    0.00440   -0.00001    0.00049
 36 Cu    0.01674   -0.01100    0.02539
 37 Cu   -0.00187    0.00181    0.02265
 38 Cu    0.00148    0.00513    0.04265
 39 Cu   -0.00167   -0.00013    0.04505
 40 Cu   -0.00621    0.01677   -0.02911
 41 Cu    0.00638    0.00008   -0.01745
 42 Cu    0.00816    0.01578   -0.02486
 43 Cu   -0.00418   -0.00090    0.00195
 44 Cu   -0.00058    0.00047    0.00691
 45 Cu   -0.00123    0.00880    0.02607
 46 Cu    0.00070   -0.00138    0.01855
 47 Cu   -0.00278   -0.00535    0.01488
 48 H    -0.01911    0.00296    0.00441
 49 H     0.03478    0.01823   -0.02601
 50 H    -0.02835    0.10043   -0.17120
 51 H    -0.07788   -0.07205   -0.20151
 52 H    -0.11256    0.24629    1.21558
 53 H     0.04913   -0.00891   -0.01923
 54 H     0.04616   -0.00673   -0.02394
 55 H    -0.07856    0.07673   -0.16785
 56 H     0.14481   -0.34343   -0.03519
 57 H     0.00284   -0.01196   -0.01245
 58 H     0.00996   -0.01561   -0.00870
 59 H     0.00581    0.00041   -0.00007
 60 H     0.01210   -0.00113   -0.00094
 61 H     0.02058    0.02933   -0.02090
 62 H     0.01158    0.02111   -0.01511
 63 H     0.05261    0.07458   -0.05786
 64 H     0.00752    0.02949   -0.01063
 65 O    -0.03002   -0.00236    0.02766
 66 O    -0.06851   -0.31489   -0.33190
 67 O     0.00587    0.01239    0.00210
 68 O    -0.09357    0.17560   -0.40147
 69 O     0.01290   -0.04592    0.02385
 70 O     0.00847    0.04348    0.02685
 71 O     0.12607   -0.04938   -0.04873
 72 O    -0.04350    0.04344    0.04996

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH   H  H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168798    1.503048   14.201993    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446943    3.719662   14.193346    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734775    1.502075   14.207447    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020374    3.718398   14.200980    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307787    4.476456   16.300800    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.001531    2.270104   16.371129    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730474    4.467799   16.294996    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.448587    2.257010   16.328880    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732730    5.941488   14.203998    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019286    8.175306   14.194459    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302594    5.946307   14.201013    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584802    8.178586   14.194639    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590214    6.708630   16.294904    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296705    8.940524   16.303185    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017567    6.707850   16.288479    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.290820    1.502837   14.211971    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585615    3.720139   14.191385    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.154965    4.478722   16.279442    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583935    2.250594   16.293980    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163542    5.949715   14.191769    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448150    8.175068   14.189285    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730493    8.927626   16.284507    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443206    6.703286   16.290343    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161614    8.932324   16.282651    ( 0.0000,  0.0000,  0.0000)
  48 H      0.276925    1.249837   20.080377    ( 0.0000,  0.0000,  0.0000)
  49 H      7.187311    2.117746   19.041493    ( 0.0000,  0.0000,  0.0000)
  50 H      5.826274    2.166978   20.794812    ( 0.0000,  0.0000,  0.0000)
  51 H      2.896749    4.074585   19.510233    ( 0.0000,  0.0000,  0.0000)
  52 H      3.924532    3.600970   18.177543    ( 0.0000,  0.0000,  0.0000)
  53 H      0.758251    3.561047   20.052285    ( 0.0000,  0.0000,  0.0000)
  54 H      0.963845    4.735649   19.037341    ( 0.0000,  0.0000,  0.0000)
  55 H      4.474400    1.324325   20.712820    ( 0.0000,  0.0000,  0.0000)
  56 H      4.311810    3.145249   19.959029    ( 0.0000,  0.0000,  0.0000)
  57 H      0.418796    5.840887   20.832291    ( 0.0000,  0.0000,  0.0000)
  58 H      6.685682    6.539600   20.950690    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814727    8.688919   20.053111    ( 0.0000,  0.0000,  0.0000)
  60 H      4.006699    8.763162   19.022139    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611110    7.872246   20.420543    ( 0.0000,  0.0000,  0.0000)
  62 H      0.975091    8.495691   18.983055    ( 0.0000,  0.0000,  0.0000)
  63 H      4.661614    5.598245   20.238760    ( 0.0000,  0.0000,  0.0000)
  64 H      4.516320    7.141529   20.527391    ( 0.0000,  0.0000,  0.0000)
  65 O      7.468699    2.132186   19.996705    ( 0.0000,  0.0000,  0.0000)
  66 O      3.883010    3.905754   19.233375    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097245    8.690053   19.950646    ( 0.0000,  0.0000,  0.0000)
  68 O      4.826510    2.256820   20.899797    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.029641    6.696877   21.067758    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833317    8.715849   20.000041    ( 0.0000,  0.0000,  0.0000)
  71 O      1.281432    4.428242   19.930995    ( 0.0000,  0.0000,  0.0000)
  72 O      4.987858    6.312655   20.836225    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:32:48  -6.88   +inf  -266.534531    2             
iter:   2  08:33:51  -7.46  -4.59  -266.534554    2             
iter:   3  08:34:54  -7.95  -4.81  -266.534541    2             

Converged after 3 iterations.

Dipole moment: (35.894808, 25.020033, -0.110743) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.429337
Potential:     +465.127641
External:        +0.000000
XC:            -121.897667
Entropy (-ST):   -0.550656
Local:          +10.940149
--------------------------
Free energy:   -266.809869
Extrapolated:  -266.534541

Fermi level: -2.41095

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.65419    0.22982
  0   295     -2.62122    0.22279
  0   296     -2.59178    0.21479
  0   297     -2.44895    0.14847

  1   294     -2.71926    0.23905
  1   295     -2.69042    0.23560
  1   296     -2.65109    0.22923
  1   297     -2.53021    0.19180



Forces in eV/Ang:
  0 Cu    0.00031    0.00140    0.04074
  1 Cu    0.00174   -0.00113    0.04656
  2 Cu   -0.00079   -0.00155    0.03968
  3 Cu    0.00233    0.00056    0.04453
  4 Cu    0.00491    0.00600   -0.00654
  5 Cu    0.00317    0.02424   -0.01581
  6 Cu   -0.00442    0.00019   -0.01638
  7 Cu    0.00089    0.02057    0.00030
  8 Cu   -0.01623   -0.00895   -0.01035
  9 Cu   -0.00810   -0.00576   -0.01327
 10 Cu   -0.00242   -0.00457   -0.00777
 11 Cu    0.00328   -0.00403   -0.00817
 12 Cu   -0.01694   -0.01772    0.01375
 13 Cu    0.04301   -0.05935   -0.13218
 14 Cu   -0.01008    0.04912   -0.20471
 15 Cu   -0.00389   -0.01291   -0.05113
 16 Cu    0.00050    0.00228    0.04342
 17 Cu    0.00233    0.00129    0.03656
 18 Cu   -0.00010    0.00197    0.04153
 19 Cu    0.00101    0.00110    0.04019
 20 Cu   -0.00265    0.00369   -0.02015
 21 Cu   -0.00207    0.01510   -0.00763
 22 Cu   -0.00715    0.01854   -0.02529
 23 Cu   -0.00083    0.02911   -0.04281
 24 Cu    0.00079    0.00157    0.00558
 25 Cu    0.00388   -0.00022   -0.00154
 26 Cu   -0.00138   -0.00275    0.00616
 27 Cu   -0.00016   -0.01292    0.01321
 28 Cu    0.00696   -0.01311    0.01845
 29 Cu   -0.00416   -0.00832    0.01063
 30 Cu    0.00203    0.00128    0.04370
 31 Cu   -0.00280   -0.00151    0.03961
 32 Cu   -0.00700    0.02786    0.01706
 33 Cu   -0.00245    0.00780   -0.03893
 34 Cu    0.02076   -0.01285   -0.02332
 35 Cu    0.00399   -0.00037    0.00042
 36 Cu    0.01508   -0.01245    0.02554
 37 Cu   -0.00307    0.00058    0.02593
 38 Cu    0.00132    0.00579    0.04127
 39 Cu   -0.00207    0.00050    0.04321
 40 Cu   -0.00613    0.01649   -0.03111
 41 Cu    0.00636   -0.00045   -0.01895
 42 Cu    0.00857    0.01590   -0.02578
 43 Cu   -0.00392   -0.00104    0.00091
 44 Cu   -0.00033    0.00041    0.00671
 45 Cu   -0.00023    0.00951    0.02762
 46 Cu    0.00068    0.00004    0.01802
 47 Cu   -0.00412   -0.00393    0.01686
 48 H    -0.01912    0.00308    0.00440
 49 H     0.03602    0.01826   -0.02202
 50 H    -0.02798    0.10016   -0.17124
 51 H    -0.07795   -0.07220   -0.20141
 52 H    -0.11217    0.24592    1.21582
 53 H     0.04894   -0.00960   -0.01920
 54 H     0.04595   -0.00678   -0.02426
 55 H    -0.07891    0.07508   -0.16807
 56 H     0.14497   -0.34347   -0.03544
 57 H     0.00462   -0.01561   -0.01333
 58 H     0.01073   -0.01561   -0.00855
 59 H     0.00576    0.00055   -0.00001
 60 H     0.01168   -0.00113    0.00198
 61 H     0.02091    0.02988   -0.02126
 62 H     0.01155    0.02147   -0.01447
 63 H     0.05488    0.07934   -0.05382
 64 H     0.00547    0.03327   -0.01194
 65 O    -0.03229    0.00040    0.02511
 66 O    -0.06792   -0.31585   -0.33020
 67 O     0.00500    0.01085    0.00105
 68 O    -0.09237    0.17640   -0.40193
 69 O     0.00838   -0.04544    0.02418
 70 O     0.01080    0.04453    0.02449
 71 O     0.12502   -0.04904   -0.04853
 72 O    -0.04164    0.03437    0.04738

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH   H  H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168792    1.503050   14.201994    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446941    3.719662   14.193338    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734772    1.502076   14.207448    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020371    3.718397   14.200969    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307768    4.476449   16.300807    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.001511    2.270129   16.371149    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730476    4.467784   16.294995    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.448582    2.257021   16.328870    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732729    5.941492   14.203994    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019285    8.175310   14.194460    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302591    5.946302   14.201018    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584798    8.178581   14.194636    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590208    6.708629   16.294900    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296693    8.940534   16.303186    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017559    6.707843   16.288477    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.290816    1.502839   14.211974    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585611    3.720136   14.191394    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.154965    4.478715   16.279435    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583923    2.250600   16.293985    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163541    5.949711   14.191771    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448146    8.175073   14.189284    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730488    8.927640   16.284511    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443207    6.703279   16.290338    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161608    8.932329   16.282644    ( 0.0000,  0.0000,  0.0000)
  48 H      0.276933    1.249836   20.080374    ( 0.0000,  0.0000,  0.0000)
  49 H      7.187299    2.117753   19.041487    ( 0.0000,  0.0000,  0.0000)
  50 H      5.826325    2.166945   20.794782    ( 0.0000,  0.0000,  0.0000)
  51 H      2.896838    4.074525   19.510229    ( 0.0000,  0.0000,  0.0000)
  52 H      3.924594    3.600927   18.177511    ( 0.0000,  0.0000,  0.0000)
  53 H      0.758259    3.561057   20.052319    ( 0.0000,  0.0000,  0.0000)
  54 H      0.963855    4.735659   19.037386    ( 0.0000,  0.0000,  0.0000)
  55 H      4.474434    1.324308   20.712794    ( 0.0000,  0.0000,  0.0000)
  56 H      4.311845    3.145229   19.959041    ( 0.0000,  0.0000,  0.0000)
  57 H      0.418794    5.840904   20.832297    ( 0.0000,  0.0000,  0.0000)
  58 H      6.685665    6.539596   20.950666    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814733    8.688895   20.053126    ( 0.0000,  0.0000,  0.0000)
  60 H      4.006718    8.763167   19.022146    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611100    7.872230   20.420553    ( 0.0000,  0.0000,  0.0000)
  62 H      0.975091    8.495679   18.983052    ( 0.0000,  0.0000,  0.0000)
  63 H      4.661603    5.598168   20.238729    ( 0.0000,  0.0000,  0.0000)
  64 H      4.516360    7.141470   20.527397    ( 0.0000,  0.0000,  0.0000)
  65 O      7.468751    2.132170   19.996760    ( 0.0000,  0.0000,  0.0000)
  66 O      3.883092    3.905701   19.233366    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097242    8.690038   19.950658    ( 0.0000,  0.0000,  0.0000)
  68 O      4.826552    2.256749   20.899879    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.029592    6.696824   21.067767    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833300    8.715836   20.000096    ( 0.0000,  0.0000,  0.0000)
  71 O      1.281520    4.428204   19.930989    ( 0.0000,  0.0000,  0.0000)
  72 O      4.987843    6.312722   20.836270    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:38:40  -5.79   +inf  -266.535637    3             
iter:   2  08:39:43  -5.51  -3.75  -266.534986    2             
iter:   3  08:40:46  -6.39  -3.83  -266.534499    2             
iter:   4  08:41:49  -7.30  -4.78  -266.534476    2             
iter:   5  08:42:52  -8.04  -5.07  -266.534469    2             

Converged after 5 iterations.

Dipole moment: (35.893048, 25.018709, -0.110987) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.496626
Potential:     +465.187555
External:        +0.000000
XC:            -121.890456
Entropy (-ST):   -0.550641
Local:          +10.940378
--------------------------
Free energy:   -266.809790
Extrapolated:  -266.534469

Fermi level: -2.41091

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.65416    0.22982
  0   295     -2.62119    0.22280
  0   296     -2.59176    0.21480
  0   297     -2.44889    0.14846

  1   294     -2.71920    0.23905
  1   295     -2.69033    0.23559
  1   296     -2.65105    0.22923
  1   297     -2.53024    0.19183



Forces in eV/Ang:
  0 Cu    0.00047    0.00174    0.04214
  1 Cu    0.00170   -0.00062    0.04714
  2 Cu   -0.00066   -0.00115    0.04134
  3 Cu    0.00244    0.00113    0.04521
  4 Cu    0.00479    0.00545   -0.00686
  5 Cu    0.00296    0.02396   -0.01496
  6 Cu   -0.00385   -0.00004   -0.01630
  7 Cu    0.00103    0.02015    0.00098
  8 Cu   -0.01619   -0.00948   -0.01110
  9 Cu   -0.00861   -0.00588   -0.01251
 10 Cu   -0.00276   -0.00527   -0.00790
 11 Cu    0.00352   -0.00390   -0.00779
 12 Cu   -0.01724   -0.01609    0.01278
 13 Cu    0.04134   -0.05856   -0.13397
 14 Cu   -0.01099    0.05002   -0.20404
 15 Cu   -0.00324   -0.01205   -0.05228
 16 Cu    0.00045    0.00195    0.04400
 17 Cu    0.00216    0.00060    0.03799
 18 Cu   -0.00000    0.00166    0.04165
 19 Cu    0.00095    0.00059    0.04132
 20 Cu   -0.00248    0.00391   -0.01900
 21 Cu   -0.00147    0.01551   -0.00769
 22 Cu   -0.00721    0.01864   -0.02477
 23 Cu   -0.00088    0.02980   -0.04192
 24 Cu    0.00091    0.00142    0.00510
 25 Cu    0.00436    0.00041   -0.00149
 26 Cu   -0.00123   -0.00298    0.00546
 27 Cu    0.00054   -0.01368    0.01244
 28 Cu    0.00673   -0.01472    0.01601
 29 Cu   -0.00480   -0.00911    0.01018
 30 Cu    0.00174    0.00161    0.04529
 31 Cu   -0.00288   -0.00082    0.04066
 32 Cu   -0.00695    0.02772    0.01820
 33 Cu   -0.00292    0.00749   -0.03868
 34 Cu    0.02105   -0.01345   -0.02448
 35 Cu    0.00423   -0.00010   -0.00006
 36 Cu    0.01626   -0.01100    0.02538
 37 Cu   -0.00209    0.00127    0.02312
 38 Cu    0.00128    0.00537    0.04190
 39 Cu   -0.00185   -0.00006    0.04434
 40 Cu   -0.00641    0.01681   -0.02989
 41 Cu    0.00647    0.00013   -0.01817
 42 Cu    0.00804    0.01611   -0.02578
 43 Cu   -0.00437   -0.00048    0.00137
 44 Cu   -0.00061    0.00049    0.00656
 45 Cu   -0.00102    0.00861    0.02612
 46 Cu    0.00061   -0.00079    0.01832
 47 Cu   -0.00311   -0.00532    0.01494
 48 H    -0.01780    0.00090    0.00477
 49 H     0.03670    0.01835   -0.01993
 50 H    -0.02940    0.10013   -0.17066
 51 H    -0.07851   -0.07186   -0.20145
 52 H    -0.11221    0.24606    1.21568
 53 H     0.04975   -0.00890   -0.01930
 54 H     0.04633   -0.00672   -0.02421
 55 H    -0.07901    0.07473   -0.16772
 56 H     0.14521   -0.34384   -0.03505
 57 H     0.00580   -0.01771   -0.01390
 58 H     0.01377   -0.01519   -0.00803
 59 H     0.00441    0.00049    0.00007
 60 H     0.01120   -0.00136    0.00373
 61 H     0.02100    0.02950   -0.02112
 62 H     0.01170    0.02135   -0.01374
 63 H     0.05704    0.08409   -0.04980
 64 H     0.00308    0.03700   -0.01345
 65 O    -0.03455    0.00089    0.01977
 66 O    -0.06835   -0.31465   -0.33130
 67 O     0.00527    0.01179    0.00035
 68 O    -0.09123    0.17841   -0.40212
 69 O     0.00377   -0.04032    0.02481
 70 O     0.01170    0.04424    0.02027
 71 O     0.12512   -0.04980   -0.04832
 72 O    -0.04253    0.02219    0.04352

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 *    |                  |  
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 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH   H  H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
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 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168785    1.503051   14.201994    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446939    3.719662   14.193327    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734768    1.502077   14.207449    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020368    3.718396   14.200955    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307747    4.476441   16.300814    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.001488    2.270158   16.371172    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730477    4.467767   16.294995    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.448577    2.257033   16.328857    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732727    5.941497   14.203988    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019284    8.175313   14.194460    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302588    5.946297   14.201022    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584793    8.178576   14.194633    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590201    6.708626   16.294894    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296679    8.940546   16.303186    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017549    6.707835   16.288475    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.290811    1.502840   14.211978    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585607    3.720133   14.191404    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.154966    4.478708   16.279428    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583908    2.250606   16.293989    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163539    5.949707   14.191774    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448142    8.175079   14.189284    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730483    8.927655   16.284515    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443208    6.703270   16.290332    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161602    8.932334   16.282636    ( 0.0000,  0.0000,  0.0000)
  48 H      0.276945    1.249831   20.080372    ( 0.0000,  0.0000,  0.0000)
  49 H      7.187288    2.117762   19.041488    ( 0.0000,  0.0000,  0.0000)
  50 H      5.826384    2.166906   20.794748    ( 0.0000,  0.0000,  0.0000)
  51 H      2.896942    4.074455   19.510223    ( 0.0000,  0.0000,  0.0000)
  52 H      3.924668    3.600876   18.177472    ( 0.0000,  0.0000,  0.0000)
  53 H      0.758270    3.561069   20.052358    ( 0.0000,  0.0000,  0.0000)
  54 H      0.963866    4.735671   19.037437    ( 0.0000,  0.0000,  0.0000)
  55 H      4.474472    1.324284   20.712763    ( 0.0000,  0.0000,  0.0000)
  56 H      4.311887    3.145206   19.959055    ( 0.0000,  0.0000,  0.0000)
  57 H      0.418795    5.840916   20.832302    ( 0.0000,  0.0000,  0.0000)
  58 H      6.685652    6.539591   20.950639    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814738    8.688867   20.053143    ( 0.0000,  0.0000,  0.0000)
  60 H      4.006738    8.763174   19.022162    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611090    7.872210   20.420563    ( 0.0000,  0.0000,  0.0000)
  62 H      0.975090    8.495665   18.983049    ( 0.0000,  0.0000,  0.0000)
  63 H      4.661597    5.598092   20.238705    ( 0.0000,  0.0000,  0.0000)
  64 H      4.516401    7.141412   20.527401    ( 0.0000,  0.0000,  0.0000)
  65 O      7.468808    2.132155   19.996813    ( 0.0000,  0.0000,  0.0000)
  66 O      3.883188    3.905640   19.233357    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097238    8.690021   19.950671    ( 0.0000,  0.0000,  0.0000)
  68 O      4.826605    2.256670   20.899974    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.029545    6.696769   21.067779    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833285    8.715822   20.000152    ( 0.0000,  0.0000,  0.0000)
  71 O      1.281623    4.428160   19.930982    ( 0.0000,  0.0000,  0.0000)
  72 O      4.987826    6.312774   20.836314    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:45:37  -6.12   +inf  -266.534975    2             
iter:   2  08:46:40  -5.78  -3.90  -266.534613    2             
iter:   3  08:47:43  -6.70  -3.97  -266.534381    2             
iter:   4  08:48:46  -7.67  -5.10  -266.534380    2             

Converged after 4 iterations.

Dipole moment: (35.891061, 25.017802, -0.111504) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.484219
Potential:     +465.175354
External:        +0.000000
XC:            -121.890594
Entropy (-ST):   -0.550632
Local:          +10.940394
--------------------------
Free energy:   -266.809696
Extrapolated:  -266.534380

Fermi level: -2.41107

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.65431    0.22982
  0   295     -2.62134    0.22279
  0   296     -2.59191    0.21479
  0   297     -2.44906    0.14846

  1   294     -2.71937    0.23905
  1   295     -2.69051    0.23559
  1   296     -2.65121    0.22923
  1   297     -2.53047    0.19186



Forces in eV/Ang:
  0 Cu    0.00036    0.00161    0.04203
  1 Cu    0.00164   -0.00104    0.04763
  2 Cu   -0.00070   -0.00134    0.04111
  3 Cu    0.00246    0.00067    0.04567
  4 Cu    0.00482    0.00583   -0.00576
  5 Cu    0.00315    0.02422   -0.01467
  6 Cu   -0.00434    0.00010   -0.01544
  7 Cu    0.00083    0.02049    0.00136
  8 Cu   -0.01606   -0.00903   -0.01016
  9 Cu   -0.00812   -0.00569   -0.01236
 10 Cu   -0.00261   -0.00463   -0.00729
 11 Cu    0.00314   -0.00387   -0.00732
 12 Cu   -0.01699   -0.01695    0.01346
 13 Cu    0.04246   -0.05919   -0.13285
 14 Cu   -0.01054    0.04973   -0.20449
 15 Cu   -0.00365   -0.01254   -0.05141
 16 Cu    0.00040    0.00211    0.04456
 17 Cu    0.00227    0.00119    0.03795
 18 Cu   -0.00007    0.00180    0.04257
 19 Cu    0.00092    0.00104    0.04147
 20 Cu   -0.00265    0.00374   -0.01889
 21 Cu   -0.00203    0.01514   -0.00666
 22 Cu   -0.00712    0.01852   -0.02404
 23 Cu   -0.00093    0.02909   -0.04187
 24 Cu    0.00070    0.00133    0.00592
 25 Cu    0.00399   -0.00010   -0.00105
 26 Cu   -0.00123   -0.00289    0.00649
 27 Cu    0.00014   -0.01325    0.01321
 28 Cu    0.00692   -0.01383    0.01776
 29 Cu   -0.00442   -0.00865    0.01070
 30 Cu    0.00189    0.00147    0.04507
 31 Cu   -0.00283   -0.00139    0.04087
 32 Cu   -0.00695    0.02781    0.01828
 33 Cu   -0.00248    0.00770   -0.03789
 34 Cu    0.02081   -0.01294   -0.02327
 35 Cu    0.00416   -0.00013    0.00073
 36 Cu    0.01558   -0.01178    0.02563
 37 Cu   -0.00262    0.00090    0.02502
 38 Cu    0.00140    0.00560    0.04246
 39 Cu   -0.00193    0.00043    0.04451
 40 Cu   -0.00611    0.01658   -0.02974
 41 Cu    0.00633   -0.00027   -0.01776
 42 Cu    0.00849    0.01589   -0.02473
 43 Cu   -0.00395   -0.00090    0.00162
 44 Cu   -0.00038    0.00025    0.00718
 45 Cu   -0.00057    0.00906    0.02726
 46 Cu    0.00065   -0.00034    0.01830
 47 Cu   -0.00370   -0.00453    0.01641
 48 H    -0.01748    0.00059    0.00495
 49 H     0.03777    0.01839   -0.01662
 50 H    -0.02925    0.09970   -0.17050
 51 H    -0.07862   -0.07200   -0.20144
 52 H    -0.11188    0.24578    1.21583
 53 H     0.04989   -0.00932   -0.01923
 54 H     0.04635   -0.00666   -0.02448
 55 H    -0.07923    0.07327   -0.16771
 56 H     0.14527   -0.34386   -0.03535
 57 H     0.00746   -0.02082   -0.01464
 58 H     0.01496   -0.01515   -0.00783
 59 H     0.00413    0.00051    0.00025
 60 H     0.01084   -0.00142    0.00605
 61 H     0.02133    0.02978   -0.02134
 62 H     0.01173    0.02151   -0.01319
 63 H     0.05891    0.08829   -0.04633
 64 H     0.00124    0.04043   -0.01451
 65 O    -0.03608    0.00265    0.01784
 66 O    -0.06866   -0.31578   -0.33017
 67 O     0.00478    0.01066   -0.00045
 68 O    -0.09038    0.17816   -0.40213
 69 O     0.00097   -0.03977    0.02490
 70 O     0.01326    0.04471    0.01868
 71 O     0.12443   -0.04933   -0.04846
 72 O    -0.04134    0.01687    0.04188

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH   H  H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168777    1.503052   14.201995    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446936    3.719662   14.193314    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734764    1.502077   14.207450    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020363    3.718396   14.200937    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307720    4.476430   16.300824    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.001459    2.270193   16.371202    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730479    4.467746   16.294995    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.448570    2.257047   16.328842    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732725    5.941502   14.203982    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019282    8.175317   14.194461    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302583    5.946289   14.201028    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584788    8.178570   14.194629    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590191    6.708624   16.294888    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296662    8.940560   16.303187    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017537    6.707826   16.288473    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.290804    1.502842   14.211983    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585602    3.720129   14.191416    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.154965    4.478700   16.279418    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583889    2.250613   16.293996    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163537    5.949702   14.191777    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448136    8.175085   14.189283    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730476    8.927676   16.284520    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443209    6.703259   16.290325    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161594    8.932341   16.282627    ( 0.0000,  0.0000,  0.0000)
  48 H      0.276962    1.249821   20.080370    ( 0.0000,  0.0000,  0.0000)
  49 H      7.187278    2.117773   19.041501    ( 0.0000,  0.0000,  0.0000)
  50 H      5.826456    2.166855   20.794706    ( 0.0000,  0.0000,  0.0000)
  51 H      2.897073    4.074366   19.510217    ( 0.0000,  0.0000,  0.0000)
  52 H      3.924763    3.600811   18.177422    ( 0.0000,  0.0000,  0.0000)
  53 H      0.758285    3.561084   20.052408    ( 0.0000,  0.0000,  0.0000)
  54 H      0.963882    4.735687   19.037503    ( 0.0000,  0.0000,  0.0000)
  55 H      4.474521    1.324250   20.712724    ( 0.0000,  0.0000,  0.0000)
  56 H      4.311941    3.145176   19.959074    ( 0.0000,  0.0000,  0.0000)
  57 H      0.418802    5.840920   20.832306    ( 0.0000,  0.0000,  0.0000)
  58 H      6.685641    6.539586   20.950605    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814741    8.688830   20.053165    ( 0.0000,  0.0000,  0.0000)
  60 H      4.006762    8.763182   19.022192    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611077    7.872186   20.420577    ( 0.0000,  0.0000,  0.0000)
  62 H      0.975090    8.495648   18.983049    ( 0.0000,  0.0000,  0.0000)
  63 H      4.661597    5.598015   20.238689    ( 0.0000,  0.0000,  0.0000)
  64 H      4.516444    7.141353   20.527401    ( 0.0000,  0.0000,  0.0000)
  65 O      7.468872    2.132141   19.996869    ( 0.0000,  0.0000,  0.0000)
  66 O      3.883310    3.905562   19.233347    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097232    8.689997   19.950682    ( 0.0000,  0.0000,  0.0000)
  68 O      4.826675    2.256571   20.900094    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.029498    6.696707   21.067794    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833271    8.715805   20.000212    ( 0.0000,  0.0000,  0.0000)
  71 O      1.281753    4.428103   19.930973    ( 0.0000,  0.0000,  0.0000)
  72 O      4.987807    6.312807   20.836360    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:50:27  -6.71   +inf  -266.534314    2             
iter:   2  08:51:30  -6.42  -4.22  -266.534380    2             
iter:   3  08:52:33  -7.35  -4.29  -266.534260    2             
iter:   4  08:53:36  -8.08  -5.16  -266.534257    2             

Converged after 4 iterations.

Dipole moment: (35.889809, 25.016066, -0.111606) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.515417
Potential:     +465.202989
External:        +0.000000
XC:            -121.887068
Entropy (-ST):   -0.550635
Local:          +10.940557
--------------------------
Free energy:   -266.809575
Extrapolated:  -266.534257

Fermi level: -2.41123

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.65448    0.22982
  0   295     -2.62150    0.22279
  0   296     -2.59207    0.21479
  0   297     -2.44922    0.14846

  1   294     -2.71954    0.23905
  1   295     -2.69066    0.23559
  1   296     -2.65138    0.22923
  1   297     -2.53060    0.19185



Forces in eV/Ang:
  0 Cu    0.00047    0.00180    0.04226
  1 Cu    0.00161   -0.00079    0.04724
  2 Cu   -0.00057   -0.00108    0.04152
  3 Cu    0.00253    0.00096    0.04536
  4 Cu    0.00473    0.00530   -0.00658
  5 Cu    0.00300    0.02391   -0.01462
  6 Cu   -0.00388   -0.00017   -0.01601
  7 Cu    0.00093    0.02006    0.00126
  8 Cu   -0.01598   -0.00962   -0.01072
  9 Cu   -0.00852   -0.00574   -0.01173
 10 Cu   -0.00289   -0.00537   -0.00742
 11 Cu    0.00333   -0.00376   -0.00703
 12 Cu   -0.01707   -0.01563    0.01325
 13 Cu    0.04142   -0.05891   -0.13364
 14 Cu   -0.01126    0.05068   -0.20357
 15 Cu   -0.00324   -0.01212   -0.05178
 16 Cu    0.00037    0.00191    0.04417
 17 Cu    0.00215    0.00077    0.03820
 18 Cu   -0.00001    0.00161    0.04178
 19 Cu    0.00087    0.00076    0.04147
 20 Cu   -0.00254    0.00400   -0.01865
 21 Cu   -0.00158    0.01558   -0.00733
 22 Cu   -0.00718    0.01872   -0.02430
 23 Cu   -0.00098    0.02979   -0.04114
 24 Cu    0.00074    0.00121    0.00565
 25 Cu    0.00435    0.00059   -0.00093
 26 Cu   -0.00108   -0.00305    0.00605
 27 Cu    0.00067   -0.01370    0.01292
 28 Cu    0.00676   -0.01514    0.01644
 29 Cu   -0.00488   -0.00902    0.01072
 30 Cu    0.00165    0.00166    0.04546
 31 Cu   -0.00287   -0.00097    0.04084
 32 Cu   -0.00691    0.02759    0.01850
 33 Cu   -0.00284    0.00735   -0.03832
 34 Cu    0.02102   -0.01360   -0.02416
 35 Cu    0.00439    0.00011    0.00035
 36 Cu    0.01638   -0.01061    0.02595
 37 Cu   -0.00188    0.00127    0.02367
 38 Cu    0.00137    0.00534    0.04207
 39 Cu   -0.00176    0.00012    0.04449
 40 Cu   -0.00632    0.01692   -0.02946
 41 Cu    0.00642    0.00026   -0.01781
 42 Cu    0.00809    0.01621   -0.02537
 43 Cu   -0.00425   -0.00027    0.00205
 44 Cu   -0.00056    0.00029    0.00720
 45 Cu   -0.00115    0.00815    0.02654
 46 Cu    0.00062   -0.00072    0.01876
 47 Cu   -0.00292   -0.00566    0.01539
 48 H    -0.01639   -0.00111    0.00524
 49 H     0.03837    0.01848   -0.01486
 50 H    -0.03037    0.09949   -0.16995
 51 H    -0.07907   -0.07182   -0.20140
 52 H    -0.11167    0.24575    1.21580
 53 H     0.05069   -0.00882   -0.01928
 54 H     0.04673   -0.00661   -0.02444
 55 H    -0.07910    0.07292   -0.16731
 56 H     0.14563   -0.34422   -0.03503
 57 H     0.00850   -0.02275   -0.01510
 58 H     0.01753   -0.01494   -0.00740
 59 H     0.00309    0.00044    0.00033
 60 H     0.01052   -0.00157    0.00728
 61 H     0.02144    0.02951   -0.02128
 62 H     0.01182    0.02139   -0.01264
 63 H     0.06057    0.09175   -0.04328
 64 H    -0.00060    0.04323   -0.01568
 65 O    -0.03813    0.00334    0.01317
 66 O    -0.06921   -0.31496   -0.33017
 67 O     0.00499    0.01137   -0.00103
 68 O    -0.08935    0.17974   -0.40258
 69 O    -0.00307   -0.03569    0.02525
 70 O     0.01415    0.04447    0.01509
 71 O     0.12429   -0.04982   -0.04818
 72 O    -0.04170    0.00740    0.03883

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH   H  H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168766    1.503054   14.201995    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446933    3.719663   14.193299    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734759    1.502078   14.207452    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020357    3.718395   14.200917    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307687    4.476418   16.300837    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.001422    2.270237   16.371239    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730481    4.467721   16.294997    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.448561    2.257065   16.328823    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732723    5.941510   14.203975    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019280    8.175323   14.194463    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302578    5.946281   14.201036    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584780    8.178562   14.194625    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590180    6.708621   16.294880    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296641    8.940577   16.303188    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017522    6.707815   16.288471    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.290796    1.502844   14.211990    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585595    3.720125   14.191432    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.154966    4.478690   16.279407    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583867    2.250622   16.294005    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163535    5.949697   14.191781    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448129    8.175094   14.189283    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730467    8.927699   16.284528    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443210    6.703246   16.290316    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161584    8.932348   16.282615    ( 0.0000,  0.0000,  0.0000)
  48 H      0.276989    1.249802   20.080370    ( 0.0000,  0.0000,  0.0000)
  49 H      7.187271    2.117787   19.041532    ( 0.0000,  0.0000,  0.0000)
  50 H      5.826543    2.166790   20.794655    ( 0.0000,  0.0000,  0.0000)
  51 H      2.897236    4.074255   19.510209    ( 0.0000,  0.0000,  0.0000)
  52 H      3.924883    3.600731   18.177359    ( 0.0000,  0.0000,  0.0000)
  53 H      0.758308    3.561103   20.052471    ( 0.0000,  0.0000,  0.0000)
  54 H      0.963903    4.735707   19.037584    ( 0.0000,  0.0000,  0.0000)
  55 H      4.474581    1.324202   20.712676    ( 0.0000,  0.0000,  0.0000)
  56 H      4.312009    3.145137   19.959098    ( 0.0000,  0.0000,  0.0000)
  57 H      0.418818    5.840912   20.832308    ( 0.0000,  0.0000,  0.0000)
  58 H      6.685638    6.539580   20.950565    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814741    8.688785   20.053194    ( 0.0000,  0.0000,  0.0000)
  60 H      4.006789    8.763191   19.022241    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611062    7.872155   20.420594    ( 0.0000,  0.0000,  0.0000)
  62 H      0.975090    8.495627   18.983052    ( 0.0000,  0.0000,  0.0000)
  63 H      4.661608    5.597941   20.238688    ( 0.0000,  0.0000,  0.0000)
  64 H      4.516488    7.141298   20.527394    ( 0.0000,  0.0000,  0.0000)
  65 O      7.468942    2.132130   19.996920    ( 0.0000,  0.0000,  0.0000)
  66 O      3.883462    3.905465   19.233337    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097223    8.689967   19.950693    ( 0.0000,  0.0000,  0.0000)
  68 O      4.826769    2.256453   20.900242    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.029458    6.696642   21.067815    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833260    8.715785   20.000270    ( 0.0000,  0.0000,  0.0000)
  71 O      1.281916    4.428030   19.930962    ( 0.0000,  0.0000,  0.0000)
  72 O      4.987785    6.312803   20.836403    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:57:24  -6.92   +inf  -266.534150    2             
iter:   2  08:58:27  -7.42  -4.63  -266.534104    2             
iter:   3  08:59:30  -8.13  -4.72  -266.534111    2             

Converged after 3 iterations.

Dipole moment: (35.888608, 25.015440, -0.111939) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.458976
Potential:     +465.151237
External:        +0.000000
XC:            -121.891942
Entropy (-ST):   -0.550627
Local:          +10.940884
--------------------------
Free energy:   -266.809424
Extrapolated:  -266.534111

Fermi level: -2.41131

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.65456    0.22982
  0   295     -2.62156    0.22279
  0   296     -2.59214    0.21479
  0   297     -2.44932    0.14847

  1   294     -2.71962    0.23905
  1   295     -2.69073    0.23559
  1   296     -2.65143    0.22923
  1   297     -2.53073    0.19187



Forces in eV/Ang:
  0 Cu    0.00028    0.00193    0.04212
  1 Cu    0.00152   -0.00052    0.04809
  2 Cu   -0.00059   -0.00104    0.04104
  3 Cu    0.00252    0.00120    0.04612
  4 Cu    0.00479    0.00641   -0.00529
  5 Cu    0.00334    0.02526   -0.01460
  6 Cu   -0.00460    0.00062   -0.01490
  7 Cu    0.00060    0.02159    0.00153
  8 Cu   -0.01590   -0.00753   -0.01012
  9 Cu   -0.00781   -0.00589   -0.01250
 10 Cu   -0.00247   -0.00302   -0.00737
 11 Cu    0.00296   -0.00414   -0.00716
 12 Cu   -0.01682   -0.01808    0.01278
 13 Cu    0.04298   -0.05900   -0.13345
 14 Cu   -0.01045    0.04891   -0.20544
 15 Cu   -0.00365   -0.01207   -0.05162
 16 Cu    0.00030    0.00177    0.04502
 17 Cu    0.00239    0.00072    0.03797
 18 Cu   -0.00015    0.00145    0.04323
 19 Cu    0.00077    0.00051    0.04162
 20 Cu   -0.00286    0.00318   -0.01889
 21 Cu   -0.00235    0.01412   -0.00625
 22 Cu   -0.00707    0.01748   -0.02369
 23 Cu   -0.00086    0.02745   -0.04239
 24 Cu    0.00051    0.00148    0.00571
 25 Cu    0.00372   -0.00148   -0.00149
 26 Cu   -0.00128   -0.00250    0.00637
 27 Cu   -0.00004   -0.01392    0.01283
 28 Cu    0.00694   -0.01268    0.01778
 29 Cu   -0.00425   -0.00921    0.01021
 30 Cu    0.00185    0.00181    0.04499
 31 Cu   -0.00277   -0.00090    0.04115
 32 Cu   -0.00693    0.02880    0.01830
 33 Cu   -0.00219    0.00827   -0.03745
 34 Cu    0.02059   -0.01137   -0.02314
 35 Cu    0.00408   -0.00038    0.00057
 36 Cu    0.01533   -0.01294    0.02502
 37 Cu   -0.00278    0.00149    0.02498
 38 Cu    0.00158    0.00530    0.04290
 39 Cu   -0.00189   -0.00008    0.04467
 40 Cu   -0.00586    0.01602   -0.02985
 41 Cu    0.00626   -0.00087   -0.01776
 42 Cu    0.00877    0.01489   -0.02441
 43 Cu   -0.00372   -0.00229    0.00098
 44 Cu   -0.00011    0.00038    0.00683
 45 Cu   -0.00032    0.01003    0.02708
 46 Cu    0.00072   -0.00082    0.01777
 47 Cu   -0.00382   -0.00336    0.01639
 48 H    -0.01659   -0.00052    0.00523
 49 H     0.03928    0.01861   -0.01209
 50 H    -0.02938    0.09885   -0.16983
 51 H    -0.07904   -0.07208   -0.20141
 52 H    -0.11114    0.24530    1.21603
 53 H     0.05072   -0.00973   -0.01922
 54 H     0.04673   -0.00659   -0.02499
 55 H    -0.07917    0.07113   -0.16726
 56 H     0.14574   -0.34406   -0.03561
 57 H     0.00983   -0.02554   -0.01566
 58 H     0.01783   -0.01516   -0.00726
 59 H     0.00345    0.00050    0.00045
 60 H     0.01038   -0.00150    0.00887
 61 H     0.02176    0.02990   -0.02155
 62 H     0.01176    0.02153   -0.01240
 63 H     0.06170    0.09393   -0.04123
 64 H    -0.00167    0.04504   -0.01630
 65 O    -0.03999    0.00592    0.01164
 66 O    -0.06968   -0.31675   -0.32772
 67 O     0.00451    0.00992   -0.00144
 68 O    -0.08814    0.17880   -0.40242
 69 O    -0.00647   -0.03533    0.02525
 70 O     0.01631    0.04502    0.01430
 71 O     0.12312   -0.04916   -0.04803
 72 O    -0.04003    0.00211    0.03755

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH   H  H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168754    1.503058   14.201997    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446930    3.719663   14.193279    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734752    1.502081   14.207455    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020349    3.718394   14.200892    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307647    4.476402   16.300851    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.001379    2.270290   16.371285    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730483    4.467689   16.294998    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.448550    2.257087   16.328800    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732720    5.941515   14.203966    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019277    8.175329   14.194465    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302571    5.946268   14.201045    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584771    8.178553   14.194621    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590165    6.708617   16.294871    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296615    8.940600   16.303191    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017504    6.707800   16.288467    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.290785    1.502849   14.211999    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585587    3.720119   14.191451    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.154964    4.478676   16.279393    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583838    2.250634   16.294017    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163533    5.949687   14.191786    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448121    8.175104   14.189283    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730457    8.927730   16.284538    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443211    6.703230   16.290304    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161570    8.932360   16.282602    ( 0.0000,  0.0000,  0.0000)
  48 H      0.277024    1.249774   20.080370    ( 0.0000,  0.0000,  0.0000)
  49 H      7.187268    2.117805   19.041589    ( 0.0000,  0.0000,  0.0000)
  50 H      5.826648    2.166707   20.794593    ( 0.0000,  0.0000,  0.0000)
  51 H      2.897436    4.074118   19.510200    ( 0.0000,  0.0000,  0.0000)
  52 H      3.925034    3.600632   18.177282    ( 0.0000,  0.0000,  0.0000)
  53 H      0.758338    3.561126   20.052548    ( 0.0000,  0.0000,  0.0000)
  54 H      0.963930    4.735731   19.037683    ( 0.0000,  0.0000,  0.0000)
  55 H      4.474655    1.324135   20.712616    ( 0.0000,  0.0000,  0.0000)
  56 H      4.312095    3.145089   19.959126    ( 0.0000,  0.0000,  0.0000)
  57 H      0.418846    5.840883   20.832306    ( 0.0000,  0.0000,  0.0000)
  58 H      6.685645    6.539574   20.950518    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814737    8.688729   20.053230    ( 0.0000,  0.0000,  0.0000)
  60 H      4.006820    8.763201   19.022315    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611046    7.872118   20.420614    ( 0.0000,  0.0000,  0.0000)
  62 H      0.975090    8.495602   18.983060    ( 0.0000,  0.0000,  0.0000)
  63 H      4.661633    5.597875   20.238709    ( 0.0000,  0.0000,  0.0000)
  64 H      4.516530    7.141250   20.527378    ( 0.0000,  0.0000,  0.0000)
  65 O      7.469016    2.132127   19.996962    ( 0.0000,  0.0000,  0.0000)
  66 O      3.883647    3.905343   19.233331    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097210    8.689926   19.950702    ( 0.0000,  0.0000,  0.0000)
  68 O      4.826892    2.256311   20.900423    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.029432    6.696574   21.067842    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833258    8.715763   20.000325    ( 0.0000,  0.0000,  0.0000)
  71 O      1.282116    4.427940   19.930948    ( 0.0000,  0.0000,  0.0000)
  72 O      4.987761    6.312743   20.836441    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:02:21  -6.12   +inf  -266.534038    2             
iter:   2  09:03:25  -6.31  -4.14  -266.534063    2             
iter:   3  09:04:28  -7.11  -4.21  -266.533922    2             
iter:   4  09:05:31  -7.25  -4.78  -266.533925    2             
iter:   5  09:06:34  -8.16  -5.07  -266.533921    2             

Converged after 5 iterations.

Dipole moment: (35.889488, 25.012376, -0.112195) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.502995
Potential:     +465.190791
External:        +0.000000
XC:            -121.887703
Entropy (-ST):   -0.550630
Local:          +10.941301
--------------------------
Free energy:   -266.809236
Extrapolated:  -266.533921

Fermi level: -2.41162

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.65488    0.22982
  0   295     -2.62186    0.22278
  0   296     -2.59243    0.21479
  0   297     -2.44961    0.14847

  1   294     -2.71994    0.23905
  1   295     -2.69105    0.23559
  1   296     -2.65176    0.22923
  1   297     -2.53099    0.19185



Forces in eV/Ang:
  0 Cu    0.00041    0.00193    0.04215
  1 Cu    0.00152   -0.00063    0.04734
  2 Cu   -0.00050   -0.00096    0.04136
  3 Cu    0.00259    0.00111    0.04547
  4 Cu    0.00469    0.00549   -0.00638
  5 Cu    0.00308    0.02437   -0.01456
  6 Cu   -0.00399    0.00001   -0.01573
  7 Cu    0.00079    0.02056    0.00136
  8 Cu   -0.01586   -0.00902   -0.01040
  9 Cu   -0.00835   -0.00575   -0.01143
 10 Cu   -0.00282   -0.00470   -0.00716
 11 Cu    0.00320   -0.00384   -0.00655
 12 Cu   -0.01676   -0.01588    0.01339
 13 Cu    0.04184   -0.05924   -0.13355
 14 Cu   -0.01140    0.05075   -0.20348
 15 Cu   -0.00342   -0.01212   -0.05136
 16 Cu    0.00029    0.00180    0.04429
 17 Cu    0.00221    0.00065    0.03808
 18 Cu   -0.00005    0.00149    0.04200
 19 Cu    0.00078    0.00060    0.04140
 20 Cu   -0.00264    0.00376   -0.01864
 21 Cu   -0.00175    0.01516   -0.00712
 22 Cu   -0.00714    0.01826   -0.02402
 23 Cu   -0.00102    0.02905   -0.04090
 24 Cu    0.00056    0.00121    0.00598
 25 Cu    0.00423    0.00004   -0.00080
 26 Cu   -0.00108   -0.00288    0.00640
 27 Cu    0.00061   -0.01393    0.01331
 28 Cu    0.00679   -0.01476    0.01699
 29 Cu   -0.00485   -0.00911    0.01103
 30 Cu    0.00163    0.00179    0.04526
 31 Cu   -0.00284   -0.00086    0.04088
 32 Cu   -0.00688    0.02806    0.01855
 33 Cu   -0.00271    0.00757   -0.03808
 34 Cu    0.02087   -0.01296   -0.02375
 35 Cu    0.00436    0.00008    0.00050
 36 Cu    0.01617   -0.01090    0.02619
 37 Cu   -0.00192    0.00138    0.02419
 38 Cu    0.00149    0.00524    0.04221
 39 Cu   -0.00172   -0.00003    0.04444
 40 Cu   -0.00617    0.01667   -0.02945
 41 Cu    0.00635    0.00003   -0.01779
 42 Cu    0.00822    0.01580   -0.02517
 43 Cu   -0.00410   -0.00082    0.00212
 44 Cu   -0.00039    0.00024    0.00748
 45 Cu   -0.00107    0.00834    0.02690
 46 Cu    0.00064   -0.00081    0.01899
 47 Cu   -0.00298   -0.00527    0.01594
 48 H    -0.01597   -0.00157    0.00532
 49 H     0.03927    0.01866   -0.01263
 50 H    -0.03054    0.09875   -0.16905
 51 H    -0.07999   -0.07154   -0.20144
 52 H    -0.11105    0.24544    1.21656
 53 H     0.05160   -0.00922   -0.01950
 54 H     0.04716   -0.00661   -0.02516
 55 H    -0.07881    0.07157   -0.16644
 56 H     0.14639   -0.34472   -0.03499
 57 H     0.00989   -0.02587   -0.01574
 58 H     0.01932   -0.01525   -0.00685
 59 H     0.00294    0.00058    0.00028
 60 H     0.01029   -0.00165    0.00785
 61 H     0.02182    0.02962   -0.02157
 62 H     0.01176    0.02126   -0.01244
 63 H     0.06175    0.09396   -0.04120
 64 H    -0.00215    0.04506   -0.01659
 65 O    -0.04114    0.00542    0.00814
 66 O    -0.06975   -0.31523   -0.33120
 67 O     0.00485    0.01104   -0.00153
 68 O    -0.08800    0.18173   -0.40378
 69 O    -0.00950   -0.03157    0.02542
 70 O     0.01601    0.04440    0.01214
 71 O     0.12235   -0.04945   -0.04726
 72 O    -0.04061   -0.00268    0.03569

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH   H  H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
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 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168738    1.503064   14.202000    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446927    3.719663   14.193258    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734744    1.502086   14.207459    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020339    3.718392   14.200863    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307599    4.476383   16.300870    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.001326    2.270354   16.371342    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730485    4.467652   16.295001    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.448535    2.257114   16.328772    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732716    5.941521   14.203956    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019273    8.175337   14.194469    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302562    5.946252   14.201057    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584761    8.178542   14.194617    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590148    6.708611   16.294861    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296582    8.940626   16.303195    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017481    6.707782   16.288465    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.290772    1.502855   14.212010    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585577    3.720113   14.191475    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.154963    4.478660   16.279376    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583804    2.250648   16.294033    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163530    5.949676   14.191792    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448111    8.175116   14.189284    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730444    8.927767   16.284550    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443213    6.703209   16.290292    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161554    8.932372   16.282587    ( 0.0000,  0.0000,  0.0000)
  48 H      0.277073    1.249732   20.080372    ( 0.0000,  0.0000,  0.0000)
  49 H      7.187270    2.117828   19.041675    ( 0.0000,  0.0000,  0.0000)
  50 H      5.826774    2.166603   20.794521    ( 0.0000,  0.0000,  0.0000)
  51 H      2.897679    4.073951   19.510191    ( 0.0000,  0.0000,  0.0000)
  52 H      3.925223    3.600511   18.177185    ( 0.0000,  0.0000,  0.0000)
  53 H      0.758381    3.561155   20.052642    ( 0.0000,  0.0000,  0.0000)
  54 H      0.963965    4.735762   19.037803    ( 0.0000,  0.0000,  0.0000)
  55 H      4.474746    1.324047   20.712546    ( 0.0000,  0.0000,  0.0000)
  56 H      4.312203    3.145030   19.959162    ( 0.0000,  0.0000,  0.0000)
  57 H      0.418891    5.840831   20.832300    ( 0.0000,  0.0000,  0.0000)
  58 H      6.685667    6.539565   20.950463    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814728    8.688659   20.053275    ( 0.0000,  0.0000,  0.0000)
  60 H      4.006856    8.763213   19.022416    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611026    7.872071   20.420637    ( 0.0000,  0.0000,  0.0000)
  62 H      0.975091    8.495569   18.983073    ( 0.0000,  0.0000,  0.0000)
  63 H      4.661676    5.597819   20.238756    ( 0.0000,  0.0000,  0.0000)
  64 H      4.516568    7.141211   20.527350    ( 0.0000,  0.0000,  0.0000)
  65 O      7.469092    2.132133   19.996985    ( 0.0000,  0.0000,  0.0000)
  66 O      3.883873    3.905196   19.233322    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097194    8.689874   19.950707    ( 0.0000,  0.0000,  0.0000)
  68 O      4.827050    2.256146   20.900640    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.029430    6.696511   21.067877    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833265    8.715737   20.000371    ( 0.0000,  0.0000,  0.0000)
  71 O      1.282358    4.427829   19.930931    ( 0.0000,  0.0000,  0.0000)
  72 O      4.987735    6.312608   20.836468    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:08:27  -6.64   +inf  -266.533751    2             
iter:   2  09:09:30  -6.46  -4.23  -266.533809    2             
iter:   3  09:10:33  -7.37  -4.30  -266.533696    2             
iter:   4  09:11:36  -8.20  -5.16  -266.533692    2             

Converged after 4 iterations.

Dipole moment: (35.891685, 25.009709, -0.112338) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.486218
Potential:     +465.175454
External:        +0.000000
XC:            -121.889514
Entropy (-ST):   -0.550634
Local:          +10.941903
--------------------------
Free energy:   -266.809009
Extrapolated:  -266.533692

Fermi level: -2.41178

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.65507    0.22982
  0   295     -2.62202    0.22278
  0   296     -2.59260    0.21478
  0   297     -2.44978    0.14846

  1   294     -2.72012    0.23905
  1   295     -2.69121    0.23559
  1   296     -2.65192    0.22923
  1   297     -2.53113    0.19184



Forces in eV/Ang:
  0 Cu    0.00035    0.00180    0.04186
  1 Cu    0.00160   -0.00078    0.04742
  2 Cu   -0.00063   -0.00116    0.04091
  3 Cu    0.00248    0.00095    0.04547
  4 Cu    0.00477    0.00592   -0.00619
  5 Cu    0.00317    0.02451   -0.01494
  6 Cu   -0.00430    0.00024   -0.01568
  7 Cu    0.00076    0.02077    0.00113
  8 Cu   -0.01592   -0.00863   -0.01035
  9 Cu   -0.00811   -0.00567   -0.01220
 10 Cu   -0.00258   -0.00420   -0.00755
 11 Cu    0.00316   -0.00387   -0.00695
 12 Cu   -0.01639   -0.01668    0.01305
 13 Cu    0.04293   -0.05992   -0.13366
 14 Cu   -0.01100    0.05035   -0.20463
 15 Cu   -0.00367   -0.01257   -0.05125
 16 Cu    0.00037    0.00192    0.04431
 17 Cu    0.00230    0.00090    0.03776
 18 Cu   -0.00009    0.00161    0.04237
 19 Cu    0.00086    0.00075    0.04126
 20 Cu   -0.00276    0.00355   -0.01905
 21 Cu   -0.00208    0.01494   -0.00702
 22 Cu   -0.00711    0.01816   -0.02416
 23 Cu   -0.00094    0.02850   -0.04189
 24 Cu    0.00056    0.00113    0.00563
 25 Cu    0.00400   -0.00024   -0.00145
 26 Cu   -0.00118   -0.00269    0.00627
 27 Cu    0.00027   -0.01360    0.01296
 28 Cu    0.00706   -0.01402    0.01738
 29 Cu   -0.00434   -0.00869    0.01050
 30 Cu    0.00184    0.00166    0.04487
 31 Cu   -0.00281   -0.00110    0.04060
 32 Cu   -0.00696    0.02808    0.01809
 33 Cu   -0.00249    0.00788   -0.03815
 34 Cu    0.02080   -0.01258   -0.02357
 35 Cu    0.00423   -0.00001    0.00016
 36 Cu    0.01545   -0.01164    0.02567
 37 Cu   -0.00233    0.00106    0.02470
 38 Cu    0.00146    0.00541    0.04220
 39 Cu   -0.00190    0.00014    0.04432
 40 Cu   -0.00604    0.01642   -0.02993
 41 Cu    0.00631   -0.00034   -0.01804
 42 Cu    0.00852    0.01563   -0.02513
 43 Cu   -0.00392   -0.00104    0.00120
 44 Cu   -0.00025    0.00006    0.00695
 45 Cu   -0.00064    0.00869    0.02686
 46 Cu    0.00054   -0.00030    0.01818
 47 Cu   -0.00352   -0.00459    0.01615
 48 H    -0.01652   -0.00041    0.00511
 49 H     0.03914    0.01879   -0.01331
 50 H    -0.02916    0.09787   -0.16877
 51 H    -0.07998   -0.07177   -0.20130
 52 H    -0.11038    0.24497    1.21701
 53 H     0.05193   -0.01001   -0.01942
 54 H     0.04745   -0.00654   -0.02555
 55 H    -0.07821    0.07062   -0.16596
 56 H     0.14660   -0.34442   -0.03552
 57 H     0.00958   -0.02572   -0.01546
 58 H     0.01829   -0.01584   -0.00687
 59 H     0.00385    0.00052    0.00023
 60 H     0.01068   -0.00156    0.00659
 61 H     0.02197    0.02983   -0.02180
 62 H     0.01163    0.02108   -0.01287
 63 H     0.06072    0.09100   -0.04316
 64 H    -0.00114    0.04273   -0.01599
 65 O    -0.04219    0.00704    0.00773
 66 O    -0.07111   -0.31695   -0.32627
 67 O     0.00488    0.01032   -0.00143
 68 O    -0.08698    0.17939   -0.40298
 69 O    -0.01067   -0.03178    0.02503
 70 O     0.01758    0.04407    0.01264
 71 O     0.12167   -0.04852   -0.04677
 72 O    -0.03952   -0.00250    0.03604

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH   H  H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168720    1.503071   14.202004    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446923    3.719664   14.193232    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734735    1.502093   14.207464    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020325    3.718391   14.200828    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307542    4.476360   16.300892    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.001265    2.270429   16.371410    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730486    4.467607   16.295006    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.448516    2.257145   16.328739    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732710    5.941527   14.203944    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019267    8.175346   14.194474    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302550    5.946233   14.201070    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584747    8.178529   14.194612    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590127    6.708604   16.294848    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296544    8.940659   16.303202    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017454    6.707762   16.288461    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.290755    1.502863   14.212025    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585565    3.720105   14.191502    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.154960    4.478641   16.279355    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583762    2.250665   16.294053    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163527    5.949662   14.191800    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448100    8.175130   14.189286    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730428    8.927810   16.284565    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443214    6.703185   16.290275    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161534    8.932387   16.282570    ( 0.0000,  0.0000,  0.0000)
  48 H      0.277136    1.249678   20.080375    ( 0.0000,  0.0000,  0.0000)
  49 H      7.187279    2.117857   19.041796    ( 0.0000,  0.0000,  0.0000)
  50 H      5.826926    2.166470   20.794437    ( 0.0000,  0.0000,  0.0000)
  51 H      2.897974    4.073748   19.510180    ( 0.0000,  0.0000,  0.0000)
  52 H      3.925460    3.600365   18.177068    ( 0.0000,  0.0000,  0.0000)
  53 H      0.758440    3.561188   20.052756    ( 0.0000,  0.0000,  0.0000)
  54 H      0.964013    4.735799   19.037945    ( 0.0000,  0.0000,  0.0000)
  55 H      4.474860    1.323930   20.712462    ( 0.0000,  0.0000,  0.0000)
  56 H      4.312337    3.144956   19.959206    ( 0.0000,  0.0000,  0.0000)
  57 H      0.418954    5.840748   20.832290    ( 0.0000,  0.0000,  0.0000)
  58 H      6.685705    6.539553   20.950399    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814715    8.688575   20.053330    ( 0.0000,  0.0000,  0.0000)
  60 H      4.006898    8.763227   19.022547    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611005    7.872014   20.420665    ( 0.0000,  0.0000,  0.0000)
  62 H      0.975091    8.495528   18.983092    ( 0.0000,  0.0000,  0.0000)
  63 H      4.661738    5.597766   20.238828    ( 0.0000,  0.0000,  0.0000)
  64 H      4.516606    7.141177   20.527312    ( 0.0000,  0.0000,  0.0000)
  65 O      7.469166    2.132154   19.996984    ( 0.0000,  0.0000,  0.0000)
  66 O      3.884144    3.905014   19.233323    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097172    8.689807   19.950709    ( 0.0000,  0.0000,  0.0000)
  68 O      4.827253    2.255948   20.900901    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.029460    6.696454   21.067919    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833287    8.715704   20.000407    ( 0.0000,  0.0000,  0.0000)
  71 O      1.282651    4.427694   19.930913    ( 0.0000,  0.0000,  0.0000)
  72 O      4.987709    6.312382   20.836483    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:14:29  -6.90   +inf  -266.533454    2             
iter:   2  09:15:32  -7.35  -4.62  -266.533410    2             
iter:   3  09:16:36  -8.23  -4.69  -266.533416    2             

Converged after 3 iterations.

Dipole moment: (35.897049, 25.006013, -0.112699) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.505342
Potential:     +465.193163
External:        +0.000000
XC:            -121.888511
Entropy (-ST):   -0.550622
Local:          +10.942584
--------------------------
Free energy:   -266.808727
Extrapolated:  -266.533416

Fermi level: -2.41193

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.65524    0.22983
  0   295     -2.62217    0.22278
  0   296     -2.59275    0.21478
  0   297     -2.44992    0.14846

  1   294     -2.72026    0.23905
  1   295     -2.69134    0.23559
  1   296     -2.65207    0.22923
  1   297     -2.53132    0.19186



Forces in eV/Ang:
  0 Cu    0.00046    0.00190    0.04253
  1 Cu    0.00156   -0.00082    0.04756
  2 Cu   -0.00052   -0.00100    0.04188
  3 Cu    0.00260    0.00091    0.04572
  4 Cu    0.00464    0.00512   -0.00643
  5 Cu    0.00295    0.02408   -0.01421
  6 Cu   -0.00379   -0.00028   -0.01568
  7 Cu    0.00085    0.02020    0.00160
  8 Cu   -0.01566   -0.00956   -0.01103
  9 Cu   -0.00847   -0.00564   -0.01137
 10 Cu   -0.00299   -0.00524   -0.00767
 11 Cu    0.00324   -0.00366   -0.00642
 12 Cu   -0.01636   -0.01497    0.01285
 13 Cu    0.04196   -0.06005   -0.13463
 14 Cu   -0.01185    0.05181   -0.20394
 15 Cu   -0.00323   -0.01239   -0.05165
 16 Cu    0.00031    0.00186    0.04446
 17 Cu    0.00213    0.00081    0.03852
 18 Cu   -0.00000    0.00155    0.04204
 19 Cu    0.00083    0.00078    0.04170
 20 Cu   -0.00259    0.00396   -0.01824
 21 Cu   -0.00160    0.01561   -0.00707
 22 Cu   -0.00717    0.01858   -0.02372
 23 Cu   -0.00110    0.02938   -0.04079
 24 Cu    0.00050    0.00094    0.00550
 25 Cu    0.00439    0.00073   -0.00124
 26 Cu   -0.00093   -0.00286    0.00586
 27 Cu    0.00087   -0.01392    0.01262
 28 Cu    0.00696   -0.01563    0.01602
 29 Cu   -0.00488   -0.00885    0.01044
 30 Cu    0.00161    0.00172    0.04575
 31 Cu   -0.00288   -0.00102    0.04118
 32 Cu   -0.00686    0.02771    0.01891
 33 Cu   -0.00288    0.00725   -0.03796
 34 Cu    0.02100   -0.01355   -0.02462
 35 Cu    0.00455    0.00038   -0.00029
 36 Cu    0.01629   -0.01010    0.02598
 37 Cu   -0.00147    0.00118    0.02333
 38 Cu    0.00143    0.00528    0.04237
 39 Cu   -0.00170    0.00015    0.04473
 40 Cu   -0.00628    0.01693   -0.02899
 41 Cu    0.00636    0.00039   -0.01747
 42 Cu    0.00810    0.01618   -0.02506
 43 Cu   -0.00414   -0.00014    0.00181
 44 Cu   -0.00038    0.00005    0.00712
 45 Cu   -0.00123    0.00744    0.02592
 46 Cu    0.00056   -0.00054    0.01846
 47 Cu   -0.00269   -0.00594    0.01507
 48 H    -0.01675    0.00011    0.00484
 49 H     0.03794    0.01893   -0.01761
 50 H    -0.02939    0.09728   -0.16804
 51 H    -0.08061   -0.07167   -0.20113
 52 H    -0.10980    0.24476    1.21748
 53 H     0.05292   -0.00989   -0.01952
 54 H     0.04814   -0.00654   -0.02554
 55 H    -0.07685    0.07193   -0.16481
 56 H     0.14745   -0.34497   -0.03499
 57 H     0.00774   -0.02271   -0.01445
 58 H     0.01725   -0.01652   -0.00686
 59 H     0.00438    0.00040    0.00003
 60 H     0.01134   -0.00149    0.00268
 61 H     0.02183    0.02951   -0.02180
 62 H     0.01151    0.02055   -0.01362
 63 H     0.05822    0.08473   -0.04788
 64 H     0.00110    0.03771   -0.01466
 65 O    -0.04176    0.00608    0.00678
 66 O    -0.07236   -0.31630   -0.32555
 67 O     0.00573    0.01156   -0.00091
 68 O    -0.08750    0.17969   -0.40367
 69 O    -0.01014   -0.03062    0.02437
 70 O     0.01671    0.04245    0.01298
 71 O     0.12131   -0.04816   -0.04605
 72 O    -0.04018    0.00178    0.03691

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH   H  H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168699    1.503077   14.202007    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446919    3.719666   14.193203    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734723    1.502098   14.207469    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020309    3.718389   14.200788    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307475    4.476339   16.300918    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.001190    2.270516   16.371490    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730484    4.467559   16.295016    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.448492    2.257182   16.328697    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732703    5.941535   14.203933    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019259    8.175355   14.194480    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302537    5.946213   14.201086    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584731    8.178513   14.194606    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590102    6.708594   16.294833    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296497    8.940692   16.303206    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017420    6.707738   16.288456    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.290734    1.502871   14.212039    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585551    3.720097   14.191534    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.154958    4.478623   16.279330    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583713    2.250686   16.294074    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163524    5.949648   14.191809    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448087    8.175145   14.189288    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730407    8.927858   16.284581    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443214    6.703156   16.290256    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161511    8.932401   16.282546    ( 0.0000,  0.0000,  0.0000)
  48 H      0.277215    1.249611   20.080379    ( 0.0000,  0.0000,  0.0000)
  49 H      7.187292    2.117894   19.041942    ( 0.0000,  0.0000,  0.0000)
  50 H      5.827111    2.166300   20.794340    ( 0.0000,  0.0000,  0.0000)
  51 H      2.898331    4.073502   19.510170    ( 0.0000,  0.0000,  0.0000)
  52 H      3.925757    3.600190   18.176926    ( 0.0000,  0.0000,  0.0000)
  53 H      0.758523    3.561228   20.052895    ( 0.0000,  0.0000,  0.0000)
  54 H      0.964078    4.735845   19.038116    ( 0.0000,  0.0000,  0.0000)
  55 H      4.475007    1.323783   20.712367    ( 0.0000,  0.0000,  0.0000)
  56 H      4.312509    3.144865   19.959260    ( 0.0000,  0.0000,  0.0000)
  57 H      0.419032    5.840639   20.832278    ( 0.0000,  0.0000,  0.0000)
  58 H      6.685757    6.539532   20.950324    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814699    8.688471   20.053397    ( 0.0000,  0.0000,  0.0000)
  60 H      4.006950    8.763244   19.022700    ( 0.0000,  0.0000,  0.0000)
  61 H      0.610979    7.871942   20.420697    ( 0.0000,  0.0000,  0.0000)
  62 H      0.975090    8.495474   18.983114    ( 0.0000,  0.0000,  0.0000)
  63 H      4.661813    5.597694   20.238913    ( 0.0000,  0.0000,  0.0000)
  64 H      4.516651    7.141129   20.527264    ( 0.0000,  0.0000,  0.0000)
  65 O      7.469242    2.132190   19.996952    ( 0.0000,  0.0000,  0.0000)
  66 O      3.884467    3.904791   19.233338    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097147    8.689725   19.950710    ( 0.0000,  0.0000,  0.0000)
  68 O      4.827509    2.255710   20.901212    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.029528    6.696407   21.067969    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833325    8.715658   20.000434    ( 0.0000,  0.0000,  0.0000)
  71 O      1.283007    4.427531   19.930894    ( 0.0000,  0.0000,  0.0000)
  72 O      4.987681    6.312060   20.836487    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:20:23  -6.53   +inf  -266.533048    2             
iter:   2  09:21:26  -7.55  -4.58  -266.533058    2             
iter:   3  09:22:29  -7.81  -4.79  -266.533050    2             

Converged after 3 iterations.

Dipole moment: (35.904425, 25.003182, -0.112506) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.438988
Potential:     +465.134182
External:        +0.000000
XC:            -121.895940
Entropy (-ST):   -0.550648
Local:          +10.943020
--------------------------
Free energy:   -266.808374
Extrapolated:  -266.533050

Fermi level: -2.41221

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.65555    0.22984
  0   295     -2.62244    0.22278
  0   296     -2.59300    0.21478
  0   297     -2.45020    0.14847

  1   294     -2.72057    0.23905
  1   295     -2.69164    0.23559
  1   296     -2.65234    0.22923
  1   297     -2.53145    0.19180



Forces in eV/Ang:
  0 Cu    0.00027    0.00176    0.04117
  1 Cu    0.00161   -0.00057    0.04701
  2 Cu   -0.00066   -0.00123    0.04000
  3 Cu    0.00243    0.00116    0.04495
  4 Cu    0.00486    0.00639   -0.00679
  5 Cu    0.00330    0.02491   -0.01581
  6 Cu   -0.00442    0.00062   -0.01615
  7 Cu    0.00073    0.02124    0.00045
  8 Cu   -0.01617   -0.00802   -0.01055
  9 Cu   -0.00814   -0.00571   -0.01326
 10 Cu   -0.00217   -0.00371   -0.00823
 11 Cu    0.00348   -0.00413   -0.00762
 12 Cu   -0.01543   -0.01734    0.01223
 13 Cu    0.04421   -0.06113   -0.13443
 14 Cu   -0.01104    0.05018   -0.20540
 15 Cu   -0.00409   -0.01312   -0.05113
 16 Cu    0.00040    0.00191    0.04394
 17 Cu    0.00240    0.00074    0.03704
 18 Cu   -0.00015    0.00158    0.04213
 19 Cu    0.00085    0.00053    0.04066
 20 Cu   -0.00296    0.00318   -0.01996
 21 Cu   -0.00226    0.01447   -0.00777
 22 Cu   -0.00711    0.01768   -0.02485
 23 Cu   -0.00081    0.02788   -0.04308
 24 Cu    0.00064    0.00124    0.00520
 25 Cu    0.00391   -0.00064   -0.00255
 26 Cu   -0.00140   -0.00225    0.00606
 27 Cu    0.00008   -0.01325    0.01245
 28 Cu    0.00742   -0.01340    0.01716
 29 Cu   -0.00379   -0.00796    0.00979
 30 Cu    0.00194    0.00165    0.04404
 31 Cu   -0.00276   -0.00094    0.03996
 32 Cu   -0.00712    0.02850    0.01732
 33 Cu   -0.00249    0.00839   -0.03883
 34 Cu    0.02078   -0.01201   -0.02366
 35 Cu    0.00400   -0.00023   -0.00073
 36 Cu    0.01455   -0.01227    0.02516
 37 Cu   -0.00250    0.00065    0.02459
 38 Cu    0.00149    0.00543    0.04179
 39 Cu   -0.00199   -0.00007    0.04374
 40 Cu   -0.00588    0.01600   -0.03104
 41 Cu    0.00631   -0.00071   -0.01899
 42 Cu    0.00868    0.01524   -0.02600
 43 Cu   -0.00396   -0.00141   -0.00012
 44 Cu   -0.00004   -0.00001    0.00633
 45 Cu   -0.00026    0.00882    0.02640
 46 Cu    0.00029    0.00038    0.01747
 47 Cu   -0.00402   -0.00391    0.01613
 48 H    -0.01913    0.00429    0.00414
 49 H     0.03691    0.01898   -0.02188
 50 H    -0.02594    0.09620   -0.16786
 51 H    -0.08084   -0.07182   -0.20111
 52 H    -0.10912    0.24439    1.21914
 53 H     0.05276   -0.01169   -0.01964
 54 H     0.04835   -0.00667   -0.02645
 55 H    -0.07617    0.07082   -0.16407
 56 H     0.14770   -0.34449   -0.03594
 57 H     0.00543   -0.01926   -0.01319
 58 H     0.01241   -0.01792   -0.00721
 59 H     0.00737    0.00058   -0.00023
 60 H     0.01204   -0.00127   -0.00106
 61 H     0.02181    0.02993   -0.02211
 62 H     0.01119    0.02033   -0.01492
 63 H     0.05456    0.07634   -0.05465
 64 H     0.00474    0.03059   -0.01219
 65 O    -0.04007    0.00607    0.01346
 66 O    -0.07225   -0.31872   -0.32342
 67 O     0.00568    0.01044    0.00055
 68 O    -0.08771    0.17628   -0.40392
 69 O    -0.00600   -0.03534    0.02304
 70 O     0.01618    0.04258    0.01932
 71 O     0.11896   -0.04632   -0.04482
 72 O    -0.03848    0.01620    0.04151

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH   H  H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168673    1.503089   14.202011    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446915    3.719669   14.193163    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734710    1.502109   14.207472    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020288    3.718387   14.200737    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307398    4.476309   16.300946    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.001107    2.270615   16.371585    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730482    4.467500   16.295026    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.448460    2.257222   16.328646    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732695    5.941539   14.203913    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019249    8.175367   14.194486    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302519    5.946186   14.201100    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584711    8.178497   14.194598    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590070    6.708585   16.294812    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296441    8.940737   16.303213    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017382    6.707713   16.288446    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.290707    1.502884   14.212059    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585532    3.720086   14.191568    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.154949    4.478598   16.279297    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583652    2.250708   16.294103    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163521    5.949629   14.191813    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448072    8.175164   14.189288    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730384    8.927917   16.284599    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443213    6.703125   16.290227    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161478    8.932422   16.282520    ( 0.0000,  0.0000,  0.0000)
  48 H      0.277303    1.249545   20.080381    ( 0.0000,  0.0000,  0.0000)
  49 H      7.187305    2.117942   19.042102    ( 0.0000,  0.0000,  0.0000)
  50 H      5.827350    2.166079   20.794227    ( 0.0000,  0.0000,  0.0000)
  51 H      2.898765    4.073200   19.510162    ( 0.0000,  0.0000,  0.0000)
  52 H      3.926135    3.599978   18.176758    ( 0.0000,  0.0000,  0.0000)
  53 H      0.758638    3.561268   20.053063    ( 0.0000,  0.0000,  0.0000)
  54 H      0.964168    4.735902   19.038317    ( 0.0000,  0.0000,  0.0000)
  55 H      4.475198    1.323593   20.712258    ( 0.0000,  0.0000,  0.0000)
  56 H      4.312727    3.144755   19.959324    ( 0.0000,  0.0000,  0.0000)
  57 H      0.419121    5.840509   20.832270    ( 0.0000,  0.0000,  0.0000)
  58 H      6.685807    6.539496   20.950234    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814694    8.688343   20.053479    ( 0.0000,  0.0000,  0.0000)
  60 H      4.007018    8.763264   19.022861    ( 0.0000,  0.0000,  0.0000)
  61 H      0.610950    7.871853   20.420733    ( 0.0000,  0.0000,  0.0000)
  62 H      0.975086    8.495403   18.983134    ( 0.0000,  0.0000,  0.0000)
  63 H      4.661890    5.597562   20.238985    ( 0.0000,  0.0000,  0.0000)
  64 H      4.516723    7.141032   20.527216    ( 0.0000,  0.0000,  0.0000)
  65 O      7.469327    2.132245   19.996910    ( 0.0000,  0.0000,  0.0000)
  66 O      3.884857    3.904511   19.233379    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097118    8.689620   19.950715    ( 0.0000,  0.0000,  0.0000)
  68 O      4.827828    2.255407   20.901583    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.029625    6.696350   21.068023    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833378    8.715597   20.000477    ( 0.0000,  0.0000,  0.0000)
  71 O      1.283436    4.427339   19.930878    ( 0.0000,  0.0000,  0.0000)
  72 O      4.987658    6.311683   20.836498    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:26:25  -5.55   +inf  -266.534466    2             
iter:   2  09:27:28  -5.24  -3.63  -266.533570    2             
iter:   3  09:28:32  -6.18  -3.70  -266.532622    2             
iter:   4  09:29:35  -7.09  -4.75  -266.532607    2             
iter:   5  09:30:38  -7.61  -4.89  -266.532598    2             

Converged after 5 iterations.

Dipole moment: (35.916164, 24.998045, -0.113004) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.466928
Potential:     +465.160927
External:        +0.000000
XC:            -121.893701
Entropy (-ST):   -0.550639
Local:          +10.942423
--------------------------
Free energy:   -266.807918
Extrapolated:  -266.532598

Fermi level: -2.41248

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.65586    0.22984
  0   295     -2.62272    0.22278
  0   296     -2.59327    0.21478
  0   297     -2.45046    0.14845

  1   294     -2.72086    0.23905
  1   295     -2.69190    0.23559
  1   296     -2.65263    0.22923
  1   297     -2.53177    0.19181



Forces in eV/Ang:
  0 Cu    0.00046    0.00218    0.04197
  1 Cu    0.00173   -0.00029    0.04697
  2 Cu   -0.00066   -0.00074    0.04113
  3 Cu    0.00240    0.00147    0.04497
  4 Cu    0.00477    0.00536   -0.00780
  5 Cu    0.00293    0.02444   -0.01522
  6 Cu   -0.00353   -0.00002   -0.01671
  7 Cu    0.00109    0.02061    0.00085
  8 Cu   -0.01636   -0.00957   -0.01138
  9 Cu   -0.00913   -0.00543   -0.01260
 10 Cu   -0.00254   -0.00566   -0.00874
 11 Cu    0.00406   -0.00377   -0.00764
 12 Cu   -0.01478   -0.01448    0.01229
 13 Cu    0.04331   -0.06167   -0.13519
 14 Cu   -0.01234    0.05273   -0.20378
 15 Cu   -0.00435   -0.01340   -0.05128
 16 Cu    0.00053    0.00156    0.04381
 17 Cu    0.00215    0.00023    0.03786
 18 Cu   -0.00000    0.00123    0.04139
 19 Cu    0.00100    0.00025    0.04107
 20 Cu   -0.00265    0.00372   -0.01894
 21 Cu   -0.00135    0.01518   -0.00830
 22 Cu   -0.00722    0.01796   -0.02468
 23 Cu   -0.00107    0.02968   -0.04154
 24 Cu    0.00074    0.00092    0.00544
 25 Cu    0.00471    0.00099   -0.00199
 26 Cu   -0.00116   -0.00266    0.00612
 27 Cu    0.00095   -0.01315    0.01291
 28 Cu    0.00752   -0.01612    0.01595
 29 Cu   -0.00438   -0.00752    0.01037
 30 Cu    0.00175    0.00203    0.04519
 31 Cu   -0.00285   -0.00044    0.04047
 32 Cu   -0.00716    0.02823    0.01818
 33 Cu   -0.00332    0.00771   -0.03920
 34 Cu    0.02130   -0.01367   -0.02494
 35 Cu    0.00437    0.00031   -0.00137
 36 Cu    0.01512   -0.00956    0.02602
 37 Cu   -0.00140    0.00041    0.02284
 38 Cu    0.00121    0.00497    0.04167
 39 Cu   -0.00187   -0.00038    0.04411
 40 Cu   -0.00638    0.01661   -0.02984
 41 Cu    0.00646    0.00027   -0.01825
 42 Cu    0.00787    0.01575   -0.02636
 43 Cu   -0.00454    0.00007    0.00107
 44 Cu   -0.00043   -0.00027    0.00709
 45 Cu   -0.00119    0.00628    0.02573
 46 Cu   -0.00005    0.00063    0.01865
 47 Cu   -0.00325   -0.00644    0.01550
 48 H    -0.02017    0.00609    0.00393
 49 H     0.03493    0.01868   -0.03014
 50 H    -0.02644    0.09583   -0.16653
 51 H    -0.08309   -0.07094   -0.20086
 52 H    -0.10903    0.24464    1.22073
 53 H     0.05378   -0.01141   -0.02018
 54 H     0.04917   -0.00692   -0.02652
 55 H    -0.07488    0.07328   -0.16201
 56 H     0.14871   -0.34582   -0.03473
 57 H     0.00189   -0.01263   -0.01123
 58 H     0.00898   -0.01932   -0.00733
 59 H     0.00867    0.00075   -0.00051
 60 H     0.01241   -0.00140   -0.00674
 61 H     0.02157    0.02946   -0.02203
 62 H     0.01105    0.01974   -0.01587
 63 H     0.05035    0.06841   -0.06200
 64 H     0.00822    0.02357   -0.00941
 65 O    -0.03397   -0.00052    0.02235
 66 O    -0.07197   -0.31640   -0.32957
 67 O     0.00674    0.01264    0.00253
 68 O    -0.09174    0.17776   -0.40654
 69 O     0.00581   -0.04056    0.02109
 70 O     0.01022    0.04080    0.02517
 71 O     0.11753   -0.04519   -0.04351
 72 O    -0.04001    0.04035    0.04719

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH   H  H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168639    1.503100   14.202013    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446907    3.719674   14.193113    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734696    1.502116   14.207470    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020266    3.718384   14.200672    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307315    4.476284   16.300976    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.001011    2.270724   16.371697    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730473    4.467439   16.295049    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.448414    2.257264   16.328584    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732684    5.941546   14.203892    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019236    8.175380   14.194492    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302500    5.946158   14.201113    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584685    8.178477   14.194589    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590034    6.708575   16.294788    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296376    8.940781   16.303218    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017336    6.707689   16.288433    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.290676    1.502894   14.212077    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585510    3.720075   14.191602    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.154933    4.478578   16.279256    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583582    2.250731   16.294131    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163515    5.949611   14.191817    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448053    8.175183   14.189289    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730354    8.927975   16.284617    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443208    6.703093   16.290195    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161439    8.932437   16.282487    ( 0.0000,  0.0000,  0.0000)
  48 H      0.277398    1.249491   20.080381    ( 0.0000,  0.0000,  0.0000)
  49 H      7.187309    2.118000   19.042235    ( 0.0000,  0.0000,  0.0000)
  50 H      5.827652    2.165795   20.794103    ( 0.0000,  0.0000,  0.0000)
  51 H      2.899281    4.072841   19.510160    ( 0.0000,  0.0000,  0.0000)
  52 H      3.926611    3.599727   18.176550    ( 0.0000,  0.0000,  0.0000)
  53 H      0.758796    3.561310   20.053263    ( 0.0000,  0.0000,  0.0000)
  54 H      0.964290    4.735970   19.038553    ( 0.0000,  0.0000,  0.0000)
  55 H      4.475448    1.323366   20.712145    ( 0.0000,  0.0000,  0.0000)
  56 H      4.313003    3.144622   19.959405    ( 0.0000,  0.0000,  0.0000)
  57 H      0.419205    5.840389   20.832277    ( 0.0000,  0.0000,  0.0000)
  58 H      6.685837    6.539432   20.950128    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814709    8.688187   20.053575    ( 0.0000,  0.0000,  0.0000)
  60 H      4.007106    8.763289   19.023002    ( 0.0000,  0.0000,  0.0000)
  61 H      0.610913    7.871741   20.420774    ( 0.0000,  0.0000,  0.0000)
  62 H      0.975077    8.495306   18.983147    ( 0.0000,  0.0000,  0.0000)
  63 H      4.661944    5.597315   20.239001    ( 0.0000,  0.0000,  0.0000)
  64 H      4.516844    7.140840   20.527183    ( 0.0000,  0.0000,  0.0000)
  65 O      7.469455    2.132287   19.996905    ( 0.0000,  0.0000,  0.0000)
  66 O      3.885328    3.904180   19.233423    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097088    8.689498   19.950736    ( 0.0000,  0.0000,  0.0000)
  68 O      4.828202    2.255034   20.902012    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.029695    6.696256   21.068069    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833417    8.715507   20.000573    ( 0.0000,  0.0000,  0.0000)
  71 O      1.283946    4.427117   19.930871    ( 0.0000,  0.0000,  0.0000)
  72 O      4.987633    6.311369   20.836547    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:32:29  -5.67   +inf  -266.533202    2             
iter:   2  09:33:32  -5.47  -3.75  -266.532577    2             
iter:   3  09:34:35  -6.39  -3.82  -266.532057    2             
iter:   4  09:35:38  -6.87  -4.76  -266.532045    2             
iter:   5  09:36:41  -7.88  -5.06  -266.532040    2             

Converged after 5 iterations.

Dipole moment: (35.926388, 24.994300, -0.113595) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.484373
Potential:     +465.176987
External:        +0.000000
XC:            -121.890791
Entropy (-ST):   -0.550634
Local:          +10.941455
--------------------------
Free energy:   -266.807357
Extrapolated:  -266.532040

Fermi level: -2.41285

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.65627    0.22985
  0   295     -2.62307    0.22278
  0   296     -2.59362    0.21477
  0   297     -2.45083    0.14845

  1   294     -2.72124    0.23906
  1   295     -2.69225    0.23559
  1   296     -2.65299    0.22923
  1   297     -2.53215    0.19182



Forces in eV/Ang:
  0 Cu    0.00038    0.00203    0.04189
  1 Cu    0.00169   -0.00054    0.04722
  2 Cu   -0.00067   -0.00093    0.04095
  3 Cu    0.00242    0.00120    0.04524
  4 Cu    0.00477    0.00562   -0.00727
  5 Cu    0.00305    0.02457   -0.01518
  6 Cu   -0.00386    0.00011   -0.01625
  7 Cu    0.00090    0.02078    0.00095
  8 Cu   -0.01611   -0.00914   -0.01105
  9 Cu   -0.00872   -0.00546   -0.01253
 10 Cu   -0.00247   -0.00503   -0.00853
 11 Cu    0.00379   -0.00381   -0.00714
 12 Cu   -0.01471   -0.01514    0.01232
 13 Cu    0.04394   -0.06221   -0.13505
 14 Cu   -0.01210    0.05249   -0.20432
 15 Cu   -0.00424   -0.01361   -0.05074
 16 Cu    0.00046    0.00168    0.04412
 17 Cu    0.00225    0.00059    0.03779
 18 Cu   -0.00006    0.00136    0.04198
 19 Cu    0.00094    0.00050    0.04116
 20 Cu   -0.00282    0.00355   -0.01899
 21 Cu   -0.00176    0.01503   -0.00787
 22 Cu   -0.00717    0.01792   -0.02431
 23 Cu   -0.00103    0.02897   -0.04180
 24 Cu    0.00058    0.00083    0.00541
 25 Cu    0.00442    0.00062   -0.00212
 26 Cu   -0.00114   -0.00245    0.00620
 27 Cu    0.00070   -0.01311    0.01293
 28 Cu    0.00760   -0.01546    0.01661
 29 Cu   -0.00412   -0.00744    0.01033
 30 Cu    0.00183    0.00189    0.04497
 31 Cu   -0.00284   -0.00079    0.04052
 32 Cu   -0.00715    0.02825    0.01812
 33 Cu   -0.00302    0.00787   -0.03878
 34 Cu    0.02111   -0.01319   -0.02451
 35 Cu    0.00429    0.00028   -0.00130
 36 Cu    0.01482   -0.01024    0.02605
 37 Cu   -0.00163    0.00033    0.02355
 38 Cu    0.00134    0.00516    0.04198
 39 Cu   -0.00192   -0.00011    0.04423
 40 Cu   -0.00616    0.01642   -0.02992
 41 Cu    0.00636   -0.00001   -0.01821
 42 Cu    0.00821    0.01568   -0.02597
 43 Cu   -0.00428   -0.00021    0.00072
 44 Cu   -0.00023   -0.00036    0.00691
 45 Cu   -0.00089    0.00679    0.02605
 46 Cu    0.00002    0.00082    0.01839
 47 Cu   -0.00346   -0.00572    0.01603
 48 H    -0.02136    0.00845    0.00366
 49 H     0.03435    0.01861   -0.03355
 50 H    -0.02463    0.09453   -0.16566
 51 H    -0.08416   -0.07093   -0.20050
 52 H    -0.10819    0.24438    1.22240
 53 H     0.05444   -0.01257   -0.02038
 54 H     0.05007   -0.00726   -0.02659
 55 H    -0.07388    0.07254   -0.16059
 56 H     0.14922   -0.34606   -0.03495
 57 H    -0.00012   -0.00923   -0.00985
 58 H     0.00563   -0.02071   -0.00753
 59 H     0.01010    0.00074   -0.00048
 60 H     0.01235   -0.00150   -0.00769
 61 H     0.02152    0.02954   -0.02219
 62 H     0.01097    0.01951   -0.01570
 63 H     0.04924    0.06643   -0.06383
 64 H     0.00935    0.02107   -0.00826
 65 O    -0.03120   -0.00246    0.02836
 66 O    -0.07223   -0.31749   -0.32746
 67 O     0.00706    0.01229    0.00291
 68 O    -0.09219    0.17448   -0.40640
 69 O     0.01307   -0.04584    0.01956
 70 O     0.00858    0.04039    0.02846
 71 O     0.11637   -0.04371   -0.04307
 72 O    -0.03916    0.05272    0.05002

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH   H  H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168598    1.503111   14.202013    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446897    3.719682   14.193054    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734680    1.502123   14.207464    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020240    3.718382   14.200596    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307225    4.476261   16.301009    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.000904    2.270840   16.371827    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730459    4.467376   16.295085    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.448354    2.257307   16.328512    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732669    5.941553   14.203867    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019220    8.175393   14.194499    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302477    5.946130   14.201126    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584654    8.178455   14.194580    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589992    6.708567   16.294762    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296301    8.940827   16.303224    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017283    6.707668   16.288417    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.290637    1.502906   14.212097    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585483    3.720064   14.191635    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.154910    4.478560   16.279207    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583500    2.250754   16.294163    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163508    5.949593   14.191819    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448032    8.175203   14.189291    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730317    8.928034   16.284636    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443199    6.703061   16.290155    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161390    8.932450   16.282451    ( 0.0000,  0.0000,  0.0000)
  48 H      0.277491    1.249465   20.080376    ( 0.0000,  0.0000,  0.0000)
  49 H      7.187300    2.118068   19.042315    ( 0.0000,  0.0000,  0.0000)
  50 H      5.828031    2.165433   20.793971    ( 0.0000,  0.0000,  0.0000)
  51 H      2.899882    4.072420   19.510169    ( 0.0000,  0.0000,  0.0000)
  52 H      3.927201    3.599437   18.176301    ( 0.0000,  0.0000,  0.0000)
  53 H      0.759009    3.561349   20.053496    ( 0.0000,  0.0000,  0.0000)
  54 H      0.964457    4.736047   19.038825    ( 0.0000,  0.0000,  0.0000)
  55 H      4.475771    1.323093   20.712034    ( 0.0000,  0.0000,  0.0000)
  56 H      4.313348    3.144465   19.959504    ( 0.0000,  0.0000,  0.0000)
  57 H      0.419271    5.840297   20.832309    ( 0.0000,  0.0000,  0.0000)
  58 H      6.685823    6.539328   20.950003    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814754    8.688002   20.053687    ( 0.0000,  0.0000,  0.0000)
  60 H      4.007214    8.763317   19.023112    ( 0.0000,  0.0000,  0.0000)
  61 H      0.610867    7.871601   20.420821    ( 0.0000,  0.0000,  0.0000)
  62 H      0.975061    8.495179   18.983153    ( 0.0000,  0.0000,  0.0000)
  63 H      4.661968    5.596928   20.238942    ( 0.0000,  0.0000,  0.0000)
  64 H      4.517027    7.140527   20.527176    ( 0.0000,  0.0000,  0.0000)
  65 O      7.469650    2.132304   19.996977    ( 0.0000,  0.0000,  0.0000)
  66 O      3.885889    3.903792   19.233483    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097059    8.689353   19.950778    ( 0.0000,  0.0000,  0.0000)
  68 O      4.828629    2.254564   20.902502    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.029694    6.696086   21.068098    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833429    8.715384   20.000750    ( 0.0000,  0.0000,  0.0000)
  71 O      1.284544    4.426871   19.930874    ( 0.0000,  0.0000,  0.0000)
  72 O      4.987611    6.311205   20.836658    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:39:37  -5.85   +inf  -266.532056    2             
iter:   2  09:40:40  -5.71  -3.86  -266.531648    2             
iter:   3  09:41:43  -6.65  -3.92  -266.531372    2             
iter:   4  09:42:46  -7.10  -4.85  -266.531374    2             
iter:   5  09:43:49  -7.97  -5.03  -266.531372    2             

Converged after 5 iterations.

Dipole moment: (35.933606, 24.990657, -0.114443) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.506601
Potential:     +465.195989
External:        +0.000000
XC:            -121.885711
Entropy (-ST):   -0.550632
Local:          +10.940268
--------------------------
Free energy:   -266.806688
Extrapolated:  -266.531372

Fermi level: -2.41352

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.65697    0.22986
  0   295     -2.62371    0.22277
  0   296     -2.59426    0.21476
  0   297     -2.45148    0.14845

  1   294     -2.72193    0.23906
  1   295     -2.69292    0.23559
  1   296     -2.65366    0.22923
  1   297     -2.53280    0.19181



Forces in eV/Ang:
  0 Cu    0.00040    0.00208    0.04194
  1 Cu    0.00166   -0.00045    0.04716
  2 Cu   -0.00060   -0.00088    0.04103
  3 Cu    0.00246    0.00129    0.04517
  4 Cu    0.00474    0.00539   -0.00770
  5 Cu    0.00303    0.02458   -0.01524
  6 Cu   -0.00364   -0.00001   -0.01641
  7 Cu    0.00093    0.02074    0.00095
  8 Cu   -0.01618   -0.00928   -0.01117
  9 Cu   -0.00890   -0.00550   -0.01228
 10 Cu   -0.00240   -0.00527   -0.00855
 11 Cu    0.00398   -0.00389   -0.00680
 12 Cu   -0.01435   -0.01472    0.01267
 13 Cu    0.04404   -0.06272   -0.13485
 14 Cu   -0.01248    0.05300   -0.20319
 15 Cu   -0.00429   -0.01377   -0.04995
 16 Cu    0.00045    0.00165    0.04406
 17 Cu    0.00223    0.00044    0.03782
 18 Cu   -0.00005    0.00133    0.04173
 19 Cu    0.00090    0.00040    0.04112
 20 Cu   -0.00286    0.00359   -0.01896
 21 Cu   -0.00158    0.01515   -0.00825
 22 Cu   -0.00722    0.01783   -0.02441
 23 Cu   -0.00101    0.02912   -0.04143
 24 Cu    0.00054    0.00087    0.00546
 25 Cu    0.00453    0.00083   -0.00214
 26 Cu   -0.00117   -0.00227    0.00623
 27 Cu    0.00083   -0.01308    0.01350
 28 Cu    0.00763   -0.01575    0.01682
 29 Cu   -0.00423   -0.00720    0.01092
 30 Cu    0.00175    0.00193    0.04508
 31 Cu   -0.00284   -0.00066    0.04057
 32 Cu   -0.00722    0.02831    0.01824
 33 Cu   -0.00325    0.00780   -0.03899
 34 Cu    0.02114   -0.01333   -0.02465
 35 Cu    0.00427    0.00029   -0.00154
 36 Cu    0.01479   -0.00987    0.02687
 37 Cu   -0.00140    0.00021    0.02366
 38 Cu    0.00133    0.00510    0.04190
 39 Cu   -0.00186   -0.00022    0.04416
 40 Cu   -0.00620    0.01648   -0.02994
 41 Cu    0.00639    0.00019   -0.01830
 42 Cu    0.00805    0.01576   -0.02632
 43 Cu   -0.00442   -0.00003    0.00080
 44 Cu   -0.00017   -0.00036    0.00702
 45 Cu   -0.00099    0.00629    0.02643
 46 Cu   -0.00001    0.00099    0.01917
 47 Cu   -0.00332   -0.00598    0.01657
 48 H    -0.02081    0.00795    0.00401
 49 H     0.03544    0.01842   -0.03211
 50 H    -0.02502    0.09368   -0.16416
 51 H    -0.08590   -0.07053   -0.20035
 52 H    -0.10765    0.24446    1.22473
 53 H     0.05544   -0.01316   -0.02081
 54 H     0.05111   -0.00774   -0.02644
 55 H    -0.07366    0.07148   -0.15894
 56 H     0.15007   -0.34733   -0.03443
 57 H     0.00038   -0.00995   -0.00962
 58 H     0.00626   -0.02158   -0.00713
 59 H     0.00926    0.00088   -0.00025
 60 H     0.01111   -0.00191   -0.00420
 61 H     0.02174    0.02940   -0.02227
 62 H     0.01112    0.01950   -0.01418
 63 H     0.05225    0.07429   -0.05788
 64 H     0.00606    0.02643   -0.00968
 65 O    -0.02965   -0.00456    0.03054
 66 O    -0.07147   -0.31697   -0.33219
 67 O     0.00706    0.01253    0.00197
 68 O    -0.09294    0.17564   -0.40867
 69 O     0.01793   -0.04857    0.01851
 70 O     0.00749    0.04073    0.02621
 71 O     0.11413   -0.04241   -0.04291
 72 O    -0.03886    0.05058    0.04778

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH   H  H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168551    1.503121   14.202012    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446885    3.719693   14.192986    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734662    1.502127   14.207453    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020210    3.718380   14.200509    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307130    4.476245   16.301045    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.000786    2.270962   16.371983    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730435    4.467314   16.295150    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.448276    2.257347   16.328432    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732652    5.941560   14.203843    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019198    8.175407   14.194507    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302450    5.946101   14.201136    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584617    8.178432   14.194570    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589943    6.708559   16.294736    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296215    8.940872   16.303234    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017222    6.707653   16.288400    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.290590    1.502916   14.212119    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585451    3.720051   14.191666    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.154876    4.478549   16.279154    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583407    2.250776   16.294199    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163498    5.949577   14.191817    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448009    8.175224   14.189294    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730272    8.928092   16.284657    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443184    6.703030   16.290113    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161331    8.932458   16.282415    ( 0.0000,  0.0000,  0.0000)
  48 H      0.277588    1.249467   20.080369    ( 0.0000,  0.0000,  0.0000)
  49 H      7.187284    2.118148   19.042347    ( 0.0000,  0.0000,  0.0000)
  50 H      5.828494    2.164976   20.793841    ( 0.0000,  0.0000,  0.0000)
  51 H      2.900571    4.071934   19.510195    ( 0.0000,  0.0000,  0.0000)
  52 H      3.927930    3.599106   18.175994    ( 0.0000,  0.0000,  0.0000)
  53 H      0.759297    3.561379   20.053763    ( 0.0000,  0.0000,  0.0000)
  54 H      0.964686    4.736132   19.039138    ( 0.0000,  0.0000,  0.0000)
  55 H      4.476180    1.322759   20.711937    ( 0.0000,  0.0000,  0.0000)
  56 H      4.313776    3.144279   19.959626    ( 0.0000,  0.0000,  0.0000)
  57 H      0.419319    5.840232   20.832372    ( 0.0000,  0.0000,  0.0000)
  58 H      6.685764    6.539171   20.949860    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814828    8.687782   20.053821    ( 0.0000,  0.0000,  0.0000)
  60 H      4.007337    8.763347   19.023212    ( 0.0000,  0.0000,  0.0000)
  61 H      0.610813    7.871427   20.420873    ( 0.0000,  0.0000,  0.0000)
  62 H      0.975039    8.495014   18.983161    ( 0.0000,  0.0000,  0.0000)
  63 H      4.661976    5.596433   20.238839    ( 0.0000,  0.0000,  0.0000)
  64 H      4.517260    7.140111   20.527189    ( 0.0000,  0.0000,  0.0000)
  65 O      7.469933    2.132276   19.997155    ( 0.0000,  0.0000,  0.0000)
  66 O      3.886562    3.903353   19.233532    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097031    8.689181   19.950840    ( 0.0000,  0.0000,  0.0000)
  68 O      4.829112    2.253988   20.903045    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.029575    6.695808   21.068099    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833400    8.715224   20.001005    ( 0.0000,  0.0000,  0.0000)
  71 O      1.285234    4.426602   19.930888    ( 0.0000,  0.0000,  0.0000)
  72 O      4.987596    6.311201   20.836824    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:45:42  -5.76   +inf  -266.531250    2             
iter:   2  09:46:46  -5.70  -3.86  -266.530832    2             
iter:   3  09:47:49  -6.66  -3.91  -266.530551    2             
iter:   4  09:48:52  -6.84  -4.70  -266.530556    2             
iter:   5  09:49:55  -7.77  -4.90  -266.530558    2             

Converged after 5 iterations.

Dipole moment: (35.934448, 24.987723, -0.115545) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.541791
Potential:     +465.224936
External:        +0.000000
XC:            -121.877995
Entropy (-ST):   -0.550625
Local:          +10.939604
--------------------------
Free energy:   -266.805870
Extrapolated:  -266.530558

Fermi level: -2.41431

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.65781    0.22986
  0   295     -2.62448    0.22277
  0   296     -2.59502    0.21475
  0   297     -2.45226    0.14844

  1   294     -2.72275    0.23906
  1   295     -2.69371    0.23559
  1   296     -2.65444    0.22923
  1   297     -2.53357    0.19180



Forces in eV/Ang:
  0 Cu    0.00038    0.00204    0.04227
  1 Cu    0.00164   -0.00044    0.04750
  2 Cu   -0.00055   -0.00093    0.04129
  3 Cu    0.00245    0.00131    0.04546
  4 Cu    0.00476    0.00534   -0.00778
  5 Cu    0.00311    0.02457   -0.01523
  6 Cu   -0.00360   -0.00003   -0.01629
  7 Cu    0.00090    0.02075    0.00106
  8 Cu   -0.01622   -0.00920   -0.01127
  9 Cu   -0.00897   -0.00550   -0.01214
 10 Cu   -0.00230   -0.00529   -0.00863
 11 Cu    0.00410   -0.00395   -0.00652
 12 Cu   -0.01397   -0.01470    0.01307
 13 Cu    0.04448   -0.06323   -0.13455
 14 Cu   -0.01271    0.05335   -0.20251
 15 Cu   -0.00441   -0.01389   -0.04913
 16 Cu    0.00048    0.00169    0.04438
 17 Cu    0.00225    0.00040    0.03807
 18 Cu   -0.00007    0.00137    0.04203
 19 Cu    0.00087    0.00040    0.04140
 20 Cu   -0.00299    0.00358   -0.01891
 21 Cu   -0.00159    0.01516   -0.00830
 22 Cu   -0.00724    0.01770   -0.02434
 23 Cu   -0.00100    0.02905   -0.04140
 24 Cu    0.00045    0.00084    0.00532
 25 Cu    0.00450    0.00084   -0.00236
 26 Cu   -0.00120   -0.00208    0.00614
 27 Cu    0.00086   -0.01306    0.01399
 28 Cu    0.00770   -0.01579    0.01733
 29 Cu   -0.00425   -0.00700    0.01149
 30 Cu    0.00173    0.00191    0.04540
 31 Cu   -0.00281   -0.00063    0.04088
 32 Cu   -0.00734    0.02837    0.01837
 33 Cu   -0.00337    0.00787   -0.03898
 34 Cu    0.02114   -0.01325   -0.02477
 35 Cu    0.00424    0.00027   -0.00178
 36 Cu    0.01460   -0.00985    0.02757
 37 Cu   -0.00134    0.00018    0.02428
 38 Cu    0.00133    0.00512    0.04218
 39 Cu   -0.00185   -0.00023    0.04444
 40 Cu   -0.00613    0.01645   -0.02995
 41 Cu    0.00640    0.00026   -0.01828
 42 Cu    0.00804    0.01578   -0.02645
 43 Cu   -0.00444   -0.00002    0.00064
 44 Cu   -0.00003   -0.00045    0.00692
 45 Cu   -0.00096    0.00596    0.02696
 46 Cu   -0.00001    0.00119    0.01975
 47 Cu   -0.00330   -0.00597    0.01725
 48 H    -0.01846    0.00449    0.00477
 49 H     0.03872    0.01836   -0.02352
 50 H    -0.02613    0.09279   -0.16242
 51 H    -0.08701   -0.07021   -0.20049
 52 H    -0.10702    0.24456    1.22735
 53 H     0.05662   -0.01386   -0.02132
 54 H     0.05217   -0.00823   -0.02655
 55 H    -0.07417    0.06854   -0.15756
 56 H     0.15087   -0.34858   -0.03427
 57 H     0.00451   -0.01745   -0.01119
 58 H     0.01163   -0.02170   -0.00612
 59 H     0.00626    0.00099    0.00007
 60 H     0.00909   -0.00255    0.00368
 61 H     0.02238    0.02944   -0.02258
 62 H     0.01139    0.01969   -0.01171
 63 H     0.05935    0.09056   -0.04460
 64 H    -0.00146    0.03921   -0.01397
 65 O    -0.03339   -0.00219    0.02352
 66 O    -0.07143   -0.31668   -0.33512
 67 O     0.00642    0.01172   -0.00072
 68 O    -0.09064    0.17774   -0.41029
 69 O     0.01202   -0.04521    0.01905
 70 O     0.01098    0.04177    0.01716
 71 O     0.11230   -0.04181   -0.04315
 72 O    -0.03731    0.02626    0.03943

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH   H  H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168494    1.503132   14.202008    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446870    3.719709   14.192910    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734643    1.502128   14.207436    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020175    3.718376   14.200412    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307033    4.476237   16.301091    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.000656    2.271086   16.372178    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730397    4.467255   16.295268    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.448172    2.257382   16.328350    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732629    5.941564   14.203821    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019169    8.175421   14.194516    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302417    5.946072   14.201143    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584571    8.178409   14.194560    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589886    6.708553   16.294715    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296113    8.940916   16.303253    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017149    6.707646   16.288388    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.290530    1.502927   14.212143    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585411    3.720038   14.191691    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.154825    4.478547   16.279099    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583300    2.250795   16.294245    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163486    5.949564   14.191811    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447984    8.175245   14.189298    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730217    8.928142   16.284687    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443162    6.703002   16.290073    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161259    8.932458   16.282386    ( 0.0000,  0.0000,  0.0000)
  48 H      0.277712    1.249475   20.080368    ( 0.0000,  0.0000,  0.0000)
  49 H      7.187294    2.118242   19.042397    ( 0.0000,  0.0000,  0.0000)
  50 H      5.829056    2.164383   20.793731    ( 0.0000,  0.0000,  0.0000)
  51 H      2.901374    4.071372   19.510248    ( 0.0000,  0.0000,  0.0000)
  52 H      3.928858    3.598728   18.175601    ( 0.0000,  0.0000,  0.0000)
  53 H      0.759702    3.561391   20.054069    ( 0.0000,  0.0000,  0.0000)
  54 H      0.965012    4.736222   19.039504    ( 0.0000,  0.0000,  0.0000)
  55 H      4.476696    1.322316   20.711866    ( 0.0000,  0.0000,  0.0000)
  56 H      4.314322    3.144056   19.959780    ( 0.0000,  0.0000,  0.0000)
  57 H      0.419383    5.840130   20.832465    ( 0.0000,  0.0000,  0.0000)
  58 H      6.685691    6.538935   20.949705    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814908    8.687517   20.053987    ( 0.0000,  0.0000,  0.0000)
  60 H      4.007456    8.763370   19.023380    ( 0.0000,  0.0000,  0.0000)
  61 H      0.610752    7.871203   20.420928    ( 0.0000,  0.0000,  0.0000)
  62 H      0.975007    8.494798   18.983199    ( 0.0000,  0.0000,  0.0000)
  63 H      4.662035    5.595955   20.238804    ( 0.0000,  0.0000,  0.0000)
  64 H      4.517485    7.139683   20.527189    ( 0.0000,  0.0000,  0.0000)
  65 O      7.470301    2.132212   19.997408    ( 0.0000,  0.0000,  0.0000)
  66 O      3.887391    3.902866   19.233544    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096996    8.688963   19.950899    ( 0.0000,  0.0000,  0.0000)
  68 O      4.829689    2.253291   20.903641    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.029352    6.695409   21.068067    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833352    8.715025   20.001275    ( 0.0000,  0.0000,  0.0000)
  71 O      1.286041    4.426307   19.930907    ( 0.0000,  0.0000,  0.0000)
  72 O      4.987606    6.311175   20.836984    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:55:00  -5.66   +inf  -266.530216    2             
iter:   2  09:56:03  -5.70  -3.87  -266.529791    2             
iter:   3  09:57:06  -6.70  -3.90  -266.529509    2             
iter:   4  09:58:09  -6.55  -4.58  -266.529521    2             
iter:   5  09:59:12  -7.73  -4.83  -266.529516    2             

Converged after 5 iterations.

Dipole moment: (35.930321, 24.985684, -0.116802) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.574747
Potential:     +465.251596
External:        +0.000000
XC:            -121.871289
Entropy (-ST):   -0.550623
Local:          +10.940235
--------------------------
Free energy:   -266.804828
Extrapolated:  -266.529516

Fermi level: -2.41527

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.65881    0.22987
  0   295     -2.62541    0.22276
  0   296     -2.59595    0.21474
  0   297     -2.45322    0.14844

  1   294     -2.72375    0.23907
  1   295     -2.69468    0.23559
  1   296     -2.65541    0.22923
  1   297     -2.53450    0.19179



Forces in eV/Ang:
  0 Cu    0.00035    0.00195    0.04219
  1 Cu    0.00161   -0.00049    0.04742
  2 Cu   -0.00049   -0.00102    0.04116
  3 Cu    0.00246    0.00125    0.04531
  4 Cu    0.00476    0.00526   -0.00793
  5 Cu    0.00317    0.02454   -0.01530
  6 Cu   -0.00359   -0.00008   -0.01625
  7 Cu    0.00086    0.02071    0.00106
  8 Cu   -0.01614   -0.00912   -0.01077
  9 Cu   -0.00898   -0.00557   -0.01128
 10 Cu   -0.00228   -0.00521   -0.00814
 11 Cu    0.00413   -0.00400   -0.00549
 12 Cu   -0.01373   -0.01480    0.01339
 13 Cu    0.04477   -0.06361   -0.13455
 14 Cu   -0.01294    0.05354   -0.20222
 15 Cu   -0.00425   -0.01383   -0.04821
 16 Cu    0.00048    0.00179    0.04427
 17 Cu    0.00228    0.00043    0.03794
 18 Cu   -0.00009    0.00147    0.04191
 19 Cu    0.00082    0.00046    0.04128
 20 Cu   -0.00312    0.00358   -0.01901
 21 Cu   -0.00163    0.01524   -0.00847
 22 Cu   -0.00725    0.01766   -0.02439
 23 Cu   -0.00095    0.02890   -0.04083
 24 Cu    0.00038    0.00079    0.00564
 25 Cu    0.00451    0.00085   -0.00204
 26 Cu   -0.00118   -0.00187    0.00656
 27 Cu    0.00092   -0.01312    0.01450
 28 Cu    0.00786   -0.01574    0.01765
 29 Cu   -0.00417   -0.00702    0.01197
 30 Cu    0.00170    0.00184    0.04532
 31 Cu   -0.00277   -0.00065    0.04079
 32 Cu   -0.00743    0.02836    0.01835
 33 Cu   -0.00343    0.00789   -0.03905
 34 Cu    0.02120   -0.01318   -0.02437
 35 Cu    0.00429    0.00026   -0.00138
 36 Cu    0.01461   -0.00998    0.02831
 37 Cu   -0.00116    0.00025    0.02472
 38 Cu    0.00136    0.00521    0.04204
 39 Cu   -0.00183   -0.00018    0.04431
 40 Cu   -0.00606    0.01647   -0.03013
 41 Cu    0.00639    0.00035   -0.01841
 42 Cu    0.00806    0.01585   -0.02669
 43 Cu   -0.00446   -0.00004    0.00101
 44 Cu    0.00009   -0.00049    0.00729
 45 Cu   -0.00093    0.00592    0.02720
 46 Cu   -0.00003    0.00120    0.02029
 47 Cu   -0.00320   -0.00579    0.01780
 48 H    -0.01479   -0.00096    0.00578
 49 H     0.04299    0.01844   -0.01196
 50 H    -0.02709    0.09147   -0.16041
 51 H    -0.08649   -0.07026   -0.20125
 52 H    -0.10607    0.24448    1.23012
 53 H     0.05830   -0.01469   -0.02177
 54 H     0.05338   -0.00838   -0.02738
 55 H    -0.07457    0.06487   -0.15610
 56 H     0.15175   -0.34965   -0.03478
 57 H     0.01105   -0.02935   -0.01380
 58 H     0.02075   -0.02154   -0.00469
 59 H     0.00227    0.00084    0.00041
 60 H     0.00748   -0.00314    0.01000
 61 H     0.02337    0.02925   -0.02300
 62 H     0.01153    0.01944   -0.01021
 63 H     0.06579    0.10419   -0.03286
 64 H    -0.00880    0.05139   -0.01835
 65 O    -0.03969    0.00312    0.01105
 66 O    -0.07280   -0.31700   -0.33401
 67 O     0.00610    0.01035   -0.00333
 68 O    -0.08650    0.17811   -0.41007
 69 O    -0.00100   -0.03755    0.02107
 70 O     0.01690    0.04171    0.00739
 71 O     0.11256   -0.04221   -0.04347
 72 O    -0.03510   -0.00278    0.03069

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH   H  H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168428    1.503144   14.202007    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446854    3.719728   14.192836    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734624    1.502127   14.207417    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020133    3.718371   14.200316    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.306937    4.476240   16.301149    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.000518    2.271209   16.372418    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730342    4.467202   16.295451    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.448040    2.257410   16.328272    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732602    5.941561   14.203809    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019130    8.175435   14.194528    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302378    5.946044   14.201147    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584515    8.178390   14.194554    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589821    6.708548   16.294707    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295998    8.940958   16.303286    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017065    6.707649   16.288384    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.290457    1.502939   14.212174    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585363    3.720023   14.191715    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.154756    4.478555   16.279048    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583179    2.250813   16.294307    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163471    5.949554   14.191802    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447959    8.175265   14.189307    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730150    8.928183   16.284727    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443132    6.702979   16.290039    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161173    8.932451   16.282372    ( 0.0000,  0.0000,  0.0000)
  48 H      0.277906    1.249429   20.080387    ( 0.0000,  0.0000,  0.0000)
  49 H      7.187379    2.118352   19.042595    ( 0.0000,  0.0000,  0.0000)
  50 H      5.829705    2.163630   20.793661    ( 0.0000,  0.0000,  0.0000)
  51 H      2.902308    4.070734   19.510325    ( 0.0000,  0.0000,  0.0000)
  52 H      3.930013    3.598313   18.175117    ( 0.0000,  0.0000,  0.0000)
  53 H      0.760261    3.561372   20.054409    ( 0.0000,  0.0000,  0.0000)
  54 H      0.965465    4.736315   19.039915    ( 0.0000,  0.0000,  0.0000)
  55 H      4.477321    1.321712   20.711833    ( 0.0000,  0.0000,  0.0000)
  56 H      4.315007    3.143792   19.959959    ( 0.0000,  0.0000,  0.0000)
  57 H      0.419532    5.839856   20.832564    ( 0.0000,  0.0000,  0.0000)
  58 H      6.685698    6.538613   20.949556    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814947    8.687202   20.054193    ( 0.0000,  0.0000,  0.0000)
  60 H      4.007550    8.763378   19.023698    ( 0.0000,  0.0000,  0.0000)
  61 H      0.610694    7.870919   20.420983    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974965    8.494520   18.983287    ( 0.0000,  0.0000,  0.0000)
  63 H      4.662222    5.595648   20.238972    ( 0.0000,  0.0000,  0.0000)
  64 H      4.517621    7.139381   20.527128    ( 0.0000,  0.0000,  0.0000)
  65 O      7.470692    2.132168   19.997605    ( 0.0000,  0.0000,  0.0000)
  66 O      3.888379    3.902339   19.233528    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096948    8.688676   19.950925    ( 0.0000,  0.0000,  0.0000)
  68 O      4.830412    2.252469   20.904286    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.029151    6.694951   21.068019    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833350    8.714784   20.001444    ( 0.0000,  0.0000,  0.0000)
  71 O      1.286991    4.425977   19.930919    ( 0.0000,  0.0000,  0.0000)
  72 O      4.987668    6.310800   20.837039    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:02:08  -5.65   +inf  -266.528766    2             
iter:   2  10:03:12  -5.93  -3.99  -266.528439    2             
iter:   3  10:04:15  -6.91  -4.00  -266.528288    2             
iter:   4  10:05:18  -6.47  -4.59  -266.528280    2             
iter:   5  10:06:21  -7.67  -4.85  -266.528279    2             

Converged after 5 iterations.

Dipole moment: (35.928819, 24.984688, -0.117596) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.556954
Potential:     +465.234622
External:        +0.000000
XC:            -121.873422
Entropy (-ST):   -0.550619
Local:          +10.942784
--------------------------
Free energy:   -266.803588
Extrapolated:  -266.528279

Fermi level: -2.41584

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.65946    0.22989
  0   295     -2.62598    0.22276
  0   296     -2.59651    0.21474
  0   297     -2.45381    0.14845

  1   294     -2.72437    0.23907
  1   295     -2.69524    0.23559
  1   296     -2.65600    0.22924
  1   297     -2.53507    0.19179



Forces in eV/Ang:
  0 Cu    0.00029    0.00176    0.04240
  1 Cu    0.00154   -0.00069    0.04760
  2 Cu   -0.00043   -0.00124    0.04130
  3 Cu    0.00247    0.00105    0.04548
  4 Cu    0.00471    0.00516   -0.00777
  5 Cu    0.00320    0.02435   -0.01520
  6 Cu   -0.00358   -0.00016   -0.01592
  7 Cu    0.00077    0.02052    0.00125
  8 Cu   -0.01596   -0.00896   -0.01081
  9 Cu   -0.00879   -0.00566   -0.01073
 10 Cu   -0.00229   -0.00494   -0.00797
 11 Cu    0.00398   -0.00403   -0.00467
 12 Cu   -0.01378   -0.01496    0.01209
 13 Cu    0.04460   -0.06359   -0.13631
 14 Cu   -0.01320    0.05343   -0.20339
 15 Cu   -0.00380   -0.01348   -0.04892
 16 Cu    0.00048    0.00201    0.04447
 17 Cu    0.00233    0.00063    0.03809
 18 Cu   -0.00014    0.00168    0.04209
 19 Cu    0.00077    0.00065    0.04146
 20 Cu   -0.00326    0.00361   -0.01899
 21 Cu   -0.00171    0.01546   -0.00835
 22 Cu   -0.00725    0.01776   -0.02419
 23 Cu   -0.00089    0.02860   -0.04073
 24 Cu    0.00028    0.00075    0.00532
 25 Cu    0.00440    0.00075   -0.00218
 26 Cu   -0.00113   -0.00172    0.00625
 27 Cu    0.00101   -0.01334    0.01331
 28 Cu    0.00793   -0.01564    0.01616
 29 Cu   -0.00420   -0.00734    0.01074
 30 Cu    0.00171    0.00164    0.04548
 31 Cu   -0.00270   -0.00084    0.04099
 32 Cu   -0.00747    0.02820    0.01853
 33 Cu   -0.00345    0.00787   -0.03883
 34 Cu    0.02115   -0.01297   -0.02444
 35 Cu    0.00427    0.00025   -0.00140
 36 Cu    0.01488   -0.01019    0.02740
 37 Cu   -0.00097    0.00046    0.02335
 38 Cu    0.00141    0.00541    0.04222
 39 Cu   -0.00183    0.00002    0.04450
 40 Cu   -0.00598    0.01652   -0.03014
 41 Cu    0.00635    0.00042   -0.01834
 42 Cu    0.00810    0.01607   -0.02664
 43 Cu   -0.00442   -0.00015    0.00081
 44 Cu    0.00017   -0.00049    0.00695
 45 Cu   -0.00101    0.00616    0.02560
 46 Cu   -0.00005    0.00093    0.01922
 47 Cu   -0.00299   -0.00554    0.01643
 48 H    -0.01278   -0.00414    0.00569
 49 H     0.04486    0.01877   -0.00791
 50 H    -0.02652    0.09084   -0.15863
 51 H    -0.08487   -0.07005   -0.20306
 52 H    -0.10573    0.24472    1.23393
 53 H     0.05953   -0.01558   -0.02284
 54 H     0.05416   -0.00858   -0.02953
 55 H    -0.07463    0.06323   -0.15450
 56 H     0.15262   -0.35017   -0.03614
 57 H     0.01495   -0.03740   -0.01556
 58 H     0.02695   -0.02188   -0.00349
 59 H     0.00097    0.00096   -0.00034
 60 H     0.00776   -0.00329    0.00607
 61 H     0.02420    0.02918   -0.02359
 62 H     0.01124    0.01862   -0.01219
 63 H     0.06469    0.09932   -0.03572
 64 H    -0.00886    0.04947   -0.01864
 65 O    -0.04658    0.00965   -0.00182
 66 O    -0.07535   -0.31780   -0.33457
 67 O     0.00641    0.01003   -0.00270
 68 O    -0.08284    0.17999   -0.41068
 69 O    -0.01919   -0.02673    0.02395
 70 O     0.02254    0.04027    0.00370
 71 O     0.11204   -0.04229   -0.04133
 72 O    -0.03320   -0.01969    0.02705

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH   H  H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168354    1.503158   14.202010    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446839    3.719751   14.192774    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734604    1.502127   14.207400    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020081    3.718365   14.200235    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.306840    4.476253   16.301203    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.000369    2.271330   16.372687    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730266    4.467155   16.295699    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.447881    2.257432   16.328186    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732569    5.941547   14.203812    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019077    8.175448   14.194541    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302329    5.946016   14.201148    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584448    8.178376   14.194549    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589747    6.708542   16.294697    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295867    8.940998   16.303318    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016967    6.707661   16.288373    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.290367    1.502955   14.212215    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585304    3.720007   14.191736    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.154669    4.478571   16.278988    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583047    2.250829   16.294369    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163453    5.949548   14.191789    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447936    8.175284   14.189318    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730069    8.928215   16.284758    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443092    6.702957   16.289999    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161072    8.932438   16.282357    ( 0.0000,  0.0000,  0.0000)
  48 H      0.278203    1.249282   20.080429    ( 0.0000,  0.0000,  0.0000)
  49 H      7.187579    2.118486   19.043013    ( 0.0000,  0.0000,  0.0000)
  50 H      5.830453    2.162697   20.793651    ( 0.0000,  0.0000,  0.0000)
  51 H      2.903419    4.070026   19.510405    ( 0.0000,  0.0000,  0.0000)
  52 H      3.931434    3.597872   18.174532    ( 0.0000,  0.0000,  0.0000)
  53 H      0.761020    3.561306   20.054770    ( 0.0000,  0.0000,  0.0000)
  54 H      0.966081    4.736406   19.040345    ( 0.0000,  0.0000,  0.0000)
  55 H      4.478063    1.320911   20.711850    ( 0.0000,  0.0000,  0.0000)
  56 H      4.315863    3.143490   19.960142    ( 0.0000,  0.0000,  0.0000)
  57 H      0.419830    5.839280   20.832649    ( 0.0000,  0.0000,  0.0000)
  58 H      6.685871    6.538179   20.949431    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814922    8.686830   20.054434    ( 0.0000,  0.0000,  0.0000)
  60 H      4.007616    8.763368   19.024137    ( 0.0000,  0.0000,  0.0000)
  61 H      0.610648    7.870561   20.421030    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974906    8.494157   18.983409    ( 0.0000,  0.0000,  0.0000)
  63 H      4.662543    5.595479   20.239336    ( 0.0000,  0.0000,  0.0000)
  64 H      4.517652    7.139201   20.526997    ( 0.0000,  0.0000,  0.0000)
  65 O      7.471024    2.132231   19.997574    ( 0.0000,  0.0000,  0.0000)
  66 O      3.889526    3.901782   19.233483    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096888    8.688302   19.950920    ( 0.0000,  0.0000,  0.0000)
  68 O      4.831339    2.251532   20.904971    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.029196    6.694551   21.067989    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833475    8.714476   20.001446    ( 0.0000,  0.0000,  0.0000)
  71 O      1.288110    4.425604   19.930942    ( 0.0000,  0.0000,  0.0000)
  72 O      4.987816    6.309806   20.836926    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:09:17  -5.49   +inf  -266.527615    2             
iter:   2  10:10:20  -5.66  -3.82  -266.527149    2             
iter:   3  10:11:23  -6.61  -3.87  -266.526837    2             
iter:   4  10:12:26  -6.24  -4.52  -266.526837    2             
iter:   5  10:13:29  -7.12  -4.66  -266.526826    2             
iter:   6  10:14:32  -7.45  -4.81  -266.526815    2             

Converged after 6 iterations.

Dipole moment: (35.945940, 24.984740, -0.118329) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.579993
Potential:     +465.259019
External:        +0.000000
XC:            -121.874346
Entropy (-ST):   -0.550614
Local:          +10.943812
--------------------------
Free energy:   -266.802122
Extrapolated:  -266.526815

Fermi level: -2.41618

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.65986    0.22990
  0   295     -2.62630    0.22275
  0   296     -2.59682    0.21473
  0   297     -2.45418    0.14847

  1   294     -2.72476    0.23908
  1   295     -2.69561    0.23559
  1   296     -2.65637    0.22924
  1   297     -2.53547    0.19181



Forces in eV/Ang:
  0 Cu    0.00018    0.00163    0.04266
  1 Cu    0.00151   -0.00090    0.04763
  2 Cu   -0.00040   -0.00139    0.04144
  3 Cu    0.00237    0.00081    0.04548
  4 Cu    0.00462    0.00493   -0.00729
  5 Cu    0.00312    0.02403   -0.01478
  6 Cu   -0.00342   -0.00037   -0.01521
  7 Cu    0.00082    0.02024    0.00187
  8 Cu   -0.01614   -0.00898   -0.00940
  9 Cu   -0.00839   -0.00582   -0.00822
 10 Cu   -0.00211   -0.00456   -0.00588
 11 Cu    0.00365   -0.00422   -0.00187
 12 Cu   -0.01394   -0.01485    0.01166
 13 Cu    0.04357   -0.06320   -0.13678
 14 Cu   -0.01380    0.05283   -0.20154
 15 Cu   -0.00354   -0.01304   -0.04796
 16 Cu    0.00058    0.00222    0.04466
 17 Cu    0.00242    0.00080    0.03820
 18 Cu   -0.00020    0.00186    0.04210
 19 Cu    0.00079    0.00088    0.04165
 20 Cu   -0.00327    0.00379   -0.01864
 21 Cu   -0.00165    0.01581   -0.00784
 22 Cu   -0.00728    0.01786   -0.02382
 23 Cu   -0.00075    0.02820   -0.03880
 24 Cu    0.00029    0.00088    0.00659
 25 Cu    0.00417    0.00066   -0.00073
 26 Cu   -0.00126   -0.00144    0.00750
 27 Cu    0.00117   -0.01336    0.01403
 28 Cu    0.00784   -0.01568    0.01544
 29 Cu   -0.00442   -0.00764    0.01079
 30 Cu    0.00178    0.00152    0.04567
 31 Cu   -0.00257   -0.00105    0.04120
 32 Cu   -0.00757    0.02796    0.01912
 33 Cu   -0.00362    0.00775   -0.03836
 34 Cu    0.02094   -0.01282   -0.02275
 35 Cu    0.00393    0.00000    0.00019
 36 Cu    0.01531   -0.01016    0.02847
 37 Cu   -0.00064    0.00062    0.02214
 38 Cu    0.00137    0.00555    0.04241
 39 Cu   -0.00192    0.00026    0.04469
 40 Cu   -0.00600    0.01675   -0.02993
 41 Cu    0.00629    0.00061   -0.01795
 42 Cu    0.00798    0.01632   -0.02637
 43 Cu   -0.00449   -0.00016    0.00218
 44 Cu    0.00010   -0.00041    0.00815
 45 Cu   -0.00148    0.00664    0.02499
 46 Cu   -0.00028    0.00058    0.02017
 47 Cu   -0.00278   -0.00549    0.01657
 48 H    -0.01578    0.00035    0.00435
 49 H     0.04090    0.01849   -0.02339
 50 H    -0.02378    0.09243   -0.15752
 51 H    -0.08360   -0.06903   -0.20678
 52 H    -0.10808    0.24575    1.24040
 53 H     0.05881   -0.01581   -0.02489
 54 H     0.05370   -0.00948   -0.03213
 55 H    -0.07524    0.06726   -0.15247
 56 H     0.15208   -0.34993   -0.03921
 57 H     0.00961   -0.02787   -0.01337
 58 H     0.02051   -0.02345   -0.00365
 59 H     0.00601    0.00199   -0.00177
 60 H     0.00986   -0.00294   -0.01207
 61 H     0.02434    0.02924   -0.02343
 62 H     0.01072    0.01798   -0.01781
 63 H     0.05061    0.06951   -0.06147
 64 H     0.00372    0.02620   -0.00988
 65 O    -0.04013    0.00365    0.01292
 66 O    -0.07930   -0.32205   -0.35135
 67 O     0.00770    0.01417    0.00561
 68 O    -0.08958    0.18483   -0.41766
 69 O    -0.01176   -0.03022    0.02186
 70 O     0.01331    0.03895    0.02487
 71 O     0.10378   -0.03848   -0.03441
 72 O    -0.03572    0.03960    0.04465

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH   H  H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168271    1.503175   14.202043    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446834    3.719777   14.192773    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734585    1.502134   14.207422    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020011    3.718353   14.200222    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.306744    4.476283   16.301239    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.000184    2.271462   16.373001    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730155    4.467098   16.296087    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.447690    2.257450   16.328106    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732533    5.941505   14.203872    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019008    8.175462   14.194577    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302264    5.945987   14.201169    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584366    8.178375   14.194569    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589664    6.708534   16.294695    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295714    8.941035   16.303333    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016851    6.707679   16.288350    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.290248    1.502978   14.212300    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585225    3.719984   14.191780    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.154563    4.478600   16.278926    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582907    2.250847   16.294406    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163430    5.949546   14.191792    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447912    8.175303   14.189351    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729963    8.928243   16.284762    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443033    6.702930   16.289961    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160957    8.932416   16.282342    ( 0.0000,  0.0000,  0.0000)
  48 H      0.278586    1.249082   20.080482    ( 0.0000,  0.0000,  0.0000)
  49 H      7.187861    2.118644   19.043462    ( 0.0000,  0.0000,  0.0000)
  50 H      5.831371    2.161553   20.793744    ( 0.0000,  0.0000,  0.0000)
  51 H      2.904802    4.069267   19.510444    ( 0.0000,  0.0000,  0.0000)
  52 H      3.933182    3.597414   18.173739    ( 0.0000,  0.0000,  0.0000)
  53 H      0.762049    3.561172   20.055118    ( 0.0000,  0.0000,  0.0000)
  54 H      0.966916    4.736479   19.040748    ( 0.0000,  0.0000,  0.0000)
  55 H      4.478945    1.319918   20.711962    ( 0.0000,  0.0000,  0.0000)
  56 H      4.316928    3.143200   19.960270    ( 0.0000,  0.0000,  0.0000)
  57 H      0.420238    5.838444   20.832754    ( 0.0000,  0.0000,  0.0000)
  58 H      6.686157    6.537563   20.949342    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814898    8.686400   20.054699    ( 0.0000,  0.0000,  0.0000)
  60 H      4.007679    8.763337   19.024415    ( 0.0000,  0.0000,  0.0000)
  61 H      0.610617    7.870092   20.421070    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974810    8.493660   18.983480    ( 0.0000,  0.0000,  0.0000)
  63 H      4.662800    5.594973   20.239515    ( 0.0000,  0.0000,  0.0000)
  64 H      4.517766    7.138778   20.526929    ( 0.0000,  0.0000,  0.0000)
  65 O      7.471391    2.132341   19.997485    ( 0.0000,  0.0000,  0.0000)
  66 O      3.890840    3.901180   19.233178    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096834    8.687875   19.951014    ( 0.0000,  0.0000,  0.0000)
  68 O      4.832421    2.250501   20.905621    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.029456    6.694168   21.067950    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833610    8.714050   20.001585    ( 0.0000,  0.0000,  0.0000)
  71 O      1.289328    4.425237   19.931088    ( 0.0000,  0.0000,  0.0000)
  72 O      4.988041    6.308979   20.836881    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:18:35  -5.33   +inf  -266.525578    3             
iter:   2  10:19:38  -5.75  -3.83  -266.525489    2             
iter:   3  10:20:41  -6.52  -3.91  -266.525016    2             
iter:   4  10:21:44  -5.99  -4.46  -266.524968    2             
iter:   5  10:22:47  -7.15  -4.60  -266.524990    2             
iter:   6  10:23:50  -7.21  -4.68  -266.524969    2             
iter:   7  10:24:53  -7.03  -4.93  -266.524960    2             
iter:   8  10:25:56  -7.96  -5.03  -266.524957    2             

Converged after 8 iterations.

Dipole moment: (35.979863, 24.986560, -0.118346) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.496139
Potential:     +465.182402
External:        +0.000000
XC:            -121.877345
Entropy (-ST):   -0.550630
Local:          +10.941440
--------------------------
Free energy:   -266.800272
Extrapolated:  -266.524957

Fermi level: -2.41656

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.66036    0.22992
  0   295     -2.62665    0.22275
  0   296     -2.59716    0.21472
  0   297     -2.45457    0.14847

  1   294     -2.72520    0.23908
  1   295     -2.69597    0.23559
  1   296     -2.65674    0.22924
  1   297     -2.53579    0.19179



Forces in eV/Ang:
  0 Cu    0.00052    0.00209    0.04078
  1 Cu    0.00177   -0.00082    0.04603
  2 Cu   -0.00083   -0.00089    0.04019
  3 Cu    0.00275    0.00090    0.04454
  4 Cu    0.00416    0.00509   -0.00842
  5 Cu    0.00229    0.02459   -0.01471
  6 Cu   -0.00344   -0.00044   -0.01680
  7 Cu    0.00092    0.02054    0.00066
  8 Cu   -0.01526   -0.00998   -0.01081
  9 Cu   -0.00802   -0.00579   -0.00941
 10 Cu   -0.00358   -0.00414   -0.00597
 11 Cu    0.00284   -0.00327   -0.00169
 12 Cu   -0.01585   -0.01473    0.01099
 13 Cu    0.04332   -0.06376   -0.13737
 14 Cu   -0.01202    0.05298   -0.20586
 15 Cu   -0.00209   -0.01441   -0.04940
 16 Cu    0.00008    0.00165    0.04328
 17 Cu    0.00210    0.00106    0.03695
 18 Cu    0.00011    0.00141    0.04107
 19 Cu    0.00100    0.00065    0.04032
 20 Cu   -0.00270    0.00325   -0.01857
 21 Cu   -0.00195    0.01604   -0.00853
 22 Cu   -0.00726    0.01846   -0.02354
 23 Cu   -0.00088    0.02776   -0.03994
 24 Cu    0.00106    0.00007    0.00589
 25 Cu    0.00474    0.00131   -0.00136
 26 Cu   -0.00054   -0.00217    0.00661
 27 Cu    0.00006   -0.01275    0.01178
 28 Cu    0.00827   -0.01525    0.01557
 29 Cu   -0.00317   -0.00798    0.00944
 30 Cu    0.00187    0.00187    0.04386
 31 Cu   -0.00321   -0.00129    0.03974
 32 Cu   -0.00699    0.02798    0.01873
 33 Cu   -0.00325    0.00734   -0.03863
 34 Cu    0.02145   -0.01351   -0.02320
 35 Cu    0.00422    0.00102   -0.00128
 36 Cu    0.01511   -0.01015    0.02611
 37 Cu   -0.00172   -0.00055    0.02140
 38 Cu    0.00156    0.00535    0.04122
 39 Cu   -0.00181    0.00010    0.04333
 40 Cu   -0.00650    0.01660   -0.02896
 41 Cu    0.00609   -0.00019   -0.01786
 42 Cu    0.00818    0.01649   -0.02630
 43 Cu   -0.00505    0.00078    0.00077
 44 Cu   -0.00147   -0.00040    0.00677
 45 Cu   -0.00100    0.00808    0.02483
 46 Cu   -0.00059    0.00083    0.01784
 47 Cu   -0.00375   -0.00505    0.01501
 48 H    -0.02106    0.00835    0.00267
 49 H     0.03572    0.01776   -0.04236
 50 H    -0.02013    0.09378   -0.15690
 51 H    -0.08383   -0.06775   -0.21008
 52 H    -0.11007    0.24530    1.24312
 53 H     0.05688   -0.01708   -0.02617
 54 H     0.05425   -0.01139   -0.03083
 55 H    -0.07487    0.07261   -0.15049
 56 H     0.15184   -0.34921   -0.04331
 57 H    -0.00286   -0.00474   -0.00717
 58 H     0.00382   -0.02650   -0.00551
 59 H     0.01198    0.00273   -0.00278
 60 H     0.01005   -0.00315   -0.01750
 61 H     0.02368    0.02963   -0.02276
 62 H     0.01115    0.01892   -0.01633
 63 H     0.04465    0.05773   -0.07223
 64 H     0.01098    0.01282   -0.00478
 65 O    -0.02832   -0.00667    0.03655
 66 O    -0.07937   -0.32424   -0.34496
 67 O     0.00779    0.01561    0.00481
 68 O    -0.09487    0.18217   -0.42256
 69 O     0.02208   -0.05264    0.01690
 70 O     0.00533    0.04013    0.03223
 71 O     0.09985   -0.03395   -0.03195
 72 O    -0.03917    0.07094    0.05157

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH   H  H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168192    1.503176   14.202083    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446847    3.719805   14.192817    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734542    1.502156   14.207486    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019906    3.718353   14.200286    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.306615    4.476333   16.301244    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.999954    2.271597   16.373354    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730040    4.467036   16.296545    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.447488    2.257436   16.327997    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732491    5.941427   14.203973    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018934    8.175461   14.194622    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302192    5.945970   14.201198    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584281    8.178373   14.194598    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589551    6.708535   16.294662    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295547    8.941075   16.303334    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016738    6.707699   16.288290    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.290109    1.502998   14.212426    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585130    3.719973   14.191821    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.154434    4.478642   16.278818    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582738    2.250843   16.294402    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163390    5.949566   14.191784    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447858    8.175321   14.189382    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729838    8.928291   16.284734    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442949    6.702904   16.289883    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160808    8.932393   16.282301    ( 0.0000,  0.0000,  0.0000)
  48 H      0.278956    1.248980   20.080519    ( 0.0000,  0.0000,  0.0000)
  49 H      7.188136    2.118819   19.043578    ( 0.0000,  0.0000,  0.0000)
  50 H      5.832522    2.160232   20.793934    ( 0.0000,  0.0000,  0.0000)
  51 H      2.906484    4.068501   19.510371    ( 0.0000,  0.0000,  0.0000)
  52 H      3.935242    3.596953   18.172709    ( 0.0000,  0.0000,  0.0000)
  53 H      0.763350    3.560941   20.055416    ( 0.0000,  0.0000,  0.0000)
  54 H      0.968008    4.736496   19.041130    ( 0.0000,  0.0000,  0.0000)
  55 H      4.479967    1.318838   20.712180    ( 0.0000,  0.0000,  0.0000)
  56 H      4.318221    3.142960   19.960250    ( 0.0000,  0.0000,  0.0000)
  57 H      0.420539    5.837735   20.832991    ( 0.0000,  0.0000,  0.0000)
  58 H      6.686260    6.536681   20.949263    ( 0.0000,  0.0000,  0.0000)
  59 H      2.815000    8.685920   20.054968    ( 0.0000,  0.0000,  0.0000)
  60 H      4.007745    8.763280   19.024392    ( 0.0000,  0.0000,  0.0000)
  61 H      0.610591    7.869505   20.421114    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974678    8.493032   18.983515    ( 0.0000,  0.0000,  0.0000)
  63 H      4.662867    5.593863   20.239270    ( 0.0000,  0.0000,  0.0000)
  64 H      4.518118    7.137825   20.527034    ( 0.0000,  0.0000,  0.0000)
  65 O      7.472020    2.132312   19.997771    ( 0.0000,  0.0000,  0.0000)
  66 O      3.892352    3.900535   19.232751    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096789    8.687416   19.951203    ( 0.0000,  0.0000,  0.0000)
  68 O      4.833551    2.249316   20.906139    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.029336    6.693391   21.067813    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833595    8.713516   20.002024    ( 0.0000,  0.0000,  0.0000)
  71 O      1.290589    4.424957   19.931404    ( 0.0000,  0.0000,  0.0000)
  72 O      4.988284    6.308937   20.837043    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:27:57  -5.33   +inf  -266.523247    3             
iter:   2  10:29:00  -6.24  -4.03  -266.522931    2             
iter:   3  10:30:03  -6.88  -4.12  -266.522867    2             
iter:   4  10:31:06  -6.19  -4.39  -266.522805    2             
iter:   5  10:32:09  -6.59  -4.51  -266.522862    2             
iter:   6  10:33:12  -7.15  -4.68  -266.522839    2             
iter:   7  10:34:15  -6.78  -4.79  -266.522817    2             
iter:   8  10:35:18  -8.39  -4.99  -266.522816    2             

Converged after 8 iterations.

Dipole moment: (35.993681, 24.987537, -0.120327) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.537515
Potential:     +465.211003
External:        +0.000000
XC:            -121.860200
Entropy (-ST):   -0.550613
Local:          +10.939201
--------------------------
Free energy:   -266.798122
Extrapolated:  -266.522816

Fermi level: -2.41761

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.66147    0.22993
  0   295     -2.62766    0.22274
  0   296     -2.59813    0.21469
  0   297     -2.45558    0.14845

  1   294     -2.72628    0.23909
  1   295     -2.69699    0.23559
  1   296     -2.65777    0.22924
  1   297     -2.53692    0.19182



Forces in eV/Ang:
  0 Cu    0.00017    0.00179    0.04296
  1 Cu    0.00153   -0.00077    0.04808
  2 Cu   -0.00047   -0.00126    0.04181
  3 Cu    0.00244    0.00093    0.04599
  4 Cu    0.00446    0.00499   -0.00684
  5 Cu    0.00293    0.02429   -0.01407
  6 Cu   -0.00350   -0.00042   -0.01458
  7 Cu    0.00083    0.02040    0.00239
  8 Cu   -0.01602   -0.00900   -0.01108
  9 Cu   -0.00890   -0.00576   -0.00973
 10 Cu   -0.00252   -0.00453   -0.00731
 11 Cu    0.00374   -0.00392   -0.00268
 12 Cu   -0.01383   -0.01501    0.01179
 13 Cu    0.04478   -0.06458   -0.13778
 14 Cu   -0.01342    0.05428   -0.20642
 15 Cu   -0.00372   -0.01406   -0.04813
 16 Cu    0.00049    0.00205    0.04500
 17 Cu    0.00238    0.00075    0.03862
 18 Cu   -0.00016    0.00171    0.04264
 19 Cu    0.00084    0.00071    0.04204
 20 Cu   -0.00337    0.00363   -0.01790
 21 Cu   -0.00185    0.01574   -0.00725
 22 Cu   -0.00732    0.01777   -0.02306
 23 Cu   -0.00090    0.02831   -0.04025
 24 Cu    0.00043    0.00059    0.00517
 25 Cu    0.00444    0.00084   -0.00206
 26 Cu   -0.00109   -0.00154    0.00631
 27 Cu    0.00087   -0.01283    0.01393
 28 Cu    0.00797   -0.01569    0.01683
 29 Cu   -0.00416   -0.00715    0.01180
 30 Cu    0.00185    0.00163    0.04604
 31 Cu   -0.00267   -0.00100    0.04153
 32 Cu   -0.00770    0.02819    0.01997
 33 Cu   -0.00362    0.00782   -0.03756
 34 Cu    0.02133   -0.01281   -0.02429
 35 Cu    0.00419    0.00032   -0.00147
 36 Cu    0.01452   -0.01023    0.02824
 37 Cu   -0.00104    0.00037    0.02342
 38 Cu    0.00143    0.00549    0.04274
 39 Cu   -0.00194    0.00012    0.04507
 40 Cu   -0.00610    0.01672   -0.02906
 41 Cu    0.00619    0.00024   -0.01705
 42 Cu    0.00806    0.01626   -0.02567
 43 Cu   -0.00476   -0.00014    0.00075
 44 Cu   -0.00025   -0.00066    0.00671
 45 Cu   -0.00119    0.00612    0.02720
 46 Cu   -0.00041    0.00144    0.02046
 47 Cu   -0.00301   -0.00549    0.01775
 48 H    -0.01980    0.00594    0.00264
 49 H     0.03958    0.01769   -0.03189
 50 H    -0.02215    0.09492   -0.15595
 51 H    -0.08559   -0.06690   -0.21287
 52 H    -0.11166    0.24507    1.24701
 53 H     0.05592   -0.01779   -0.02690
 54 H     0.05617   -0.01383   -0.02699
 55 H    -0.07595    0.07336   -0.14997
 56 H     0.15207   -0.35037   -0.04677
 57 H    -0.00171   -0.00684   -0.00769
 58 H     0.00423   -0.02651   -0.00557
 59 H     0.00884    0.00300   -0.00260
 60 H     0.00584   -0.00457    0.00301
 61 H     0.02410    0.03053   -0.02247
 62 H     0.01256    0.02103   -0.00821
 63 H     0.06022    0.09197   -0.04395
 64 H    -0.00278    0.03691   -0.01388
 65 O    -0.03287   -0.00454    0.02397
 66 O    -0.07684   -0.32655   -0.34166
 67 O     0.00521    0.01284   -0.00517
 68 O    -0.09077    0.18387   -0.42557
 69 O     0.02133   -0.05288    0.01774
 70 O     0.01213    0.04456    0.00664
 71 O     0.09772   -0.03239   -0.03651
 72 O    -0.03971    0.00835    0.03095

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH   H  H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168099    1.503180   14.202118    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446860    3.719838   14.192909    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734493    1.502188   14.207566    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019781    3.718354   14.200422    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.306491    4.476402   16.301231    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.999699    2.271720   16.373755    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729889    4.466992   16.297077    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.447236    2.257386   16.327877    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732439    5.941315   14.204116    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018841    8.175453   14.194660    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302106    5.945955   14.201219    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584178    8.178386   14.194629    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589417    6.708544   16.294643    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295354    8.941109   16.303354    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016606    6.707744   16.288243    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.289943    1.503030   14.212576    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585012    3.719960   14.191852    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.154260    4.478697   16.278702    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582552    2.250833   16.294398    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163335    5.949594   14.191759    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447794    8.175333   14.189405    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729686    8.928318   16.284731    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442836    6.702892   16.289819    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160632    8.932354   16.282298    ( 0.0000,  0.0000,  0.0000)
  48 H      0.279329    1.248958   20.080537    ( 0.0000,  0.0000,  0.0000)
  49 H      7.188497    2.119015   19.043506    ( 0.0000,  0.0000,  0.0000)
  50 H      5.833900    2.158738   20.794244    ( 0.0000,  0.0000,  0.0000)
  51 H      2.908534    4.067778   19.510077    ( 0.0000,  0.0000,  0.0000)
  52 H      3.937668    3.596514   18.171341    ( 0.0000,  0.0000,  0.0000)
  53 H      0.765008    3.560564   20.055617    ( 0.0000,  0.0000,  0.0000)
  54 H      0.969499    4.736379   19.041565    ( 0.0000,  0.0000,  0.0000)
  55 H      4.481115    1.317681   20.712499    ( 0.0000,  0.0000,  0.0000)
  56 H      4.319828    3.142787   19.959943    ( 0.0000,  0.0000,  0.0000)
  57 H      0.420724    5.837136   20.833390    ( 0.0000,  0.0000,  0.0000)
  58 H      6.686126    6.535434   20.949196    ( 0.0000,  0.0000,  0.0000)
  59 H      2.815199    8.685383   20.055246    ( 0.0000,  0.0000,  0.0000)
  60 H      4.007707    8.763154   19.024477    ( 0.0000,  0.0000,  0.0000)
  61 H      0.610583    7.868778   20.421168    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974528    8.492276   18.983703    ( 0.0000,  0.0000,  0.0000)
  63 H      4.663068    5.592786   20.239137    ( 0.0000,  0.0000,  0.0000)
  64 H      4.518458    7.136755   20.527154    ( 0.0000,  0.0000,  0.0000)
  65 O      7.472876    2.132154   19.998244    ( 0.0000,  0.0000,  0.0000)
  66 O      3.894224    3.899862   19.232346    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096685    8.686839   19.951271    ( 0.0000,  0.0000,  0.0000)
  68 O      4.834824    2.247960   20.906436    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.028728    6.692068   21.067562    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833543    8.712955   20.002217    ( 0.0000,  0.0000,  0.0000)
  71 O      1.291846    4.424844   19.931827    ( 0.0000,  0.0000,  0.0000)
  72 O      4.988536    6.308391   20.836975    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:37:15  -5.32   +inf  -266.520423    3             
iter:   2  10:38:18  -6.00  -3.92  -266.520446    2             
iter:   3  10:39:21  -6.78  -3.96  -266.520182    2             
iter:   4  10:40:24  -5.88  -4.35  -266.520212    3             
iter:   5  10:41:27  -7.21  -4.48  -266.520161    2             
iter:   6  10:42:30  -6.82  -4.66  -266.520130    2             
iter:   7  10:43:34  -6.90  -4.86  -266.520146    2             
iter:   8  10:44:37  -8.23  -4.98  -266.520144    2             

Converged after 8 iterations.

Dipole moment: (35.978465, 24.990827, -0.121231) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.584362
Potential:     +465.251022
External:        +0.000000
XC:            -121.854112
Entropy (-ST):   -0.550614
Local:          +10.942615
--------------------------
Free energy:   -266.795451
Extrapolated:  -266.520144

Fermi level: -2.41876

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.66275    0.22996
  0   295     -2.62875    0.22272
  0   296     -2.59923    0.21468
  0   297     -2.45669    0.14843

  1   294     -2.72751    0.23909
  1   295     -2.69810    0.23558
  1   296     -2.65889    0.22923
  1   297     -2.53796    0.19177



Forces in eV/Ang:
  0 Cu    0.00056    0.00221    0.04133
  1 Cu    0.00178   -0.00075    0.04674
  2 Cu   -0.00085   -0.00079    0.04079
  3 Cu    0.00282    0.00098    0.04530
  4 Cu    0.00409    0.00509   -0.00753
  5 Cu    0.00225    0.02486   -0.01385
  6 Cu   -0.00366   -0.00053   -0.01579
  7 Cu    0.00087    0.02077    0.00157
  8 Cu   -0.01521   -0.00974   -0.01218
  9 Cu   -0.00891   -0.00584   -0.01083
 10 Cu   -0.00381   -0.00435   -0.00746
 11 Cu    0.00317   -0.00326   -0.00297
 12 Cu   -0.01573   -0.01495    0.01113
 13 Cu    0.04418   -0.06433   -0.13834
 14 Cu   -0.01220    0.05391   -0.20899
 15 Cu   -0.00201   -0.01431   -0.04906
 16 Cu    0.00002    0.00156    0.04394
 17 Cu    0.00206    0.00100    0.03753
 18 Cu    0.00015    0.00130    0.04175
 19 Cu    0.00101    0.00052    0.04090
 20 Cu   -0.00287    0.00320   -0.01781
 21 Cu   -0.00215    0.01580   -0.00766
 22 Cu   -0.00738    0.01821   -0.02283
 23 Cu   -0.00111    0.02828   -0.04116
 24 Cu    0.00099    0.00008    0.00474
 25 Cu    0.00502    0.00138   -0.00241
 26 Cu   -0.00042   -0.00212    0.00568
 27 Cu    0.00017   -0.01239    0.01104
 28 Cu    0.00847   -0.01553    0.01591
 29 Cu   -0.00322   -0.00769    0.00962
 30 Cu    0.00186    0.00198    0.04444
 31 Cu   -0.00329   -0.00122    0.04036
 32 Cu   -0.00725    0.02830    0.01980
 33 Cu   -0.00324    0.00747   -0.03759
 34 Cu    0.02177   -0.01346   -0.02505
 35 Cu    0.00469    0.00115   -0.00265
 36 Cu    0.01493   -0.01015    0.02618
 37 Cu   -0.00179   -0.00039    0.02295
 38 Cu    0.00161    0.00530    0.04185
 39 Cu   -0.00178    0.00001    0.04391
 40 Cu   -0.00660    0.01669   -0.02825
 41 Cu    0.00601   -0.00048   -0.01677
 42 Cu    0.00827    0.01627   -0.02546
 43 Cu   -0.00519    0.00053    0.00010
 44 Cu   -0.00151   -0.00056    0.00592
 45 Cu   -0.00099    0.00713    0.02459
 46 Cu   -0.00072    0.00131    0.01747
 47 Cu   -0.00362   -0.00526    0.01463
 48 H    -0.01400   -0.00455    0.00349
 49 H     0.04777    0.01762   -0.00598
 50 H    -0.02647    0.09613   -0.15509
 51 H    -0.08878   -0.06620   -0.21439
 52 H    -0.11351    0.24558    1.25290
 53 H     0.05519   -0.01594   -0.02758
 54 H     0.05485   -0.01384   -0.02887
 55 H    -0.07858    0.07072   -0.15097
 56 H     0.15121   -0.35338   -0.04924
 57 H     0.01608   -0.04007   -0.01713
 58 H     0.02723   -0.02270   -0.00286
 59 H     0.00165    0.00333   -0.00264
 60 H     0.00448   -0.00513    0.00893
 61 H     0.02579    0.03192   -0.02291
 62 H     0.01239    0.02129   -0.01078
 63 H     0.06680    0.10642   -0.03268
 64 H    -0.01227    0.05386   -0.02052
 65 O    -0.04796    0.00640   -0.00626
 66 O    -0.07571   -0.32853   -0.34621
 67 O     0.00348    0.01104   -0.00151
 68 O    -0.08129    0.18731   -0.42571
 69 O    -0.02640   -0.01977    0.02587
 70 O     0.02236    0.04528   -0.00054
 71 O     0.09861   -0.03797   -0.03529
 72 O    -0.03441   -0.02341    0.02669

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH   H  H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168008    1.503165   14.202115    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446867    3.719875   14.193017    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734404    1.502232   14.207656    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019626    3.718370   14.200618    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.306329    4.476490   16.301190    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.999393    2.271847   16.374207    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729731    4.466949   16.297619    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.446970    2.257291   16.327721    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732371    5.941173   14.204276    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018743    8.175424   14.194677    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302023    5.945956   14.201223    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584077    8.178398   14.194644    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589246    6.708568   16.294569    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295146    8.941143   16.303378    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016478    6.707803   16.288158    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.289762    1.503056   14.212732    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584881    3.719966   14.191840    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.154050    4.478762   16.278534    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582330    2.250800   16.294395    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163248    5.949646   14.191697    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447682    8.175340   14.189398    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729511    8.928348   16.284697    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442686    6.702889   16.289701    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160414    8.932306   16.282263    ( 0.0000,  0.0000,  0.0000)
  48 H      0.279853    1.248743   20.080564    ( 0.0000,  0.0000,  0.0000)
  49 H      7.189175    2.119238   19.043936    ( 0.0000,  0.0000,  0.0000)
  50 H      5.835365    2.157121   20.794666    ( 0.0000,  0.0000,  0.0000)
  51 H      2.910924    4.067148   19.509520    ( 0.0000,  0.0000,  0.0000)
  52 H      3.940451    3.596129   18.169605    ( 0.0000,  0.0000,  0.0000)
  53 H      0.767051    3.560072   20.055679    ( 0.0000,  0.0000,  0.0000)
  54 H      0.971396    4.736115   19.041998    ( 0.0000,  0.0000,  0.0000)
  55 H      4.482292    1.316374   20.712837    ( 0.0000,  0.0000,  0.0000)
  56 H      4.321764    3.142624   19.959289    ( 0.0000,  0.0000,  0.0000)
  57 H      0.421246    5.835775   20.833713    ( 0.0000,  0.0000,  0.0000)
  58 H      6.686338    6.533874   20.949214    ( 0.0000,  0.0000,  0.0000)
  59 H      2.815295    8.684788   20.055533    ( 0.0000,  0.0000,  0.0000)
  60 H      4.007515    8.762935   19.024875    ( 0.0000,  0.0000,  0.0000)
  61 H      0.610644    7.867934   20.421219    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974353    8.491390   18.983997    ( 0.0000,  0.0000,  0.0000)
  63 H      4.663608    5.592159   20.239436    ( 0.0000,  0.0000,  0.0000)
  64 H      4.518525    7.136035   20.527111    ( 0.0000,  0.0000,  0.0000)
  65 O      7.473562    2.132166   19.998090    ( 0.0000,  0.0000,  0.0000)
  66 O      3.896555    3.899227   19.231989    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096464    8.686081   19.951288    ( 0.0000,  0.0000,  0.0000)
  68 O      4.836491    2.246484   20.906565    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.028834    6.690997   21.067390    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833747    8.712390   20.001901    ( 0.0000,  0.0000,  0.0000)
  71 O      1.293101    4.424790   19.932386    ( 0.0000,  0.0000,  0.0000)
  72 O      4.988934    6.306375   20.836526    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:46:37  -5.04   +inf  -266.518634    3             
iter:   2  10:47:40  -5.39  -3.62  -266.517775    3             
iter:   3  10:48:43  -6.21  -3.72  -266.517136    2             
iter:   4  10:49:46  -6.10  -4.22  -266.517050    3             
iter:   5  10:50:49  -6.25  -4.39  -266.517033    2             
iter:   6  10:51:53  -7.04  -4.39  -266.516998    2             
iter:   7  10:52:56  -6.40  -4.69  -266.517007    2             
iter:   8  10:53:59  -7.58  -4.87  -266.517018    2             

Converged after 8 iterations.

Dipole moment: (36.015388, 24.991695, -0.123602) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.582251
Potential:     +465.260538
External:        +0.000000
XC:            -121.865944
Entropy (-ST):   -0.550594
Local:          +10.945935
--------------------------
Free energy:   -266.792315
Extrapolated:  -266.517018

Fermi level: -2.42009

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.66422    0.22998
  0   295     -2.62998    0.22270
  0   296     -2.60044    0.21464
  0   297     -2.45797    0.14840

  1   294     -2.72893    0.23910
  1   295     -2.69945    0.23558
  1   296     -2.66021    0.22923
  1   297     -2.53929    0.19178



Forces in eV/Ang:
  0 Cu   -0.00017    0.00159    0.04421
  1 Cu    0.00140   -0.00074    0.04924
  2 Cu   -0.00024   -0.00152    0.04259
  3 Cu    0.00218    0.00093    0.04667
  4 Cu    0.00462    0.00505   -0.00585
  5 Cu    0.00337    0.02406   -0.01407
  6 Cu   -0.00385   -0.00040   -0.01309
  7 Cu    0.00065    0.02031    0.00355
  8 Cu   -0.01671   -0.00820   -0.01095
  9 Cu   -0.01025   -0.00579   -0.01074
 10 Cu   -0.00159   -0.00538   -0.00850
 11 Cu    0.00484   -0.00453   -0.00423
 12 Cu   -0.01269   -0.01586    0.01190
 13 Cu    0.04573   -0.06467   -0.13918
 14 Cu   -0.01452    0.05406   -0.20599
 15 Cu   -0.00428   -0.01282   -0.04542
 16 Cu    0.00083    0.00235    0.04600
 17 Cu    0.00265    0.00057    0.03949
 18 Cu   -0.00041    0.00192    0.04358
 19 Cu    0.00078    0.00073    0.04306
 20 Cu   -0.00386    0.00381   -0.01789
 21 Cu   -0.00201    0.01546   -0.00646
 22 Cu   -0.00742    0.01738   -0.02338
 23 Cu   -0.00099    0.02969   -0.04105
 24 Cu   -0.00006    0.00117    0.00491
 25 Cu    0.00427    0.00071   -0.00247
 26 Cu   -0.00165   -0.00102    0.00630
 27 Cu    0.00146   -0.01242    0.01539
 28 Cu    0.00810   -0.01597    0.01620
 29 Cu   -0.00459   -0.00639    0.01216
 30 Cu    0.00197    0.00144    0.04726
 31 Cu   -0.00224   -0.00084    0.04244
 32 Cu   -0.00838    0.02836    0.02064
 33 Cu   -0.00377    0.00836   -0.03713
 34 Cu    0.02132   -0.01253   -0.02521
 35 Cu    0.00443   -0.00026   -0.00140
 36 Cu    0.01434   -0.01063    0.03039
 37 Cu   -0.00046    0.00101    0.02271
 38 Cu    0.00135    0.00564    0.04355
 39 Cu   -0.00213    0.00013    0.04613
 40 Cu   -0.00595    0.01685   -0.02980
 41 Cu    0.00613    0.00019   -0.01637
 42 Cu    0.00807    0.01609   -0.02550
 43 Cu   -0.00453   -0.00094    0.00109
 44 Cu    0.00091   -0.00092    0.00694
 45 Cu   -0.00123    0.00474    0.02510
 46 Cu   -0.00052    0.00189    0.02178
 47 Cu   -0.00263   -0.00548    0.01821
 48 H    -0.01664   -0.00072    0.00198
 49 H     0.04229    0.01693   -0.02682
 50 H    -0.02011    0.09463   -0.15528
 51 H    -0.08626   -0.06659   -0.21454
 52 H    -0.11422    0.24740    1.26412
 53 H     0.05264   -0.01629   -0.02709
 54 H     0.05302   -0.01192   -0.03364
 55 H    -0.07662    0.07280   -0.15066
 56 H     0.14982   -0.35573   -0.05047
 57 H     0.00873   -0.02626   -0.01368
 58 H     0.01952   -0.02464   -0.00429
 59 H     0.00658    0.00290   -0.00380
 60 H     0.00965   -0.00444   -0.02144
 61 H     0.02477    0.03072   -0.02209
 62 H     0.01135    0.01904   -0.02061
 63 H     0.04513    0.05864   -0.07291
 64 H     0.00773    0.01752   -0.00796
 65 O    -0.03334    0.00088    0.01732
 66 O    -0.08151   -0.33143   -0.36120
 67 O     0.00842    0.01428    0.00817
 68 O    -0.08773    0.18291   -0.42055
 69 O    -0.00608   -0.03454    0.02374
 70 O     0.01006    0.03799    0.03505
 71 O     0.10460   -0.04005   -0.03309
 72 O    -0.03810    0.06994    0.05610

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH   H  H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167864    1.503176   14.202100    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446811    3.719917   14.193137    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734344    1.502249   14.207716    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019502    3.718360   14.200830    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.306229    4.476570   16.301151    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.999053    2.271988   16.374728    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729484    4.466888   16.298296    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.446609    2.257193   16.327650    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732286    5.941050   14.204457    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018606    8.175408   14.194673    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301922    5.945955   14.201203    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583935    8.178443   14.194659    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589072    6.708608   16.294583    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294905    8.941164   16.303422    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016307    6.707930   16.288122    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.289550    1.503106   14.212890    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584723    3.719948   14.191817    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.153776    4.478817   16.278461    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582114    2.250784   16.294393    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163143    5.949679   14.191623    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447592    8.175329   14.189387    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729296    8.928301   16.284649    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442493    6.702914   16.289669    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160177    8.932236   16.282319    ( 0.0000,  0.0000,  0.0000)
  48 H      0.280467    1.248412   20.080556    ( 0.0000,  0.0000,  0.0000)
  49 H      7.190076    2.119478   19.044290    ( 0.0000,  0.0000,  0.0000)
  50 H      5.837108    2.155306   20.795182    ( 0.0000,  0.0000,  0.0000)
  51 H      2.913891    4.066650   19.508683    ( 0.0000,  0.0000,  0.0000)
  52 H      3.943715    3.595877   18.167455    ( 0.0000,  0.0000,  0.0000)
  53 H      0.769529    3.559418   20.055563    ( 0.0000,  0.0000,  0.0000)
  54 H      0.973760    4.735736   19.042239    ( 0.0000,  0.0000,  0.0000)
  55 H      4.483548    1.314939   20.713138    ( 0.0000,  0.0000,  0.0000)
  56 H      4.324080    3.142439   19.958220    ( 0.0000,  0.0000,  0.0000)
  57 H      0.421966    5.833860   20.834040    ( 0.0000,  0.0000,  0.0000)
  58 H      6.686747    6.531817   20.949290    ( 0.0000,  0.0000,  0.0000)
  59 H      2.815417    8.684093   20.055790    ( 0.0000,  0.0000,  0.0000)
  60 H      4.007306    8.762619   19.024594    ( 0.0000,  0.0000,  0.0000)
  61 H      0.610761    7.866886   20.421297    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974102    8.490248   18.984075    ( 0.0000,  0.0000,  0.0000)
  63 H      4.663826    5.590417   20.238870    ( 0.0000,  0.0000,  0.0000)
  64 H      4.518950    7.134488   20.527303    ( 0.0000,  0.0000,  0.0000)
  65 O      7.474535    2.132215   19.997939    ( 0.0000,  0.0000,  0.0000)
  66 O      3.899374    3.898729   19.231402    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096257    8.685204   19.951585    ( 0.0000,  0.0000,  0.0000)
  68 O      4.838410    2.244608   20.906816    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.029187    6.689751   21.067240    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833858    8.711566   20.002197    ( 0.0000,  0.0000,  0.0000)
  71 O      1.294517    4.424772   19.933215    ( 0.0000,  0.0000,  0.0000)
  72 O      4.989398    6.305704   20.836617    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:58:09  -4.87   +inf  -266.514461    3             
iter:   2  10:59:12  -5.45  -3.65  -266.514158    2             
iter:   3  11:00:15  -6.14  -3.73  -266.513284    2             
iter:   4  11:01:18  -5.22  -4.14  -266.513455    2             
iter:   5  11:02:21  -6.67  -4.23  -266.513259    2             
iter:   6  11:03:24  -6.20  -4.34  -266.513150    2             
iter:   7  11:04:27  -6.88  -4.70  -266.513152    2             
iter:   8  11:05:30  -7.68  -4.84  -266.513142    2             

Converged after 8 iterations.

Dipole moment: (36.073178, 25.001607, -0.125871) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.517884
Potential:     +465.196729
External:        +0.000000
XC:            -121.856550
Entropy (-ST):   -0.550616
Local:          +10.939871
--------------------------
Free energy:   -266.788450
Extrapolated:  -266.513142

Fermi level: -2.42260

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.66700    0.23003
  0   295     -2.63240    0.22268
  0   296     -2.60288    0.21462
  0   297     -2.46050    0.14841

  1   294     -2.73161    0.23912
  1   295     -2.70191    0.23558
  1   296     -2.66271    0.22923
  1   297     -2.54162    0.19170



Forces in eV/Ang:
  0 Cu    0.00057    0.00208    0.04128
  1 Cu    0.00181   -0.00076    0.04687
  2 Cu   -0.00084   -0.00090    0.04070
  3 Cu    0.00287    0.00099    0.04532
  4 Cu    0.00416    0.00531   -0.00676
  5 Cu    0.00238    0.02494   -0.01386
  6 Cu   -0.00426   -0.00064   -0.01513
  7 Cu    0.00079    0.02092    0.00191
  8 Cu   -0.01513   -0.00948   -0.01229
  9 Cu   -0.00932   -0.00600   -0.01204
 10 Cu   -0.00380   -0.00443   -0.00836
 11 Cu    0.00321   -0.00335   -0.00462
 12 Cu   -0.01652   -0.01575    0.01002
 13 Cu    0.04379   -0.06371   -0.14092
 14 Cu   -0.01246    0.05264   -0.21028
 15 Cu   -0.00087   -0.01260   -0.04782
 16 Cu   -0.00005    0.00167    0.04406
 17 Cu    0.00208    0.00100    0.03730
 18 Cu    0.00015    0.00144    0.04189
 19 Cu    0.00095    0.00047    0.04089
 20 Cu   -0.00319    0.00319   -0.01803
 21 Cu   -0.00264    0.01558   -0.00712
 22 Cu   -0.00761    0.01811   -0.02336
 23 Cu   -0.00122    0.02874   -0.04257
 24 Cu    0.00115    0.00044    0.00397
 25 Cu    0.00488    0.00133   -0.00290
 26 Cu   -0.00052   -0.00190    0.00511
 27 Cu    0.00040   -0.01249    0.00968
 28 Cu    0.00868   -0.01505    0.01326
 29 Cu   -0.00326   -0.00873    0.00872
 30 Cu    0.00185    0.00189    0.04445
 31 Cu   -0.00335   -0.00125    0.04042
 32 Cu   -0.00778    0.02855    0.02026
 33 Cu   -0.00313    0.00771   -0.03737
 34 Cu    0.02198   -0.01357   -0.02606
 35 Cu    0.00512    0.00101   -0.00282
 36 Cu    0.01575   -0.01074    0.02599
 37 Cu   -0.00139    0.00009    0.01846
 38 Cu    0.00170    0.00546    0.04187
 39 Cu   -0.00173   -0.00004    0.04384
 40 Cu   -0.00666    0.01684   -0.02870
 41 Cu    0.00593   -0.00103   -0.01644
 42 Cu    0.00866    0.01618   -0.02524
 43 Cu   -0.00493    0.00002    0.00017
 44 Cu   -0.00133   -0.00047    0.00532
 45 Cu   -0.00080    0.00778    0.02371
 46 Cu   -0.00080    0.00053    0.01702
 47 Cu   -0.00346   -0.00438    0.01287
 48 H    -0.01978    0.00356    0.00093
 49 H     0.03715    0.01610   -0.04343
 50 H    -0.01532    0.09243   -0.15572
 51 H    -0.08647   -0.06641   -0.21132
 52 H    -0.11421    0.24904    1.27255
 53 H     0.04787   -0.01720   -0.02494
 54 H     0.05322   -0.01284   -0.02785
 55 H    -0.07576    0.06898   -0.15164
 56 H     0.14765   -0.35724   -0.04945
 57 H    -0.00826    0.00606   -0.00536
 58 H    -0.00143   -0.02610   -0.00719
 59 H     0.00792    0.00285   -0.00321
 60 H     0.00584   -0.00601    0.00195
 61 H     0.02212    0.02967   -0.01986
 62 H     0.01320    0.02172   -0.00886
 63 H     0.06317    0.09873   -0.03931
 64 H    -0.00450    0.03870   -0.01648
 65 O    -0.02237   -0.00525    0.03665
 66 O    -0.08097   -0.33141   -0.36862
 67 O     0.00889    0.01453   -0.00565
 68 O    -0.09121    0.19231   -0.41970
 69 O     0.04033   -0.06848    0.01776
 70 O     0.01018    0.04331    0.00638
 71 O     0.10721   -0.03764   -0.03972
 72 O    -0.04753   -0.00345    0.02769

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH   H  H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167715    1.503163   14.202015    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446714    3.719957   14.193205    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734230    1.502269   14.207743    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019360    3.718368   14.201022    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.306046    4.476638   16.301049    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.998579    2.272216   16.375283    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729225    4.466722   16.298959    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.446274    2.257108   16.327570    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732174    5.940922   14.204594    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018475    8.175380   14.194617    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301825    5.945970   14.201151    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583794    8.178486   14.194629    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588853    6.708655   16.294468    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294651    8.941215   16.303369    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016138    6.708039   16.288004    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.289335    1.503141   14.213020    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584561    3.719951   14.191736    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.153494    4.478847   16.278333    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581871    2.250752   16.294229    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163001    5.949722   14.191506    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447434    8.175318   14.189315    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729056    8.928292   16.284533    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442246    6.702910   16.289547    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159887    8.932186   16.282264    ( 0.0000,  0.0000,  0.0000)
  48 H      0.281025    1.248135   20.080476    ( 0.0000,  0.0000,  0.0000)
  49 H      7.191017    2.119717   19.043863    ( 0.0000,  0.0000,  0.0000)
  50 H      5.839280    2.153177   20.795733    ( 0.0000,  0.0000,  0.0000)
  51 H      2.917544    4.066299   19.507787    ( 0.0000,  0.0000,  0.0000)
  52 H      3.947590    3.595836   18.164911    ( 0.0000,  0.0000,  0.0000)
  53 H      0.772317    3.558555   20.055321    ( 0.0000,  0.0000,  0.0000)
  54 H      0.976640    4.735203   19.042478    ( 0.0000,  0.0000,  0.0000)
  55 H      4.484906    1.313180   20.713279    ( 0.0000,  0.0000,  0.0000)
  56 H      4.326720    3.142204   19.956881    ( 0.0000,  0.0000,  0.0000)
  57 H      0.422250    5.832568   20.834678    ( 0.0000,  0.0000,  0.0000)
  58 H      6.686560    6.529125   20.949306    ( 0.0000,  0.0000,  0.0000)
  59 H      2.815644    8.683273   20.056034    ( 0.0000,  0.0000,  0.0000)
  60 H      4.006943    8.762134   19.024425    ( 0.0000,  0.0000,  0.0000)
  61 H      0.610839    7.865558   20.421498    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973837    8.488929   18.984367    ( 0.0000,  0.0000,  0.0000)
  63 H      4.664370    5.588920   20.238596    ( 0.0000,  0.0000,  0.0000)
  64 H      4.519340    7.132786   20.527447    ( 0.0000,  0.0000,  0.0000)
  65 O      7.476266    2.132054   19.998597    ( 0.0000,  0.0000,  0.0000)
  66 O      3.902886    3.898530   19.230561    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096094    8.684225   19.951657    ( 0.0000,  0.0000,  0.0000)
  68 O      4.840401    2.242557   20.907401    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.027983    6.686982   21.066864    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833818    8.710665   20.002107    ( 0.0000,  0.0000,  0.0000)
  71 O      1.296165    4.424924   19.934105    ( 0.0000,  0.0000,  0.0000)
  72 O      4.989560    6.303741   20.836233    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:07:31  -4.85   +inf  -266.509873    3             
iter:   2  11:08:35  -5.47  -3.64  -266.509146    2             
iter:   3  11:09:38  -6.28  -3.73  -266.508639    2             
iter:   4  11:10:41  -5.43  -4.13  -266.508686    3             
iter:   5  11:11:44  -6.68  -4.26  -266.508520    2             
iter:   6  11:12:47  -6.37  -4.40  -266.508467    2             
iter:   7  11:13:50  -6.46  -4.64  -266.508496    2             
iter:   8  11:14:54  -7.86  -4.73  -266.508495    2             

Converged after 8 iterations.

Dipole moment: (36.033221, 25.006981, -0.130304) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.612575
Potential:     +465.278200
External:        +0.000000
XC:            -121.841155
Entropy (-ST):   -0.550582
Local:          +10.942326
--------------------------
Free energy:   -266.783786
Extrapolated:  -266.508495

Fermi level: -2.42549

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.67008    0.23007
  0   295     -2.63516    0.22265
  0   296     -2.60564    0.21458
  0   297     -2.46334    0.14838

  1   294     -2.73464    0.23914
  1   295     -2.70482    0.23558
  1   296     -2.66559    0.22923
  1   297     -2.54448    0.19168



Forces in eV/Ang:
  0 Cu   -0.00030    0.00191    0.04430
  1 Cu    0.00137   -0.00064    0.04915
  2 Cu   -0.00025   -0.00127    0.04280
  3 Cu    0.00209    0.00102    0.04666
  4 Cu    0.00453    0.00522   -0.00473
  5 Cu    0.00326    0.02429   -0.01405
  6 Cu   -0.00432   -0.00040   -0.01242
  7 Cu    0.00062    0.02062    0.00390
  8 Cu   -0.01604   -0.00790   -0.01070
  9 Cu   -0.01014   -0.00603   -0.01148
 10 Cu   -0.00195   -0.00498   -0.00887
 11 Cu    0.00426   -0.00439   -0.00561
 12 Cu   -0.01338   -0.01564    0.01086
 13 Cu    0.04702   -0.06540   -0.14118
 14 Cu   -0.01468    0.05571   -0.21174
 15 Cu   -0.00389   -0.01227   -0.04624
 16 Cu    0.00091    0.00215    0.04605
 17 Cu    0.00267    0.00045    0.03980
 18 Cu   -0.00041    0.00159    0.04361
 19 Cu    0.00092    0.00057    0.04313
 20 Cu   -0.00380    0.00389   -0.01791
 21 Cu   -0.00222    0.01491   -0.00553
 22 Cu   -0.00760    0.01715   -0.02370
 23 Cu   -0.00105    0.02956   -0.04125
 24 Cu    0.00000    0.00139    0.00479
 25 Cu    0.00410    0.00043   -0.00228
 26 Cu   -0.00148   -0.00132    0.00596
 27 Cu    0.00158   -0.01250    0.01347
 28 Cu    0.00781   -0.01608    0.01592
 29 Cu   -0.00507   -0.00754    0.01126
 30 Cu    0.00212    0.00170    0.04743
 31 Cu   -0.00211   -0.00071    0.04233
 32 Cu   -0.00877    0.02855    0.02102
 33 Cu   -0.00372    0.00863   -0.03702
 34 Cu    0.02119   -0.01238   -0.02635
 35 Cu    0.00493   -0.00004   -0.00135
 36 Cu    0.01482   -0.01004    0.02904
 37 Cu   -0.00083    0.00141    0.02393
 38 Cu    0.00129    0.00536    0.04369
 39 Cu   -0.00228    0.00004    0.04636
 40 Cu   -0.00636    0.01712   -0.03004
 41 Cu    0.00590   -0.00012   -0.01599
 42 Cu    0.00802    0.01566   -0.02505
 43 Cu   -0.00431   -0.00153    0.00191
 44 Cu    0.00089   -0.00072    0.00722
 45 Cu   -0.00125    0.00425    0.02488
 46 Cu   -0.00008    0.00157    0.02044
 47 Cu   -0.00186   -0.00557    0.01671
 48 H    -0.01086   -0.01067    0.00264
 49 H     0.05257    0.01661    0.00637
 50 H    -0.02439    0.09082   -0.15457
 51 H    -0.08750   -0.06693   -0.20980
 52 H    -0.11478    0.25077    1.28414
 53 H     0.04920   -0.01054   -0.02421
 54 H     0.05215   -0.01268   -0.02675
 55 H    -0.07162    0.07224   -0.15090
 56 H     0.14518   -0.35703   -0.04999
 57 H     0.02795   -0.06137   -0.02451
 58 H     0.04200   -0.01861   -0.00237
 59 H     0.00056    0.00302   -0.00279
 60 H     0.00597   -0.00640    0.00448
 61 H     0.02532    0.03317   -0.02218
 62 H     0.01251    0.02153   -0.01328
 63 H     0.05584    0.08183   -0.05441
 64 H    -0.00476    0.03943   -0.01772
 65 O    -0.05020    0.00964   -0.02402
 66 O    -0.08194   -0.33776   -0.37987
 67 O     0.00415    0.00733    0.00154
 68 O    -0.08164    0.18814   -0.42621
 69 O    -0.05610   -0.00031    0.03467
 70 O     0.02096    0.04223    0.00450
 71 O     0.11217   -0.05541   -0.04943
 72 O    -0.03247    0.02082    0.04759

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH   H  H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167517    1.503188   14.201926    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446534    3.719995   14.193228    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734138    1.502268   14.207712    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019252    3.718351   14.201128    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305902    4.476698   16.300934    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.998068    2.272500   16.375916    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728872    4.466530   16.299591    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445831    2.257048   16.327545    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732041    5.940829   14.204737    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018304    8.175381   14.194550    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301698    5.945960   14.201107    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583613    8.178545   14.194599    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588637    6.708702   16.294381    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294342    8.941261   16.303327    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.015895    6.708177   16.287917    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.289086    1.503210   14.213120    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584382    3.719933   14.191672    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.153169    4.478871   16.278295    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581623    2.250759   16.294134    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162845    5.949706   14.191432    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447297    8.175301   14.189268    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728768    8.928178   16.284411    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441975    6.702907   16.289483    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159608    8.932108   16.282255    ( 0.0000,  0.0000,  0.0000)
  48 H      0.281886    1.247286   20.080406    ( 0.0000,  0.0000,  0.0000)
  49 H      7.192684    2.119995   19.044786    ( 0.0000,  0.0000,  0.0000)
  50 H      5.841403    2.150595   20.796353    ( 0.0000,  0.0000,  0.0000)
  51 H      2.922006    4.066048   19.507106    ( 0.0000,  0.0000,  0.0000)
  52 H      3.952225    3.596039   18.162031    ( 0.0000,  0.0000,  0.0000)
  53 H      0.775471    3.557761   20.054984    ( 0.0000,  0.0000,  0.0000)
  54 H      0.980005    4.734519   19.042796    ( 0.0000,  0.0000,  0.0000)
  55 H      4.486539    1.311112   20.713235    ( 0.0000,  0.0000,  0.0000)
  56 H      4.329564    3.141981   19.955492    ( 0.0000,  0.0000,  0.0000)
  57 H      0.423590    5.829124   20.834825    ( 0.0000,  0.0000,  0.0000)
  58 H      6.687572    6.526070   20.949444    ( 0.0000,  0.0000,  0.0000)
  59 H      2.815636    8.682316   20.056288    ( 0.0000,  0.0000,  0.0000)
  60 H      4.006403    8.761438   19.024632    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611013    7.864082   20.421736    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973535    8.487433   18.984736    ( 0.0000,  0.0000,  0.0000)
  63 H      4.665006    5.587042   20.238084    ( 0.0000,  0.0000,  0.0000)
  64 H      4.519649    7.131017   20.527467    ( 0.0000,  0.0000,  0.0000)
  65 O      7.477548    2.132324   19.997462    ( 0.0000,  0.0000,  0.0000)
  66 O      3.907210    3.898534   19.229388    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095770    8.682842   19.951756    ( 0.0000,  0.0000,  0.0000)
  68 O      4.842841    2.240034   20.908256    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.029151    6.685445   21.066926    ( 0.0000,  0.0000,  0.0000)
  70 O      3.834126    8.709670   20.001361    ( 0.0000,  0.0000,  0.0000)
  71 O      1.298214    4.424548   19.934635    ( 0.0000,  0.0000,  0.0000)
  72 O      4.990040    6.301152   20.836112    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:18:42  -4.64   +inf  -266.504102    3             
iter:   2  11:19:45  -5.84  -3.78  -266.503573    3             
iter:   3  11:20:48  -6.19  -3.87  -266.503199    2             
iter:   4  11:21:51  -5.27  -3.98  -266.503186    3             
iter:   5  11:22:55  -6.27  -4.13  -266.503072    3             
iter:   6  11:23:58  -6.20  -4.34  -266.502910    2             
iter:   7  11:25:01  -5.99  -4.51  -266.502946    2             
iter:   8  11:26:04  -7.24  -4.62  -266.502907    2             
iter:   9  11:27:07  -7.00  -4.71  -266.502915    2             
iter:  10  11:28:10  -7.69  -4.76  -266.502897    2             

Converged after 10 iterations.

Dipole moment: (36.155629, 25.017016, -0.133396) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.613217
Potential:     +465.282888
External:        +0.000000
XC:            -121.842936
Entropy (-ST):   -0.550574
Local:          +10.945655
--------------------------
Free energy:   -266.778184
Extrapolated:  -266.502897

Fermi level: -2.42838

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.67331    0.23013
  0   295     -2.63788    0.22260
  0   296     -2.60836    0.21453
  0   297     -2.46624    0.14838

  1   294     -2.73779    0.23916
  1   295     -2.70779    0.23559
  1   296     -2.66852    0.22923
  1   297     -2.54711    0.19156



Forces in eV/Ang:
  0 Cu    0.00007    0.00196    0.04232
  1 Cu    0.00165   -0.00078    0.04784
  2 Cu   -0.00047   -0.00113    0.04115
  3 Cu    0.00246    0.00092    0.04567
  4 Cu    0.00424    0.00523   -0.00607
  5 Cu    0.00288    0.02468   -0.01482
  6 Cu   -0.00452   -0.00064   -0.01435
  7 Cu    0.00055    0.02086    0.00214
  8 Cu   -0.01487   -0.00868   -0.01025
  9 Cu   -0.00935   -0.00632   -0.01122
 10 Cu   -0.00353   -0.00444   -0.00749
 11 Cu    0.00299   -0.00366   -0.00482
 12 Cu   -0.01551   -0.01641    0.01257
 13 Cu    0.04772   -0.06638   -0.14142
 14 Cu   -0.01289    0.05603   -0.21415
 15 Cu   -0.00319   -0.01374   -0.04576
 16 Cu    0.00052    0.00192    0.04467
 17 Cu    0.00246    0.00073    0.03794
 18 Cu   -0.00026    0.00162    0.04237
 19 Cu    0.00087    0.00061    0.04158
 20 Cu   -0.00373    0.00343   -0.01882
 21 Cu   -0.00266    0.01526   -0.00677
 22 Cu   -0.00775    0.01758   -0.02449
 23 Cu   -0.00126    0.02896   -0.04151
 24 Cu    0.00049    0.00093    0.00487
 25 Cu    0.00436    0.00088   -0.00210
 26 Cu   -0.00090   -0.00185    0.00587
 27 Cu    0.00046   -0.01226    0.01451
 28 Cu    0.00822   -0.01431    0.01744
 29 Cu   -0.00397   -0.00892    0.01264
 30 Cu    0.00197    0.00176    0.04553
 31 Cu   -0.00274   -0.00101    0.04094
 32 Cu   -0.00868    0.02884    0.02000
 33 Cu   -0.00357    0.00831   -0.03797
 34 Cu    0.02145   -0.01294   -0.02549
 35 Cu    0.00526    0.00066   -0.00117
 36 Cu    0.01450   -0.01082    0.02832
 37 Cu   -0.00194    0.00051    0.02232
 38 Cu    0.00155    0.00549    0.04223
 39 Cu   -0.00201    0.00002    0.04448
 40 Cu   -0.00667    0.01694   -0.03018
 41 Cu    0.00580   -0.00085   -0.01669
 42 Cu    0.00833    0.01598   -0.02579
 43 Cu   -0.00450   -0.00089    0.00184
 44 Cu   -0.00025   -0.00045    0.00678
 45 Cu   -0.00073    0.00725    0.02563
 46 Cu   -0.00025    0.00105    0.02090
 47 Cu   -0.00300   -0.00365    0.01711
 48 H    -0.02508    0.01354   -0.00163
 49 H     0.02800    0.01454   -0.07280
 50 H    -0.01797    0.09031   -0.15491
 51 H    -0.08453   -0.06651   -0.21213
 52 H    -0.11736    0.25127    1.29198
 53 H     0.03898   -0.01667   -0.02097
 54 H     0.04457   -0.00687   -0.03728
 55 H    -0.06864    0.07573   -0.14872
 56 H     0.14367   -0.35307   -0.05285
 57 H    -0.02184    0.03446   -0.00023
 58 H    -0.02103   -0.02465   -0.01019
 59 H     0.01482    0.00302   -0.00437
 60 H     0.01380   -0.00505   -0.03761
 61 H     0.02168    0.03345   -0.02167
 62 H     0.01158    0.01970   -0.02269
 63 H     0.05034    0.07318   -0.06261
 64 H     0.00925    0.01410   -0.00902
 65 O    -0.00624   -0.02112    0.07542
 66 O    -0.08726   -0.34354   -0.37752
 67 O     0.00975    0.01425    0.01361
 68 O    -0.09208    0.18764   -0.43055
 69 O     0.08331   -0.09934    0.01235
 70 O    -0.00418    0.03869    0.05690
 71 O     0.12148   -0.04529   -0.03475
 72 O    -0.05346    0.05716    0.04386

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH   H  H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167316    1.503208   14.201862    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446310    3.720018   14.193220    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733993    1.502270   14.207700    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019116    3.718342   14.201178    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305678    4.476710   16.300918    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.997538    2.272830   16.376665    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728528    4.466302   16.300140    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445290    2.256934   16.327583    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731877    5.940749   14.204884    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018115    8.175393   14.194501    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301544    5.945941   14.201107    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583422    8.178586   14.194584    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588365    6.708757   16.294389    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293996    8.941391   16.303376    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.015617    6.708270   16.287940    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.288817    1.503283   14.213247    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584199    3.719926   14.191661    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152797    4.478848   16.278353    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581312    2.250756   16.294056    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162671    5.949655   14.191423    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447122    8.175292   14.189251    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728454    8.928107   16.284320    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441681    6.702865   16.289515    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159281    8.932090   16.282315    ( 0.0000,  0.0000,  0.0000)
  48 H      0.282352    1.246973   20.080154    ( 0.0000,  0.0000,  0.0000)
  49 H      7.193982    2.120245   19.043385    ( 0.0000,  0.0000,  0.0000)
  50 H      5.843682    2.147432   20.797016    ( 0.0000,  0.0000,  0.0000)
  51 H      2.927608    4.065845   19.506782    ( 0.0000,  0.0000,  0.0000)
  52 H      3.957725    3.596468   18.158915    ( 0.0000,  0.0000,  0.0000)
  53 H      0.778532    3.556803   20.054714    ( 0.0000,  0.0000,  0.0000)
  54 H      0.983518    4.733962   19.042703    ( 0.0000,  0.0000,  0.0000)
  55 H      4.488613    1.308797   20.713086    ( 0.0000,  0.0000,  0.0000)
  56 H      4.332558    3.141931   19.954255    ( 0.0000,  0.0000,  0.0000)
  57 H      0.423807    5.827758   20.835522    ( 0.0000,  0.0000,  0.0000)
  58 H      6.687009    6.522359   20.949337    ( 0.0000,  0.0000,  0.0000)
  59 H      2.816067    8.681210   20.056473    ( 0.0000,  0.0000,  0.0000)
  60 H      4.006081    8.760584   19.023079    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611135    7.862477   20.422033    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973154    8.485677   18.984703    ( 0.0000,  0.0000,  0.0000)
  63 H      4.665410    5.584112   20.236783    ( 0.0000,  0.0000,  0.0000)
  64 H      4.520621    7.127831   20.527817    ( 0.0000,  0.0000,  0.0000)
  65 O      7.480398    2.131589   19.999107    ( 0.0000,  0.0000,  0.0000)
  66 O      3.912307    3.898518   19.228319    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095549    8.681358   19.952522    ( 0.0000,  0.0000,  0.0000)
  68 O      4.845140    2.236780   20.909296    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.026503    6.680736   21.066434    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833560    8.708380   20.002594    ( 0.0000,  0.0000,  0.0000)
  71 O      1.301150    4.424011   19.935475    ( 0.0000,  0.0000,  0.0000)
  72 O      4.989909    6.299910   20.836215    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:31:14  -4.52   +inf  -266.497063    3             
iter:   2  11:32:17  -5.50  -3.61  -266.496984    2             
iter:   3  11:33:21  -6.17  -3.69  -266.496469    2             
iter:   4  11:34:24  -5.60  -3.85  -266.496334    3             
iter:   5  11:35:27  -6.34  -3.98  -266.496256    3             
iter:   6  11:36:30  -6.54  -4.14  -266.496193    3             
iter:   7  11:37:33  -6.55  -4.40  -266.496110    2             
iter:   8  11:38:36  -7.28  -4.41  -266.496112    2             
iter:   9  11:39:39  -7.08  -4.54  -266.496150    2             
iter:  10  11:40:42  -8.58  -4.89  -266.496148    2             

Converged after 10 iterations.

Dipole moment: (36.029157, 25.026441, -0.140699) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.833890
Potential:     +465.454269
External:        +0.000000
XC:            -121.783344
Entropy (-ST):   -0.550566
Local:          +10.942100
--------------------------
Free energy:   -266.771431
Extrapolated:  -266.496148

Fermi level: -2.43421

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.67945    0.23018
  0   295     -2.64358    0.22257
  0   296     -2.61406    0.21449
  0   297     -2.47206    0.14838

  1   294     -2.74386    0.23919
  1   295     -2.71361    0.23559
  1   296     -2.67437    0.22924
  1   297     -2.55272    0.19147



Forces in eV/Ang:
  0 Cu    0.00003    0.00187    0.04253
  1 Cu    0.00162   -0.00080    0.04825
  2 Cu   -0.00042   -0.00134    0.04119
  3 Cu    0.00256    0.00085    0.04596
  4 Cu    0.00437    0.00517   -0.00570
  5 Cu    0.00318    0.02474   -0.01479
  6 Cu   -0.00497   -0.00084   -0.01418
  7 Cu    0.00038    0.02107    0.00233
  8 Cu   -0.01436   -0.00866   -0.00956
  9 Cu   -0.00809   -0.00674   -0.00981
 10 Cu   -0.00337   -0.00391   -0.00615
 11 Cu    0.00196   -0.00404   -0.00401
 12 Cu   -0.01770   -0.01528    0.01250
 13 Cu    0.04659   -0.06570   -0.14393
 14 Cu   -0.01304    0.05712   -0.21527
 15 Cu   -0.00092   -0.01225   -0.04773
 16 Cu    0.00046    0.00206    0.04498
 17 Cu    0.00249    0.00081    0.03786
 18 Cu   -0.00029    0.00179    0.04281
 19 Cu    0.00083    0.00064    0.04180
 20 Cu   -0.00420    0.00349   -0.01897
 21 Cu   -0.00304    0.01523   -0.00660
 22 Cu   -0.00801    0.01748   -0.02478
 23 Cu   -0.00115    0.02864   -0.04097
 24 Cu    0.00035    0.00116    0.00523
 25 Cu    0.00368    0.00093   -0.00171
 26 Cu   -0.00114   -0.00160    0.00621
 27 Cu    0.00065   -0.01290    0.01383
 28 Cu    0.00743   -0.01538    0.01612
 29 Cu   -0.00481   -0.01079    0.01275
 30 Cu    0.00197    0.00165    0.04571
 31 Cu   -0.00280   -0.00112    0.04113
 32 Cu   -0.00919    0.02903    0.02017
 33 Cu   -0.00365    0.00833   -0.03808
 34 Cu    0.02082   -0.01299   -0.02569
 35 Cu    0.00509    0.00038   -0.00096
 36 Cu    0.01648   -0.00952    0.02832
 37 Cu   -0.00225    0.00116    0.02366
 38 Cu    0.00165    0.00569    0.04236
 39 Cu   -0.00200    0.00001    0.04450
 40 Cu   -0.00662    0.01689   -0.03044
 41 Cu    0.00583   -0.00098   -0.01663
 42 Cu    0.00864    0.01600   -0.02584
 43 Cu   -0.00388   -0.00081    0.00264
 44 Cu    0.00023   -0.00026    0.00724
 45 Cu   -0.00070    0.00736    0.02665
 46 Cu    0.00043   -0.00037    0.02169
 47 Cu   -0.00209   -0.00476    0.01582
 48 H     0.00397   -0.03131    0.00649
 49 H     0.06743    0.01620    0.05840
 50 H    -0.02180    0.08983   -0.15208
 51 H    -0.09509   -0.06510   -0.21476
 52 H    -0.11926    0.25158    1.30243
 53 H     0.04432   -0.01075   -0.01917
 54 H     0.05341   -0.01526   -0.01037
 55 H    -0.07535    0.05967   -0.14950
 56 H     0.14576   -0.35420   -0.05684
 57 H     0.05664   -0.11271   -0.04059
 58 H     0.07994   -0.00937    0.00269
 59 H    -0.01903    0.00233    0.00114
 60 H    -0.00561   -0.01131    0.07744
 61 H     0.02549    0.02916   -0.02051
 62 H     0.01624    0.02673    0.01434
 63 H     0.07827    0.13390   -0.01291
 64 H    -0.03068    0.08366   -0.03488
 65 O    -0.08699    0.02999   -0.08512
 66 O    -0.08264   -0.34293   -0.37656
 67 O     0.00265    0.00434   -0.03018
 68 O    -0.07533    0.20513   -0.43168
 69 O    -0.13189    0.04793    0.04808
 70 O     0.05496    0.04732   -0.08112
 71 O     0.11367   -0.05555   -0.07302
 72 O    -0.02734   -0.08251    0.02142

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH   H  H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167322    1.503204   14.201873    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446317    3.720011   14.193230    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733984    1.502278   14.207718    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019099    3.718341   14.201175    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305636    4.476709   16.300935    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.997523    2.272851   16.376665    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728536    4.466301   16.300119    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445290    2.256932   16.327562    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731872    5.940747   14.204890    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018111    8.175397   14.194510    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301531    5.945940   14.201123    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583420    8.178583   14.194591    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588355    6.708752   16.294394    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293982    8.941398   16.303374    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.015602    6.708242   16.287957    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.288808    1.503282   14.213252    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584196    3.719926   14.191676    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152809    4.478849   16.278366    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581296    2.250759   16.294064    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162675    5.949650   14.191445    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447118    8.175295   14.189262    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728451    8.928119   16.284330    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441685    6.702842   16.289533    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159278    8.932090   16.282308    ( 0.0000,  0.0000,  0.0000)
  48 H      0.282533    1.246664   20.080197    ( 0.0000,  0.0000,  0.0000)
  49 H      7.194278    2.120260   19.044143    ( 0.0000,  0.0000,  0.0000)
  50 H      5.843649    2.147309   20.797052    ( 0.0000,  0.0000,  0.0000)
  51 H      2.927739    4.065852   19.506867    ( 0.0000,  0.0000,  0.0000)
  52 H      3.957901    3.596500   18.158944    ( 0.0000,  0.0000,  0.0000)
  53 H      0.778548    3.556823   20.054752    ( 0.0000,  0.0000,  0.0000)
  54 H      0.983625    4.733910   19.042878    ( 0.0000,  0.0000,  0.0000)
  55 H      4.488619    1.308567   20.713058    ( 0.0000,  0.0000,  0.0000)
  56 H      4.332616    3.141929   19.954319    ( 0.0000,  0.0000,  0.0000)
  57 H      0.424292    5.826857   20.835264    ( 0.0000,  0.0000,  0.0000)
  58 H      6.687606    6.522381   20.949402    ( 0.0000,  0.0000,  0.0000)
  59 H      2.815831    8.681177   20.056512    ( 0.0000,  0.0000,  0.0000)
  60 H      4.005938    8.760492   19.023843    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611161    7.862420   20.422055    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973188    8.485703   18.984980    ( 0.0000,  0.0000,  0.0000)
  63 H      4.665644    5.584503   20.237122    ( 0.0000,  0.0000,  0.0000)
  64 H      4.520364    7.128229   20.527635    ( 0.0000,  0.0000,  0.0000)
  65 O      7.479943    2.131867   19.998164    ( 0.0000,  0.0000,  0.0000)
  66 O      3.912527    3.898517   19.228441    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095505    8.681247   19.952237    ( 0.0000,  0.0000,  0.0000)
  68 O      4.845257    2.236794   20.909328    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.027695    6.681448   21.066651    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833948    8.708406   20.001658    ( 0.0000,  0.0000,  0.0000)
  71 O      1.301267    4.423883   19.935174    ( 0.0000,  0.0000,  0.0000)
  72 O      4.990032    6.298809   20.836029    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:42:47  -5.44   +inf  -266.497254    2             
iter:   2  11:43:50  -5.88  -3.84  -266.496904    2             
iter:   3  11:44:53  -6.67  -3.89  -266.496747    2             
iter:   4  11:45:56  -5.90  -4.27  -266.496685    3             
iter:   5  11:47:00  -6.78  -4.34  -266.496594    2             
iter:   6  11:48:03  -6.77  -4.56  -266.496593    2             
iter:   7  11:49:06  -6.94  -4.75  -266.496625    2             
iter:   8  11:50:09  -7.81  -4.90  -266.496619    2             

Converged after 8 iterations.

Dipole moment: (36.110315, 25.023456, -0.139974) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.704788
Potential:     +465.348117
External:        +0.000000
XC:            -121.816552
Entropy (-ST):   -0.550533
Local:          +10.951870
--------------------------
Free energy:   -266.771886
Extrapolated:  -266.496619

Fermi level: -2.43322

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.67845    0.23018
  0   295     -2.64254    0.22256
  0   296     -2.61309    0.21450
  0   297     -2.47106    0.14837

  1   294     -2.74284    0.23918
  1   295     -2.71262    0.23559
  1   296     -2.67336    0.22923
  1   297     -2.55188    0.19153



Forces in eV/Ang:
  0 Cu    0.00065    0.00247    0.04287
  1 Cu    0.00164   -0.00067    0.04767
  2 Cu   -0.00091   -0.00059    0.04253
  3 Cu    0.00306    0.00116    0.04657
  4 Cu    0.00370    0.00551   -0.00522
  5 Cu    0.00204    0.02462   -0.01327
  6 Cu   -0.00470   -0.00058   -0.01371
  7 Cu    0.00058    0.02083    0.00276
  8 Cu   -0.01461   -0.00961   -0.00966
  9 Cu   -0.00868   -0.00683   -0.01034
 10 Cu   -0.00454   -0.00378   -0.00589
 11 Cu    0.00211   -0.00336   -0.00344
 12 Cu   -0.01793   -0.01690    0.01451
 13 Cu    0.04662   -0.06563   -0.13946
 14 Cu   -0.01159    0.05454   -0.21333
 15 Cu   -0.00117   -0.01328   -0.04501
 16 Cu   -0.00048    0.00150    0.04513
 17 Cu    0.00183    0.00101    0.03940
 18 Cu    0.00047    0.00109    0.04295
 19 Cu    0.00104    0.00019    0.04211
 20 Cu   -0.00316    0.00328   -0.01729
 21 Cu   -0.00295    0.01535   -0.00565
 22 Cu   -0.00786    0.01816   -0.02285
 23 Cu   -0.00116    0.02860   -0.04182
 24 Cu    0.00130    0.00033    0.00539
 25 Cu    0.00484    0.00147   -0.00184
 26 Cu   -0.00022   -0.00225    0.00608
 27 Cu   -0.00035   -0.01191    0.01381
 28 Cu    0.00826   -0.01382    0.01742
 29 Cu   -0.00304   -0.01008    0.01312
 30 Cu    0.00186    0.00217    0.04586
 31 Cu   -0.00331   -0.00121    0.04141
 32 Cu   -0.00828    0.02829    0.02149
 33 Cu   -0.00327    0.00812   -0.03684
 34 Cu    0.02196   -0.01344   -0.02465
 35 Cu    0.00536    0.00108   -0.00074
 36 Cu    0.01530   -0.01159    0.02833
 37 Cu   -0.00249    0.00032    0.02427
 38 Cu    0.00182    0.00515    0.04344
 39 Cu   -0.00153   -0.00007    0.04581
 40 Cu   -0.00719    0.01719   -0.02792
 41 Cu    0.00535   -0.00127   -0.01531
 42 Cu    0.00838    0.01598   -0.02415
 43 Cu   -0.00522    0.00018    0.00152
 44 Cu   -0.00182   -0.00026    0.00663
 45 Cu   -0.00079    0.00961    0.02633
 46 Cu   -0.00062    0.00068    0.02086
 47 Cu   -0.00325   -0.00306    0.01606
 48 H    -0.01180   -0.00537    0.00229
 49 H     0.04465    0.01504   -0.01191
 50 H    -0.01863    0.09188   -0.15293
 51 H    -0.09450   -0.06488   -0.21549
 52 H    -0.12158    0.25133    1.30409
 53 H     0.04058   -0.01147   -0.01937
 54 H     0.04545   -0.00941   -0.02552
 55 H    -0.07267    0.07017   -0.14713
 56 H     0.14439   -0.35229   -0.05731
 57 H     0.01423   -0.03324   -0.01987
 58 H     0.02508   -0.01564   -0.00359
 59 H     0.00390    0.00305   -0.00163
 60 H     0.00757   -0.00733    0.00688
 61 H     0.02441    0.03218   -0.02183
 62 H     0.01338    0.02278   -0.01012
 63 H     0.05678    0.09012   -0.05015
 64 H    -0.00538    0.03969   -0.01816
 65 O    -0.04346    0.00317   -0.00120
 66 O    -0.08433   -0.33973   -0.37542
 67 O     0.00926    0.01035   -0.00142
 68 O    -0.08268    0.18918   -0.42858
 69 O    -0.02112   -0.03121    0.03124
 70 O     0.01806    0.03831    0.00497
 71 O     0.11948   -0.05354   -0.05200
 72 O    -0.04087    0.01535    0.04148

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH   H  H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167330    1.503187   14.201895    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446325    3.719997   14.193245    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733950    1.502295   14.207759    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019065    3.718347   14.201177    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305542    4.476690   16.300997    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.997492    2.272896   16.376719    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728572    4.466269   16.300100    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445285    2.256916   16.327547    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731862    5.940742   14.204895    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018112    8.175394   14.194532    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301517    5.945944   14.201153    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583424    8.178569   14.194604    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588322    6.708751   16.294407    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293961    8.941429   16.303386    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.015591    6.708188   16.287998    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.288801    1.503276   14.213275    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584194    3.719935   14.191712    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152821    4.478830   16.278393    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581260    2.250754   16.294089    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162668    5.949650   14.191480    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447087    8.175301   14.189278    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728443    8.928168   16.284348    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441684    6.702804   16.289563    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159261    8.932110   16.282296    ( 0.0000,  0.0000,  0.0000)
  48 H      0.282743    1.246296   20.080240    ( 0.0000,  0.0000,  0.0000)
  49 H      7.194654    2.120280   19.044963    ( 0.0000,  0.0000,  0.0000)
  50 H      5.843624    2.147063   20.797123    ( 0.0000,  0.0000,  0.0000)
  51 H      2.928038    4.065872   19.507045    ( 0.0000,  0.0000,  0.0000)
  52 H      3.958261    3.596563   18.159006    ( 0.0000,  0.0000,  0.0000)
  53 H      0.778542    3.556862   20.054831    ( 0.0000,  0.0000,  0.0000)
  54 H      0.983768    4.733864   19.043081    ( 0.0000,  0.0000,  0.0000)
  55 H      4.488667    1.308194   20.713030    ( 0.0000,  0.0000,  0.0000)
  56 H      4.332728    3.141950   19.954452    ( 0.0000,  0.0000,  0.0000)
  57 H      0.424861    5.825808   20.834940    ( 0.0000,  0.0000,  0.0000)
  58 H      6.688273    6.522355   20.949472    ( 0.0000,  0.0000,  0.0000)
  59 H      2.815591    8.681116   20.056563    ( 0.0000,  0.0000,  0.0000)
  60 H      4.005784    8.760341   19.024649    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611203    7.862328   20.422088    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973227    8.485711   18.985287    ( 0.0000,  0.0000,  0.0000)
  63 H      4.665890    5.584813   20.237404    ( 0.0000,  0.0000,  0.0000)
  64 H      4.520115    7.128556   20.527441    ( 0.0000,  0.0000,  0.0000)
  65 O      7.479466    2.132153   19.997101    ( 0.0000,  0.0000,  0.0000)
  66 O      3.912986    3.898553   19.228724    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095489    8.681080   19.951961    ( 0.0000,  0.0000,  0.0000)
  68 O      4.845419    2.236625   20.909439    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.029015    6.682092   21.066929    ( 0.0000,  0.0000,  0.0000)
  70 O      3.834349    8.708354   20.000664    ( 0.0000,  0.0000,  0.0000)
  71 O      1.301586    4.423623   19.934768    ( 0.0000,  0.0000,  0.0000)
  72 O      4.990144    6.297611   20.835873    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:51:51  -5.24   +inf  -266.496473    3             
iter:   2  11:52:55  -6.21  -3.89  -266.496287    3             
iter:   3  11:53:58  -6.50  -4.06  -266.496120    2             
iter:   4  11:55:01  -6.08  -4.10  -266.496090    2             
iter:   5  11:56:04  -6.37  -4.29  -266.496017    3             
iter:   6  11:57:07  -6.57  -4.55  -266.495974    2             
iter:   7  11:58:10  -6.79  -4.74  -266.495985    2             
iter:   8  11:59:14  -8.00  -4.83  -266.495976    2             

Converged after 8 iterations.

Dipole moment: (36.199681, 25.017738, -0.138086) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.625475
Potential:     +465.293932
External:        +0.000000
XC:            -121.843390
Entropy (-ST):   -0.550570
Local:          +10.954243
--------------------------
Free energy:   -266.771261
Extrapolated:  -266.495976

Fermi level: -2.43217

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.67752    0.23020
  0   295     -2.64151    0.22256
  0   296     -2.61201    0.21449
  0   297     -2.47003    0.14839

  1   294     -2.74184    0.23919
  1   295     -2.71157    0.23559
  1   296     -2.67234    0.22924
  1   297     -2.55068    0.19147



Forces in eV/Ang:
  0 Cu   -0.00038    0.00144    0.04272
  1 Cu    0.00176   -0.00098    0.04893
  2 Cu   -0.00037   -0.00188    0.04099
  3 Cu    0.00205    0.00059    0.04603
  4 Cu    0.00455    0.00508   -0.00615
  5 Cu    0.00337    0.02444   -0.01556
  6 Cu   -0.00478   -0.00088   -0.01424
  7 Cu    0.00047    0.02085    0.00238
  8 Cu   -0.01529   -0.00835   -0.01035
  9 Cu   -0.00886   -0.00617   -0.01105
 10 Cu   -0.00239   -0.00481   -0.00749
 11 Cu    0.00295   -0.00431   -0.00568
 12 Cu   -0.01675   -0.01621    0.01265
 13 Cu    0.04592   -0.06622   -0.14296
 14 Cu   -0.01372    0.05578   -0.21222
 15 Cu   -0.00119   -0.01234   -0.04555
 16 Cu    0.00114    0.00250    0.04540
 17 Cu    0.00295    0.00087    0.03768
 18 Cu   -0.00076    0.00229    0.04321
 19 Cu    0.00089    0.00096    0.04216
 20 Cu   -0.00435    0.00346   -0.01950
 21 Cu   -0.00290    0.01553   -0.00695
 22 Cu   -0.00795    0.01752   -0.02543
 23 Cu   -0.00137    0.02950   -0.04198
 24 Cu    0.00003    0.00124    0.00482
 25 Cu    0.00373    0.00110   -0.00310
 26 Cu   -0.00189   -0.00141    0.00544
 27 Cu    0.00093   -0.01228    0.01441
 28 Cu    0.00709   -0.01500    0.01482
 29 Cu   -0.00510   -0.00913    0.01210
 30 Cu    0.00233    0.00123    0.04614
 31 Cu   -0.00243   -0.00123    0.04139
 32 Cu   -0.00953    0.02904    0.01961
 33 Cu   -0.00406    0.00857   -0.03860
 34 Cu    0.02058   -0.01305   -0.02626
 35 Cu    0.00474    0.00022   -0.00186
 36 Cu    0.01625   -0.01027    0.02782
 37 Cu   -0.00172    0.00075    0.02001
 38 Cu    0.00146    0.00614    0.04229
 39 Cu   -0.00251    0.00013    0.04442
 40 Cu   -0.00656    0.01659   -0.03144
 41 Cu    0.00589   -0.00094   -0.01700
 42 Cu    0.00839    0.01633   -0.02649
 43 Cu   -0.00385   -0.00086    0.00136
 44 Cu    0.00116   -0.00087    0.00665
 45 Cu   -0.00051    0.00769    0.02315
 46 Cu    0.00024    0.00039    0.02153
 47 Cu   -0.00231   -0.00426    0.01538
 48 H    -0.02819    0.02110   -0.00350
 49 H     0.02066    0.01387   -0.09149
 50 H    -0.01373    0.09185   -0.15387
 51 H    -0.08886   -0.06533   -0.21682
 52 H    -0.12105    0.25202    1.30607
 53 H     0.03927   -0.01281   -0.02117
 54 H     0.04040   -0.00486   -0.04205
 55 H    -0.06827    0.07940   -0.14552
 56 H     0.14551   -0.35207   -0.05731
 57 H    -0.03188    0.05080    0.00271
 58 H    -0.03520   -0.02477   -0.01096
 59 H     0.02670    0.00326   -0.00608
 60 H     0.02059   -0.00375   -0.06978
 61 H     0.02090    0.03325   -0.02217
 62 H     0.01022    0.01726   -0.03539
 63 H     0.03661    0.04506   -0.08717
 64 H     0.02104   -0.00787   -0.00156
 65 O    -0.00120   -0.02421    0.08225
 66 O    -0.09094   -0.33784   -0.37602
 67 O     0.01515    0.01663    0.02609
 68 O    -0.09146    0.17746   -0.42592
 69 O     0.09056   -0.10080    0.01467
 70 O    -0.01885    0.03040    0.08506
 71 O     0.12180   -0.05157   -0.03206
 72 O    -0.05468    0.10339    0.06017

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH   H  H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167329    1.503187   14.201896    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446325    3.719997   14.193244    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733950    1.502295   14.207760    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019063    3.718346   14.201172    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305535    4.476688   16.301001    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.997487    2.272900   16.376721    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728572    4.466266   16.300102    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445283    2.256914   16.327546    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731860    5.940743   14.204894    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018110    8.175395   14.194533    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301515    5.945944   14.201153    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583422    8.178568   14.194603    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588320    6.708751   16.294409    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293957    8.941431   16.303383    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.015587    6.708185   16.288000    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.288798    1.503276   14.213275    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584192    3.719935   14.191713    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152823    4.478829   16.278394    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581257    2.250754   16.294083    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162669    5.949649   14.191482    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447088    8.175300   14.189279    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728442    8.928171   16.284343    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441685    6.702800   16.289567    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159260    8.932111   16.282294    ( 0.0000,  0.0000,  0.0000)
  48 H      0.282714    1.246340   20.080227    ( 0.0000,  0.0000,  0.0000)
  49 H      7.194620    2.120278   19.044806    ( 0.0000,  0.0000,  0.0000)
  50 H      5.843638    2.147038   20.797128    ( 0.0000,  0.0000,  0.0000)
  51 H      2.928086    4.065873   19.507060    ( 0.0000,  0.0000,  0.0000)
  52 H      3.958302    3.596572   18.159020    ( 0.0000,  0.0000,  0.0000)
  53 H      0.778536    3.556863   20.054835    ( 0.0000,  0.0000,  0.0000)
  54 H      0.983766    4.733874   19.043051    ( 0.0000,  0.0000,  0.0000)
  55 H      4.488686    1.308186   20.713033    ( 0.0000,  0.0000,  0.0000)
  56 H      4.332744    3.141952   19.954465    ( 0.0000,  0.0000,  0.0000)
  57 H      0.424784    5.825950   20.834973    ( 0.0000,  0.0000,  0.0000)
  58 H      6.688162    6.522326   20.949457    ( 0.0000,  0.0000,  0.0000)
  59 H      2.815639    8.681110   20.056556    ( 0.0000,  0.0000,  0.0000)
  60 H      4.005810    8.760336   19.024490    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611199    7.862323   20.422089    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973221    8.485695   18.985239    ( 0.0000,  0.0000,  0.0000)
  63 H      4.665848    5.584696   20.237310    ( 0.0000,  0.0000,  0.0000)
  64 H      4.520174    7.128437   20.527475    ( 0.0000,  0.0000,  0.0000)
  65 O      7.479551    2.132096   19.997254    ( 0.0000,  0.0000,  0.0000)
  66 O      3.913021    3.898563   19.228754    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095508    8.681082   19.952023    ( 0.0000,  0.0000,  0.0000)
  68 O      4.845409    2.236561   20.909459    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.028811    6.681935   21.066908    ( 0.0000,  0.0000,  0.0000)
  70 O      3.834271    8.708320   20.000827    ( 0.0000,  0.0000,  0.0000)
  71 O      1.301633    4.423598   19.934788    ( 0.0000,  0.0000,  0.0000)
  72 O      4.990113    6.297785   20.835922    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:00:56  -5.48   +inf  -266.496788    2             
iter:   2  12:01:59  -5.97  -4.00  -266.496315    2             
iter:   3  12:03:03  -6.77  -4.04  -266.496151    2             
iter:   4  12:04:06  -6.26  -4.58  -266.496068    2             
iter:   5  12:05:09  -7.16  -5.05  -266.496077    2             
iter:   6  12:06:12  -7.91  -5.12  -266.496088    2             

Converged after 6 iterations.

Dipole moment: (36.186286, 25.017904, -0.138555) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.630013
Potential:     +465.299726
External:        +0.000000
XC:            -121.836983
Entropy (-ST):   -0.550542
Local:          +10.946453
--------------------------
Free energy:   -266.771359
Extrapolated:  -266.496088

Fermi level: -2.43198

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.67731    0.23020
  0   295     -2.64130    0.22256
  0   296     -2.61183    0.21449
  0   297     -2.46982    0.14837

  1   294     -2.74163    0.23919
  1   295     -2.71134    0.23558
  1   296     -2.67213    0.22923
  1   297     -2.55069    0.19155



Forces in eV/Ang:
  0 Cu   -0.00018    0.00215    0.04362
  1 Cu    0.00177   -0.00082    0.04942
  2 Cu   -0.00054   -0.00113    0.04250
  3 Cu    0.00226    0.00074    0.04705
  4 Cu    0.00427    0.00510   -0.00503
  5 Cu    0.00269    0.02462   -0.01401
  6 Cu   -0.00450   -0.00082   -0.01313
  7 Cu    0.00068    0.02101    0.00337
  8 Cu   -0.01545   -0.00867   -0.00999
  9 Cu   -0.00940   -0.00601   -0.01028
 10 Cu   -0.00333   -0.00443   -0.00713
 11 Cu    0.00302   -0.00375   -0.00480
 12 Cu   -0.01643   -0.01609    0.01390
 13 Cu    0.04665   -0.06580   -0.14068
 14 Cu   -0.01356    0.05621   -0.21329
 15 Cu   -0.00197   -0.01215   -0.04539
 16 Cu    0.00080    0.00188    0.04631
 17 Cu    0.00265    0.00090    0.03942
 18 Cu   -0.00047    0.00157    0.04408
 19 Cu    0.00106    0.00073    0.04320
 20 Cu   -0.00368    0.00343   -0.01763
 21 Cu   -0.00267    0.01535   -0.00548
 22 Cu   -0.00787    0.01758   -0.02334
 23 Cu   -0.00166    0.02913   -0.04139
 24 Cu    0.00068    0.00065    0.00504
 25 Cu    0.00468    0.00112   -0.00221
 26 Cu   -0.00115   -0.00197    0.00604
 27 Cu    0.00100   -0.01269    0.01383
 28 Cu    0.00780   -0.01502    0.01723
 29 Cu   -0.00464   -0.00977    0.01308
 30 Cu    0.00233    0.00180    0.04711
 31 Cu   -0.00263   -0.00118    0.04231
 32 Cu   -0.00907    0.02892    0.02124
 33 Cu   -0.00407    0.00835   -0.03706
 34 Cu    0.02159   -0.01309   -0.02600
 35 Cu    0.00517    0.00077   -0.00115
 36 Cu    0.01576   -0.01025    0.02836
 37 Cu   -0.00170    0.00134    0.02431
 38 Cu    0.00148    0.00554    0.04367
 39 Cu   -0.00238    0.00006    0.04592
 40 Cu   -0.00699    0.01677   -0.02908
 41 Cu    0.00562   -0.00101   -0.01544
 42 Cu    0.00806    0.01614   -0.02461
 43 Cu   -0.00454   -0.00062    0.00230
 44 Cu   -0.00032   -0.00101    0.00704
 45 Cu   -0.00084    0.00744    0.02686
 46 Cu   -0.00037    0.00006    0.02154
 47 Cu   -0.00274   -0.00447    0.01681
 48 H    -0.02607    0.01773   -0.00303
 49 H     0.02440    0.01327   -0.07974
 50 H    -0.01463    0.09223   -0.15438
 51 H    -0.08984   -0.06552   -0.21698
 52 H    -0.12120    0.25176    1.30621
 53 H     0.03972   -0.01241   -0.02194
 54 H     0.04091   -0.00661   -0.03954
 55 H    -0.06881    0.07836   -0.14625
 56 H     0.14543   -0.35200   -0.05797
 57 H    -0.02526    0.03922   -0.00024
 58 H    -0.02686   -0.02385   -0.01077
 59 H     0.02319    0.00360   -0.00604
 60 H     0.01748   -0.00395   -0.05696
 61 H     0.02024    0.03314   -0.02219
 62 H     0.01067    0.01863   -0.03086
 63 H     0.04036    0.05410   -0.08047
 64 H     0.01707    0.00074   -0.00431
 65 O    -0.00371   -0.02385    0.07709
 66 O    -0.08916   -0.33692   -0.37721
 67 O     0.01228    0.01547    0.02124
 68 O    -0.09045    0.18001   -0.42904
 69 O     0.08634   -0.09931    0.01544
 70 O    -0.01687    0.03394    0.07685
 71 O     0.12157   -0.05510   -0.03633
 72 O    -0.04889    0.09628    0.05718

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH   H  H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167328    1.503186   14.201898    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446324    3.719997   14.193245    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733948    1.502296   14.207763    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019059    3.718345   14.201165    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305520    4.476684   16.301013    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.997480    2.272909   16.376732    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728574    4.466262   16.300104    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445279    2.256912   16.327545    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731856    5.940744   14.204894    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018108    8.175396   14.194535    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301511    5.945944   14.201156    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583419    8.178566   14.194603    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588317    6.708750   16.294413    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293950    8.941435   16.303383    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.015579    6.708178   16.288008    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.288794    1.503275   14.213274    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584191    3.719935   14.191717    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152825    4.478827   16.278398    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581252    2.250755   16.294080    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162670    5.949646   14.191489    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447088    8.175298   14.189282    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728440    8.928176   16.284341    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441684    6.702792   16.289575    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159258    8.932112   16.282293    ( 0.0000,  0.0000,  0.0000)
  48 H      0.282662    1.246420   20.080203    ( 0.0000,  0.0000,  0.0000)
  49 H      7.194560    2.120273   19.044521    ( 0.0000,  0.0000,  0.0000)
  50 H      5.843663    2.146987   20.797137    ( 0.0000,  0.0000,  0.0000)
  51 H      2.928181    4.065877   19.507090    ( 0.0000,  0.0000,  0.0000)
  52 H      3.958384    3.596588   18.159044    ( 0.0000,  0.0000,  0.0000)
  53 H      0.778524    3.556867   20.054843    ( 0.0000,  0.0000,  0.0000)
  54 H      0.983763    4.733891   19.042998    ( 0.0000,  0.0000,  0.0000)
  55 H      4.488722    1.308166   20.713040    ( 0.0000,  0.0000,  0.0000)
  56 H      4.332776    3.141958   19.954491    ( 0.0000,  0.0000,  0.0000)
  57 H      0.424644    5.826207   20.835032    ( 0.0000,  0.0000,  0.0000)
  58 H      6.687961    6.522269   20.949429    ( 0.0000,  0.0000,  0.0000)
  59 H      2.815728    8.681100   20.056542    ( 0.0000,  0.0000,  0.0000)
  60 H      4.005854    8.760326   19.024205    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611188    7.862311   20.422093    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973210    8.485666   18.985154    ( 0.0000,  0.0000,  0.0000)
  63 H      4.665774    5.584485   20.237140    ( 0.0000,  0.0000,  0.0000)
  64 H      4.520283    7.128219   20.527536    ( 0.0000,  0.0000,  0.0000)
  65 O      7.479716    2.131983   19.997547    ( 0.0000,  0.0000,  0.0000)
  66 O      3.913095    3.898586   19.228814    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095537    8.681082   19.952135    ( 0.0000,  0.0000,  0.0000)
  68 O      4.845391    2.236439   20.909493    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.028412    6.681626   21.066868    ( 0.0000,  0.0000,  0.0000)
  70 O      3.834120    8.708262   20.001131    ( 0.0000,  0.0000,  0.0000)
  71 O      1.301728    4.423538   19.934818    ( 0.0000,  0.0000,  0.0000)
  72 O      4.990065    6.298114   20.836011    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:07:53  -5.52   +inf  -266.497253    2             
iter:   2  12:08:56  -5.36  -3.66  -266.497204    2             
iter:   3  12:09:59  -6.20  -3.76  -266.496179    2             
iter:   4  12:11:03  -6.43  -4.53  -266.496185    2             
iter:   5  12:12:06  -6.96  -4.82  -266.496222    2             
iter:   6  12:13:09  -7.52  -4.62  -266.496189    2             

Converged after 6 iterations.

Dipole moment: (36.160753, 25.018803, -0.139150) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.711818
Potential:     +465.367873
External:        +0.000000
XC:            -121.821528
Entropy (-ST):   -0.550553
Local:          +10.944561
--------------------------
Free energy:   -266.771466
Extrapolated:  -266.496189

Fermi level: -2.43292

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.67824    0.23020
  0   295     -2.64222    0.22255
  0   296     -2.61274    0.21448
  0   297     -2.47075    0.14836

  1   294     -2.74259    0.23919
  1   295     -2.71233    0.23559
  1   296     -2.67308    0.22924
  1   297     -2.55145    0.19147



Forces in eV/Ang:
  0 Cu   -0.00018    0.00205    0.04227
  1 Cu    0.00171   -0.00089    0.04815
  2 Cu   -0.00043   -0.00121    0.04112
  3 Cu    0.00234    0.00060    0.04575
  4 Cu    0.00434    0.00504   -0.00610
  5 Cu    0.00284    0.02455   -0.01513
  6 Cu   -0.00466   -0.00088   -0.01428
  7 Cu    0.00058    0.02093    0.00224
  8 Cu   -0.01537   -0.00873   -0.01036
  9 Cu   -0.00930   -0.00600   -0.01087
 10 Cu   -0.00322   -0.00459   -0.00754
 11 Cu    0.00303   -0.00378   -0.00530
 12 Cu   -0.01621   -0.01665    0.01550
 13 Cu    0.04729   -0.06654   -0.13821
 14 Cu   -0.01333    0.05606   -0.21197
 15 Cu   -0.00212   -0.01273   -0.04335
 16 Cu    0.00073    0.00193    0.04493
 17 Cu    0.00260    0.00098    0.03794
 18 Cu   -0.00045    0.00162    0.04277
 19 Cu    0.00101    0.00082    0.04188
 20 Cu   -0.00383    0.00348   -0.01877
 21 Cu   -0.00275    0.01548   -0.00660
 22 Cu   -0.00796    0.01776   -0.02442
 23 Cu   -0.00160    0.02924   -0.04187
 24 Cu    0.00057    0.00066    0.00466
 25 Cu    0.00452    0.00116   -0.00279
 26 Cu   -0.00122   -0.00190    0.00551
 27 Cu    0.00077   -0.01236    0.01521
 28 Cu    0.00747   -0.01448    0.01972
 29 Cu   -0.00473   -0.00909    0.01459
 30 Cu    0.00222    0.00173    0.04584
 31 Cu   -0.00266   -0.00128    0.04096
 32 Cu   -0.00910    0.02882    0.02013
 33 Cu   -0.00398    0.00829   -0.03805
 34 Cu    0.02142   -0.01318   -0.02621
 35 Cu    0.00509    0.00074   -0.00146
 36 Cu    0.01533   -0.01072    0.02973
 37 Cu   -0.00209    0.00100    0.02705
 38 Cu    0.00154    0.00558    0.04219
 39 Cu   -0.00228    0.00013    0.04447
 40 Cu   -0.00693    0.01685   -0.03010
 41 Cu    0.00570   -0.00095   -0.01655
 42 Cu    0.00823    0.01627   -0.02576
 43 Cu   -0.00442   -0.00055    0.00175
 44 Cu   -0.00012   -0.00100    0.00656
 45 Cu   -0.00044    0.00748    0.02930
 46 Cu    0.00002    0.00070    0.02274
 47 Cu   -0.00278   -0.00403    0.01897
 48 H    -0.02120    0.01012   -0.00115
 49 H     0.03185    0.01340   -0.05565
 50 H    -0.01575    0.09178   -0.15389
 51 H    -0.09152   -0.06543   -0.21628
 52 H    -0.12094    0.25185    1.30671
 53 H     0.04042   -0.01262   -0.02150
 54 H     0.04280   -0.00827   -0.03445
 55 H    -0.07043    0.07440   -0.14674
 56 H     0.14537   -0.35254   -0.05768
 57 H    -0.01117    0.01359   -0.00692
 58 H    -0.00895   -0.02172   -0.00855
 59 H     0.01515    0.00334   -0.00441
 60 H     0.01291   -0.00530   -0.03168
 61 H     0.02158    0.03290   -0.02202
 62 H     0.01178    0.02035   -0.02230
 63 H     0.04816    0.07163   -0.06608
 64 H     0.00774    0.01759   -0.00986
 65 O    -0.01474   -0.01649    0.05560
 66 O    -0.08726   -0.33728   -0.37819
 67 O     0.00987    0.01313    0.01331
 68 O    -0.08738    0.18323   -0.42907
 69 O     0.05730   -0.08204    0.01940
 70 O    -0.00539    0.03618    0.05408
 71 O     0.12045   -0.05473   -0.04148
 72 O    -0.04513    0.06847    0.04978

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH   H  H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167325    1.503185   14.201900    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446321    3.719997   14.193246    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733943    1.502297   14.207766    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019053    3.718346   14.201154    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305498    4.476677   16.301038    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.997471    2.272921   16.376760    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728578    4.466255   16.300111    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445270    2.256908   16.327549    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731849    5.940746   14.204893    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018105    8.175395   14.194538    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301506    5.945945   14.201159    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583415    8.178563   14.194603    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588312    6.708749   16.294422    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293939    8.941443   16.303392    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.015568    6.708168   16.288025    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.288790    1.503275   14.213274    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584188    3.719937   14.191724    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152827    4.478823   16.278408    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581243    2.250756   16.294090    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162670    5.949643   14.191498    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447085    8.175295   14.189285    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728438    8.928184   16.284350    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441684    6.702781   16.289591    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159253    8.932115   16.282298    ( 0.0000,  0.0000,  0.0000)
  48 H      0.282600    1.246516   20.080173    ( 0.0000,  0.0000,  0.0000)
  49 H      7.194496    2.120265   19.044170    ( 0.0000,  0.0000,  0.0000)
  50 H      5.843697    2.146907   20.797153    ( 0.0000,  0.0000,  0.0000)
  51 H      2.928320    4.065883   19.507138    ( 0.0000,  0.0000,  0.0000)
  52 H      3.958512    3.596610   18.159074    ( 0.0000,  0.0000,  0.0000)
  53 H      0.778508    3.556872   20.054855    ( 0.0000,  0.0000,  0.0000)
  54 H      0.983766    4.733910   19.042934    ( 0.0000,  0.0000,  0.0000)
  55 H      4.488772    1.308120   20.713048    ( 0.0000,  0.0000,  0.0000)
  56 H      4.332824    3.141967   19.954532    ( 0.0000,  0.0000,  0.0000)
  57 H      0.424479    5.826514   20.835100    ( 0.0000,  0.0000,  0.0000)
  58 H      6.687713    6.522188   20.949392    ( 0.0000,  0.0000,  0.0000)
  59 H      2.815835    8.681083   20.056524    ( 0.0000,  0.0000,  0.0000)
  60 H      4.005904    8.760306   19.023860    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611176    7.862292   20.422099    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973198    8.485629   18.985054    ( 0.0000,  0.0000,  0.0000)
  63 H      4.665689    5.584225   20.236931    ( 0.0000,  0.0000,  0.0000)
  64 H      4.520417    7.127947   20.527609    ( 0.0000,  0.0000,  0.0000)
  65 O      7.479933    2.131832   19.997926    ( 0.0000,  0.0000,  0.0000)
  66 O      3.913219    3.898624   19.228904    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095572    8.681075   19.952276    ( 0.0000,  0.0000,  0.0000)
  68 O      4.845375    2.236264   20.909543    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.027889    6.681201   21.066818    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833927    8.708183   20.001516    ( 0.0000,  0.0000,  0.0000)
  71 O      1.301869    4.423444   19.934844    ( 0.0000,  0.0000,  0.0000)
  72 O      4.990010    6.298520   20.836120    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:14:49  -5.61   +inf  -266.496358    3             
iter:   2  12:15:53  -6.59  -4.07  -266.496266    2             
iter:   3  12:16:56  -6.68  -4.28  -266.496150    2             
iter:   4  12:17:59  -6.25  -4.28  -266.496143    2             
iter:   5  12:19:02  -7.16  -4.72  -266.496177    2             
iter:   6  12:20:05  -7.24  -4.66  -266.496167    2             
iter:   7  12:21:08  -7.48  -4.91  -266.496146    2             

Converged after 7 iterations.

Dipole moment: (36.126719, 25.019345, -0.139403) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.660895
Potential:     +465.314310
External:        +0.000000
XC:            -121.819183
Entropy (-ST):   -0.550565
Local:          +10.944905
--------------------------
Free energy:   -266.771428
Extrapolated:  -266.496146

Fermi level: -2.43320

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.67850    0.23020
  0   295     -2.64252    0.22256
  0   296     -2.61307    0.21450
  0   297     -2.47105    0.14838

  1   294     -2.74286    0.23919
  1   295     -2.71258    0.23559
  1   296     -2.67335    0.22924
  1   297     -2.55180    0.19151



Forces in eV/Ang:
  0 Cu    0.00069    0.00211    0.04154
  1 Cu    0.00171   -0.00072    0.04644
  2 Cu   -0.00091   -0.00101    0.04112
  3 Cu    0.00307    0.00108    0.04531
  4 Cu    0.00380    0.00544   -0.00557
  5 Cu    0.00232    0.02442   -0.01370
  6 Cu   -0.00478   -0.00059   -0.01418
  7 Cu    0.00043    0.02069    0.00239
  8 Cu   -0.01444   -0.00946   -0.01031
  9 Cu   -0.00844   -0.00657   -0.01053
 10 Cu   -0.00407   -0.00406   -0.00643
 11 Cu    0.00213   -0.00337   -0.00359
 12 Cu   -0.01780   -0.01642    0.01343
 13 Cu    0.04638   -0.06571   -0.13994
 14 Cu   -0.01195    0.05499   -0.21448
 15 Cu   -0.00057   -0.01274   -0.04603
 16 Cu   -0.00045    0.00180    0.04370
 17 Cu    0.00183    0.00104    0.03789
 18 Cu    0.00046    0.00148    0.04159
 19 Cu    0.00101    0.00032    0.04061
 20 Cu   -0.00350    0.00332   -0.01790
 21 Cu   -0.00301    0.01560   -0.00625
 22 Cu   -0.00791    0.01822   -0.02348
 23 Cu   -0.00103    0.02879   -0.04157
 24 Cu    0.00075    0.00020    0.00525
 25 Cu    0.00440    0.00138   -0.00190
 26 Cu   -0.00046   -0.00233    0.00575
 27 Cu   -0.00029   -0.01227    0.01221
 28 Cu    0.00756   -0.01457    0.01724
 29 Cu   -0.00370   -0.00974    0.01212
 30 Cu    0.00180    0.00183    0.04446
 31 Cu   -0.00338   -0.00127    0.04004
 32 Cu   -0.00845    0.02822    0.02093
 33 Cu   -0.00333    0.00816   -0.03735
 34 Cu    0.02135   -0.01339   -0.02533
 35 Cu    0.00511    0.00119   -0.00125
 36 Cu    0.01549   -0.01107    0.02717
 37 Cu   -0.00265    0.00079    0.02515
 38 Cu    0.00179    0.00546    0.04202
 39 Cu   -0.00149   -0.00002    0.04433
 40 Cu   -0.00698    0.01708   -0.02870
 41 Cu    0.00540   -0.00118   -0.01588
 42 Cu    0.00843    0.01620   -0.02480
 43 Cu   -0.00486    0.00024    0.00134
 44 Cu   -0.00106   -0.00048    0.00650
 45 Cu   -0.00058    0.00842    0.02706
 46 Cu    0.00002    0.00085    0.01943
 47 Cu   -0.00273   -0.00393    0.01584
 48 H    -0.01484   -0.00025    0.00075
 49 H     0.04097    0.01397   -0.02491
 50 H    -0.01717    0.09148   -0.15344
 51 H    -0.09365   -0.06531   -0.21571
 52 H    -0.12062    0.25206    1.30664
 53 H     0.04124   -0.01312   -0.02125
 54 H     0.04519   -0.01038   -0.02825
 55 H    -0.07244    0.06964   -0.14756
 56 H     0.14549   -0.35329   -0.05726
 57 H     0.00669   -0.02023   -0.01592
 58 H     0.01459   -0.01837   -0.00543
 59 H     0.00454    0.00308   -0.00299
 60 H     0.00761   -0.00685   -0.00010
 61 H     0.02309    0.03259   -0.02197
 62 H     0.01309    0.02243   -0.01201
 63 H     0.05843    0.09334   -0.04764
 64 H    -0.00418    0.03864   -0.01749
 65 O    -0.03395   -0.00357    0.01827
 66 O    -0.08542   -0.33695   -0.37782
 67 O     0.00682    0.00997    0.00119
 68 O    -0.08298    0.18910   -0.42882
 69 O     0.00608   -0.04842    0.02681
 70 O     0.01418    0.03945    0.01562
 71 O     0.11804   -0.05311   -0.04883
 72 O    -0.04042    0.01936    0.03793

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH   H  H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167324    1.503181   14.201903    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446320    3.719996   14.193249    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733933    1.502300   14.207775    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019042    3.718348   14.201145    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305463    4.476666   16.301070    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.997456    2.272940   16.376802    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728590    4.466241   16.300116    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445261    2.256899   16.327549    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731841    5.940747   14.204893    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018101    8.175393   14.194543    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301499    5.945946   14.201166    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583413    8.178556   14.194603    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588299    6.708748   16.294427    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293924    8.941455   16.303404    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.015556    6.708152   16.288045    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.288783    1.503273   14.213276    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584185    3.719942   14.191735    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152828    4.478815   16.278416    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581228    2.250757   16.294106    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162668    5.949642   14.191510    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447077    8.175293   14.189289    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728435    8.928198   16.284362    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441684    6.702767   16.289604    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159245    8.932120   16.282301    ( 0.0000,  0.0000,  0.0000)
  48 H      0.282547    1.246592   20.080141    ( 0.0000,  0.0000,  0.0000)
  49 H      7.194459    2.120255   19.043849    ( 0.0000,  0.0000,  0.0000)
  50 H      5.843737    2.146791   20.797180    ( 0.0000,  0.0000,  0.0000)
  51 H      2.928508    4.065892   19.507212    ( 0.0000,  0.0000,  0.0000)
  52 H      3.958697    3.596642   18.159110    ( 0.0000,  0.0000,  0.0000)
  53 H      0.778491    3.556876   20.054873    ( 0.0000,  0.0000,  0.0000)
  54 H      0.983783    4.733922   19.042881    ( 0.0000,  0.0000,  0.0000)
  55 H      4.488830    1.308026   20.713055    ( 0.0000,  0.0000,  0.0000)
  56 H      4.332894    3.141977   19.954591    ( 0.0000,  0.0000,  0.0000)
  57 H      0.424346    5.826760   20.835148    ( 0.0000,  0.0000,  0.0000)
  58 H      6.687492    6.522091   20.949356    ( 0.0000,  0.0000,  0.0000)
  59 H      2.815925    8.681059   20.056509    ( 0.0000,  0.0000,  0.0000)
  60 H      4.005941    8.760268   19.023560    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611165    7.862263   20.422108    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973188    8.485588   18.984976    ( 0.0000,  0.0000,  0.0000)
  63 H      4.665629    5.583988   20.236746    ( 0.0000,  0.0000,  0.0000)
  64 H      4.520536    7.127687   20.527668    ( 0.0000,  0.0000,  0.0000)
  65 O      7.480142    2.131683   19.998271    ( 0.0000,  0.0000,  0.0000)
  66 O      3.913410    3.898681   19.229032    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095601    8.681045   19.952406    ( 0.0000,  0.0000,  0.0000)
  68 O      4.845381    2.236047   20.909615    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.027396    6.680756   21.066782    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833756    8.708092   20.001853    ( 0.0000,  0.0000,  0.0000)
  71 O      1.302059    4.423315   19.934836    ( 0.0000,  0.0000,  0.0000)
  72 O      4.989963    6.298833   20.836209    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:23:51  -5.83   +inf  -266.496023    2             
iter:   2  12:24:54  -6.60  -4.17  -266.496013    2             
iter:   3  12:25:57  -7.11  -4.29  -266.495916    2             
iter:   4  12:27:00  -6.04  -4.53  -266.495958    2             
iter:   5  12:28:03  -7.11  -4.68  -266.495925    2             
iter:   6  12:29:06  -7.20  -4.88  -266.495919    2             
iter:   7  12:30:09  -7.79  -5.01  -266.495904    2             

Converged after 7 iterations.

Dipole moment: (36.095573, 25.020021, -0.140247) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.684677
Potential:     +465.328635
External:        +0.000000
XC:            -121.810167
Entropy (-ST):   -0.550587
Local:          +10.945599
--------------------------
Free energy:   -266.771197
Extrapolated:  -266.495904

Fermi level: -2.43384

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.67919    0.23020
  0   295     -2.64316    0.22256
  0   296     -2.61368    0.21449
  0   297     -2.47170    0.14838

  1   294     -2.74353    0.23919
  1   295     -2.71322    0.23559
  1   296     -2.67400    0.22924
  1   297     -2.55241    0.19149



Forces in eV/Ang:
  0 Cu    0.00002    0.00197    0.04207
  1 Cu    0.00165   -0.00086    0.04774
  2 Cu   -0.00052   -0.00127    0.04098
  3 Cu    0.00255    0.00076    0.04551
  4 Cu    0.00421    0.00517   -0.00602
  5 Cu    0.00285    0.02450   -0.01484
  6 Cu   -0.00472   -0.00077   -0.01425
  7 Cu    0.00048    0.02085    0.00228
  8 Cu   -0.01520   -0.00875   -0.01017
  9 Cu   -0.00909   -0.00610   -0.01060
 10 Cu   -0.00320   -0.00448   -0.00718
 11 Cu    0.00289   -0.00372   -0.00468
 12 Cu   -0.01634   -0.01638    0.01329
 13 Cu    0.04691   -0.06627   -0.14040
 14 Cu   -0.01330    0.05576   -0.21370
 15 Cu   -0.00157   -0.01239   -0.04548
 16 Cu    0.00043    0.00201    0.04463
 17 Cu    0.00246    0.00096    0.03778
 18 Cu   -0.00022    0.00168    0.04245
 19 Cu    0.00093    0.00069    0.04152
 20 Cu   -0.00390    0.00339   -0.01861
 21 Cu   -0.00287    0.01552   -0.00658
 22 Cu   -0.00795    0.01781   -0.02422
 23 Cu   -0.00137    0.02912   -0.04157
 24 Cu    0.00051    0.00058    0.00500
 25 Cu    0.00435    0.00111   -0.00232
 26 Cu   -0.00117   -0.00194    0.00584
 27 Cu    0.00056   -0.01251    0.01296
 28 Cu    0.00744   -0.01472    0.01748
 29 Cu   -0.00451   -0.00916    0.01237
 30 Cu    0.00208    0.00171    0.04546
 31 Cu   -0.00281   -0.00126    0.04061
 32 Cu   -0.00904    0.02873    0.02029
 33 Cu   -0.00380    0.00835   -0.03796
 34 Cu    0.02127   -0.01313   -0.02587
 35 Cu    0.00503    0.00081   -0.00125
 36 Cu    0.01542   -0.01065    0.02766
 37 Cu   -0.00225    0.00104    0.02520
 38 Cu    0.00163    0.00564    0.04205
 39 Cu   -0.00207    0.00008    0.04431
 40 Cu   -0.00684    0.01679   -0.02996
 41 Cu    0.00568   -0.00103   -0.01644
 42 Cu    0.00833    0.01624   -0.02560
 43 Cu   -0.00446   -0.00048    0.00180
 44 Cu   -0.00010   -0.00090    0.00679
 45 Cu   -0.00045    0.00740    0.02738
 46 Cu    0.00001    0.00073    0.02055
 47 Cu   -0.00271   -0.00422    0.01655
 48 H    -0.00881   -0.00985    0.00279
 49 H     0.04928    0.01444    0.00260
 50 H    -0.01828    0.09102   -0.15279
 51 H    -0.09544   -0.06517   -0.21521
 52 H    -0.12052    0.25260    1.30769
 53 H     0.04228   -0.01358   -0.02097
 54 H     0.04750   -0.01214   -0.02290
 55 H    -0.07420    0.06548   -0.14805
 56 H     0.14557   -0.35399   -0.05674
 57 H     0.02327   -0.05145   -0.02419
 58 H     0.03638   -0.01569   -0.00252
 59 H    -0.00492    0.00269   -0.00141
 60 H     0.00299   -0.00835    0.02708
 61 H     0.02462    0.03190   -0.02176
 62 H     0.01423    0.02402   -0.00326
 63 H     0.06682    0.11133   -0.03241
 64 H    -0.01437    0.05657   -0.02376
 65 O    -0.05005    0.00735   -0.01357
 66 O    -0.08447   -0.33685   -0.37948
 67 O     0.00462    0.00772   -0.00897
 68 O    -0.07956    0.19382   -0.42841
 69 O    -0.03785   -0.01867    0.03299
 70 O     0.02987    0.04185   -0.01601
 71 O     0.11581   -0.05166   -0.05533
 72 O    -0.03658   -0.01895    0.02888

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH   H  H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167324    1.503181   14.201903    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446320    3.719996   14.193249    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733932    1.502301   14.207775    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019041    3.718348   14.201144    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305461    4.476666   16.301071    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.997456    2.272941   16.376804    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728590    4.466240   16.300117    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445260    2.256899   16.327548    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731841    5.940747   14.204893    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018101    8.175393   14.194543    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301499    5.945946   14.201167    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583413    8.178556   14.194603    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588299    6.708748   16.294427    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293924    8.941456   16.303405    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.015556    6.708151   16.288046    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.288782    1.503273   14.213276    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584184    3.719942   14.191736    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152828    4.478814   16.278416    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581227    2.250757   16.294107    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162668    5.949641   14.191511    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447076    8.175293   14.189289    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728435    8.928199   16.284363    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441684    6.702766   16.289604    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159245    8.932120   16.282301    ( 0.0000,  0.0000,  0.0000)
  48 H      0.282551    1.246585   20.080142    ( 0.0000,  0.0000,  0.0000)
  49 H      7.194467    2.120255   19.043865    ( 0.0000,  0.0000,  0.0000)
  50 H      5.843738    2.146784   20.797183    ( 0.0000,  0.0000,  0.0000)
  51 H      2.928516    4.065893   19.507217    ( 0.0000,  0.0000,  0.0000)
  52 H      3.958708    3.596643   18.159111    ( 0.0000,  0.0000,  0.0000)
  53 H      0.778491    3.556876   20.054874    ( 0.0000,  0.0000,  0.0000)
  54 H      0.983786    4.733921   19.042885    ( 0.0000,  0.0000,  0.0000)
  55 H      4.488832    1.308015   20.713054    ( 0.0000,  0.0000,  0.0000)
  56 H      4.332898    3.141977   19.954595    ( 0.0000,  0.0000,  0.0000)
  57 H      0.424357    5.826739   20.835141    ( 0.0000,  0.0000,  0.0000)
  58 H      6.687505    6.522089   20.949358    ( 0.0000,  0.0000,  0.0000)
  59 H      2.815918    8.681057   20.056510    ( 0.0000,  0.0000,  0.0000)
  60 H      4.005937    8.760265   19.023578    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611166    7.862261   20.422109    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973189    8.485588   18.984983    ( 0.0000,  0.0000,  0.0000)
  63 H      4.665637    5.583999   20.236755    ( 0.0000,  0.0000,  0.0000)
  64 H      4.520530    7.127695   20.527663    ( 0.0000,  0.0000,  0.0000)
  65 O      7.480135    2.131688   19.998253    ( 0.0000,  0.0000,  0.0000)
  66 O      3.913422    3.898684   19.229038    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095600    8.681040   19.952401    ( 0.0000,  0.0000,  0.0000)
  68 O      4.845386    2.236040   20.909620    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.027418    6.680763   21.066787    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833765    8.708090   20.001833    ( 0.0000,  0.0000,  0.0000)
  71 O      1.302067    4.423309   19.934828    ( 0.0000,  0.0000,  0.0000)
  72 O      4.989966    6.298802   20.836202    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:31:50  -6.30   +inf  -266.496016    2             
iter:   2  12:32:54  -7.42  -4.59  -266.495943    2             
iter:   3  12:33:57  -7.17  -4.91  -266.495920    2             
iter:   4  12:35:00  -7.87  -5.08  -266.495908    2             

Converged after 4 iterations.

Dipole moment: (36.097245, 25.019682, -0.140370) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.757393
Potential:     +465.392648
External:        +0.000000
XC:            -121.804329
Entropy (-ST):   -0.550576
Local:          +10.948454
--------------------------
Free energy:   -266.771196
Extrapolated:  -266.495908

Fermi level: -2.43409

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.67942    0.23020
  0   295     -2.64342    0.22256
  0   296     -2.61396    0.21450
  0   297     -2.47195    0.14839

  1   294     -2.74378    0.23919
  1   295     -2.71347    0.23559
  1   296     -2.67426    0.22924
  1   297     -2.55262    0.19148



Forces in eV/Ang:
  0 Cu    0.00037    0.00206    0.04142
  1 Cu    0.00176   -0.00084    0.04666
  2 Cu   -0.00084   -0.00108    0.04073
  3 Cu    0.00271    0.00092    0.04508
  4 Cu    0.00388    0.00528   -0.00597
  5 Cu    0.00240    0.02447   -0.01438
  6 Cu   -0.00461   -0.00075   -0.01443
  7 Cu    0.00053    0.02076    0.00217
  8 Cu   -0.01478   -0.00920   -0.01009
  9 Cu   -0.00870   -0.00647   -0.01010
 10 Cu   -0.00376   -0.00417   -0.00652
 11 Cu    0.00237   -0.00358   -0.00365
 12 Cu   -0.01732   -0.01555    0.01236
 13 Cu    0.04579   -0.06510   -0.14267
 14 Cu   -0.01287    0.05547   -0.21400
 15 Cu   -0.00081   -0.01194   -0.04733
 16 Cu    0.00003    0.00185    0.04379
 17 Cu    0.00215    0.00107    0.03751
 18 Cu    0.00013    0.00153    0.04161
 19 Cu    0.00102    0.00050    0.04067
 20 Cu   -0.00354    0.00344   -0.01843
 21 Cu   -0.00292    0.01555   -0.00661
 22 Cu   -0.00785    0.01803   -0.02408
 23 Cu   -0.00122    0.02880   -0.04118
 24 Cu    0.00075    0.00046    0.00527
 25 Cu    0.00444    0.00129   -0.00169
 26 Cu   -0.00069   -0.00208    0.00602
 27 Cu    0.00040   -0.01276    0.01249
 28 Cu    0.00798   -0.01540    0.01483
 29 Cu   -0.00390   -0.01029    0.01149
 30 Cu    0.00205    0.00182    0.04452
 31 Cu   -0.00307   -0.00131    0.04002
 32 Cu   -0.00865    0.02845    0.02045
 33 Cu   -0.00359    0.00816   -0.03786
 34 Cu    0.02138   -0.01330   -0.02551
 35 Cu    0.00513    0.00095   -0.00105
 36 Cu    0.01591   -0.01016    0.02710
 37 Cu   -0.00197    0.00115    0.02211
 38 Cu    0.00167    0.00550    0.04171
 39 Cu   -0.00185    0.00007    0.04402
 40 Cu   -0.00700    0.01705   -0.02947
 41 Cu    0.00546   -0.00104   -0.01632
 42 Cu    0.00828    0.01618   -0.02537
 43 Cu   -0.00473   -0.00001    0.00191
 44 Cu   -0.00084   -0.00055    0.00684
 45 Cu   -0.00106    0.00788    0.02462
 46 Cu   -0.00050    0.00006    0.01993
 47 Cu   -0.00269   -0.00470    0.01428
 48 H    -0.00866   -0.01015    0.00290
 49 H     0.04857    0.01477    0.00152
 50 H    -0.01850    0.09132   -0.15246
 51 H    -0.09567   -0.06505   -0.21531
 52 H    -0.12087    0.25279    1.30756
 53 H     0.04241   -0.01349   -0.02077
 54 H     0.04750   -0.01172   -0.02293
 55 H    -0.07424    0.06610   -0.14765
 56 H     0.14542   -0.35396   -0.05644
 57 H     0.02230   -0.05008   -0.02380
 58 H     0.03658   -0.01523   -0.00206
 59 H    -0.00530    0.00255   -0.00130
 60 H     0.00360   -0.00828    0.02566
 61 H     0.02469    0.03156   -0.02143
 62 H     0.01421    0.02370   -0.00381
 63 H     0.06654    0.11051   -0.03250
 64 H    -0.01418    0.05556   -0.02350
 65 O    -0.05205    0.00853   -0.01799
 66 O    -0.08567   -0.33612   -0.38057
 67 O     0.00606    0.00852   -0.00910
 68 O    -0.07998    0.19465   -0.42734
 69 O    -0.04371   -0.01158    0.03407
 70 O     0.03155    0.04099   -0.01971
 71 O     0.11522   -0.04999   -0.05453
 72 O    -0.03918   -0.02543    0.02831

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH   H  H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167324    1.503180   14.201903    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446320    3.719995   14.193249    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733931    1.502301   14.207777    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019040    3.718348   14.201144    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305458    4.476665   16.301074    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.997454    2.272944   16.376807    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728591    4.466239   16.300117    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445259    2.256898   16.327547    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731840    5.940746   14.204894    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018101    8.175393   14.194544    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301498    5.945946   14.201168    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583413    8.178555   14.194603    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588297    6.708747   16.294426    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293922    8.941457   16.303405    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.015554    6.708149   16.288047    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.288782    1.503273   14.213276    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584184    3.719943   14.191737    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152828    4.478814   16.278416    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581225    2.250758   16.294108    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162668    5.949641   14.191513    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447075    8.175292   14.189290    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728435    8.928200   16.284363    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441684    6.702765   16.289605    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159244    8.932120   16.282300    ( 0.0000,  0.0000,  0.0000)
  48 H      0.282560    1.246571   20.080143    ( 0.0000,  0.0000,  0.0000)
  49 H      7.194482    2.120255   19.043894    ( 0.0000,  0.0000,  0.0000)
  50 H      5.843739    2.146771   20.797187    ( 0.0000,  0.0000,  0.0000)
  51 H      2.928532    4.065895   19.507226    ( 0.0000,  0.0000,  0.0000)
  52 H      3.958729    3.596647   18.159114    ( 0.0000,  0.0000,  0.0000)
  53 H      0.778491    3.556875   20.054877    ( 0.0000,  0.0000,  0.0000)
  54 H      0.983794    4.733918   19.042892    ( 0.0000,  0.0000,  0.0000)
  55 H      4.488834    1.307995   20.713054    ( 0.0000,  0.0000,  0.0000)
  56 H      4.332906    3.141977   19.954602    ( 0.0000,  0.0000,  0.0000)
  57 H      0.424380    5.826696   20.835128    ( 0.0000,  0.0000,  0.0000)
  58 H      6.687530    6.522085   20.949360    ( 0.0000,  0.0000,  0.0000)
  59 H      2.815905    8.681054   20.056512    ( 0.0000,  0.0000,  0.0000)
  60 H      4.005929    8.760257   19.023612    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611168    7.862256   20.422111    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973191    8.485588   18.984996    ( 0.0000,  0.0000,  0.0000)
  63 H      4.665652    5.584018   20.236774    ( 0.0000,  0.0000,  0.0000)
  64 H      4.520517    7.127711   20.527654    ( 0.0000,  0.0000,  0.0000)
  65 O      7.480119    2.131697   19.998215    ( 0.0000,  0.0000,  0.0000)
  66 O      3.913447    3.898691   19.229050    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095597    8.681031   19.952390    ( 0.0000,  0.0000,  0.0000)
  68 O      4.845396    2.236029   20.909629    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.027464    6.680782   21.066798    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833786    8.708087   20.001790    ( 0.0000,  0.0000,  0.0000)
  71 O      1.302084    4.423298   19.934811    ( 0.0000,  0.0000,  0.0000)
  72 O      4.989970    6.298736   20.836187    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:37:55  -6.32   +inf  -266.496132    2             
iter:   2  12:38:58  -6.33  -4.18  -266.495953    2             
iter:   3  12:40:01  -7.18  -4.23  -266.495910    2             
iter:   4  12:41:05  -7.28  -5.03  -266.495901    2             
iter:   5  12:42:08  -7.82  -5.36  -266.495904    2             

Converged after 5 iterations.

Dipole moment: (36.100303, 25.019626, -0.140086) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.711336
Potential:     +465.351788
External:        +0.000000
XC:            -121.809777
Entropy (-ST):   -0.550576
Local:          +10.948710
--------------------------
Free energy:   -266.771192
Extrapolated:  -266.495904

Fermi level: -2.43380

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.67914    0.23020
  0   295     -2.64314    0.22256
  0   296     -2.61368    0.21450
  0   297     -2.47166    0.14838

  1   294     -2.74349    0.23919
  1   295     -2.71317    0.23558
  1   296     -2.67396    0.22924
  1   297     -2.55237    0.19149



Forces in eV/Ang:
  0 Cu    0.00041    0.00208    0.04167
  1 Cu    0.00176   -0.00083    0.04689
  2 Cu   -0.00082   -0.00106    0.04102
  3 Cu    0.00276    0.00094    0.04534
  4 Cu    0.00389    0.00530   -0.00582
  5 Cu    0.00240    0.02447   -0.01422
  6 Cu   -0.00462   -0.00071   -0.01428
  7 Cu    0.00051    0.02076    0.00231
  8 Cu   -0.01480   -0.00918   -0.01060
  9 Cu   -0.00880   -0.00637   -0.01078
 10 Cu   -0.00378   -0.00421   -0.00709
 11 Cu    0.00249   -0.00349   -0.00423
 12 Cu   -0.01715   -0.01613    0.01231
 13 Cu    0.04633   -0.06567   -0.14166
 14 Cu   -0.01260    0.05527   -0.21461
 15 Cu   -0.00092   -0.01236   -0.04696
 16 Cu   -0.00002    0.00183    0.04402
 17 Cu    0.00212    0.00105    0.03782
 18 Cu    0.00014    0.00152    0.04184
 19 Cu    0.00103    0.00049    0.04089
 20 Cu   -0.00355    0.00338   -0.01825
 21 Cu   -0.00291    0.01556   -0.00642
 22 Cu   -0.00786    0.01806   -0.02376
 23 Cu   -0.00120    0.02890   -0.04175
 24 Cu    0.00075    0.00035    0.00487
 25 Cu    0.00449    0.00128   -0.00223
 26 Cu   -0.00069   -0.00218    0.00551
 27 Cu    0.00016   -0.01250    0.01174
 28 Cu    0.00774   -0.01491    0.01562
 29 Cu   -0.00389   -0.00970    0.01115
 30 Cu    0.00202    0.00181    0.04478
 31 Cu   -0.00312   -0.00129    0.04025
 32 Cu   -0.00862    0.02844    0.02062
 33 Cu   -0.00359    0.00819   -0.03768
 34 Cu    0.02141   -0.01327   -0.02591
 35 Cu    0.00510    0.00106   -0.00153
 36 Cu    0.01548   -0.01068    0.02647
 37 Cu   -0.00232    0.00096    0.02312
 38 Cu    0.00168    0.00549    0.04200
 39 Cu   -0.00181    0.00006    0.04430
 40 Cu   -0.00700    0.01701   -0.02924
 41 Cu    0.00548   -0.00108   -0.01614
 42 Cu    0.00827    0.01619   -0.02515
 43 Cu   -0.00478   -0.00001    0.00130
 44 Cu   -0.00083   -0.00066    0.00635
 45 Cu   -0.00073    0.00793    0.02523
 46 Cu   -0.00023    0.00061    0.01909
 47 Cu   -0.00278   -0.00429    0.01451
 48 H    -0.00953   -0.00866    0.00258
 49 H     0.04781    0.01470   -0.00114
 50 H    -0.01792    0.09124   -0.15270
 51 H    -0.09538   -0.06514   -0.21543
 52 H    -0.12071    0.25268    1.30755
 53 H     0.04231   -0.01365   -0.02092
 54 H     0.04722   -0.01161   -0.02369
 55 H    -0.07408    0.06622   -0.14780
 56 H     0.14547   -0.35386   -0.05675
 57 H     0.02077   -0.04742   -0.02311
 58 H     0.03363   -0.01587   -0.00256
 59 H    -0.00353    0.00265   -0.00155
 60 H     0.00418   -0.00807    0.02262
 61 H     0.02478    0.03198   -0.02179
 62 H     0.01404    0.02362   -0.00484
 63 H     0.06528    0.10763   -0.03508
 64 H    -0.01278    0.05332   -0.02273
 65 O    -0.05004    0.00764   -0.01338
 66 O    -0.08512   -0.33663   -0.37953
 67 O     0.00567    0.00852   -0.00790
 68 O    -0.08005    0.19372   -0.42780
 69 O    -0.03841   -0.01734    0.03292
 70 O     0.03002    0.04099   -0.01468
 71 O     0.11518   -0.05032   -0.05384
 72 O    -0.03841   -0.01830    0.02949

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH   H  H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
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 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167324    1.503179   14.201904    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446320    3.719995   14.193250    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733929    1.502302   14.207778    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019038    3.718349   14.201143    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305452    4.476664   16.301077    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.997451    2.272948   16.376812    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728593    4.466236   16.300117    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445258    2.256897   16.327544    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731839    5.940746   14.204894    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018100    8.175392   14.194545    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301497    5.945946   14.201169    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583412    8.178554   14.194603    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588295    6.708747   16.294425    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293920    8.941458   16.303404    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.015553    6.708147   16.288048    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.288780    1.503273   14.213277    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584183    3.719944   14.191739    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152828    4.478813   16.278415    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581223    2.250758   16.294108    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162667    5.949641   14.191514    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447073    8.175292   14.189290    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728434    8.928202   16.284363    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441683    6.702762   16.289605    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159242    8.932120   16.282297    ( 0.0000,  0.0000,  0.0000)
  48 H      0.282572    1.246551   20.080144    ( 0.0000,  0.0000,  0.0000)
  49 H      7.194504    2.120255   19.043937    ( 0.0000,  0.0000,  0.0000)
  50 H      5.843741    2.146750   20.797194    ( 0.0000,  0.0000,  0.0000)
  51 H      2.928557    4.065897   19.507240    ( 0.0000,  0.0000,  0.0000)
  52 H      3.958762    3.596653   18.159119    ( 0.0000,  0.0000,  0.0000)
  53 H      0.778491    3.556874   20.054881    ( 0.0000,  0.0000,  0.0000)
  54 H      0.983805    4.733913   19.042903    ( 0.0000,  0.0000,  0.0000)
  55 H      4.488837    1.307964   20.713054    ( 0.0000,  0.0000,  0.0000)
  56 H      4.332918    3.141976   19.954614    ( 0.0000,  0.0000,  0.0000)
  57 H      0.424413    5.826633   20.835108    ( 0.0000,  0.0000,  0.0000)
  58 H      6.687567    6.522079   20.949364    ( 0.0000,  0.0000,  0.0000)
  59 H      2.815886    8.681048   20.056515    ( 0.0000,  0.0000,  0.0000)
  60 H      4.005919    8.760245   19.023661    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611171    7.862249   20.422113    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973193    8.485587   18.985015    ( 0.0000,  0.0000,  0.0000)
  63 H      4.665673    5.584045   20.236800    ( 0.0000,  0.0000,  0.0000)
  64 H      4.520500    7.127733   20.527641    ( 0.0000,  0.0000,  0.0000)
  65 O      7.480097    2.131711   19.998159    ( 0.0000,  0.0000,  0.0000)
  66 O      3.913483    3.898702   19.229067    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095594    8.681018   19.952374    ( 0.0000,  0.0000,  0.0000)
  68 O      4.845411    2.236011   20.909643    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.027532    6.680808   21.066813    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833816    8.708080   20.001728    ( 0.0000,  0.0000,  0.0000)
  71 O      1.302108    4.423282   19.934788    ( 0.0000,  0.0000,  0.0000)
  72 O      4.989975    6.298639   20.836166    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:43:48  -6.31   +inf  -266.496167    2             
iter:   2  12:44:51  -6.19  -4.10  -266.495969    2             
iter:   3  12:45:55  -7.03  -4.18  -266.495903    2             
iter:   4  12:46:58  -7.26  -5.12  -266.495898    2             
iter:   5  12:48:01  -8.19  -5.51  -266.495894    2             

Converged after 5 iterations.

Dipole moment: (36.104901, 25.019426, -0.140081) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.700156
Potential:     +465.342636
External:        +0.000000
XC:            -121.812112
Entropy (-ST):   -0.550577
Local:          +10.949026
--------------------------
Free energy:   -266.771183
Extrapolated:  -266.495894

Fermi level: -2.43379

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.67913    0.23020
  0   295     -2.64312    0.22256
  0   296     -2.61366    0.21450
  0   297     -2.47165    0.14838

  1   294     -2.74347    0.23919
  1   295     -2.71315    0.23558
  1   296     -2.67395    0.22924
  1   297     -2.55235    0.19149



Forces in eV/Ang:
  0 Cu    0.00031    0.00206    0.04174
  1 Cu    0.00174   -0.00083    0.04706
  2 Cu   -0.00078   -0.00111    0.04099
  3 Cu    0.00269    0.00090    0.04535
  4 Cu    0.00395    0.00526   -0.00588
  5 Cu    0.00246    0.02447   -0.01434
  6 Cu   -0.00464   -0.00074   -0.01429
  7 Cu    0.00052    0.02077    0.00230
  8 Cu   -0.01489   -0.00910   -0.01036
  9 Cu   -0.00882   -0.00639   -0.01055
 10 Cu   -0.00366   -0.00425   -0.00693
 11 Cu    0.00254   -0.00360   -0.00413
 12 Cu   -0.01704   -0.01591    0.01218
 13 Cu    0.04616   -0.06554   -0.14229
 14 Cu   -0.01290    0.05542   -0.21444
 15 Cu   -0.00096   -0.01217   -0.04717
 16 Cu    0.00010    0.00187    0.04414
 17 Cu    0.00220    0.00104    0.03778
 18 Cu    0.00007    0.00155    0.04196
 19 Cu    0.00102    0.00053    0.04103
 20 Cu   -0.00359    0.00340   -0.01835
 21 Cu   -0.00290    0.01555   -0.00649
 22 Cu   -0.00789    0.01801   -0.02397
 23 Cu   -0.00123    0.02890   -0.04160
 24 Cu    0.00072    0.00048    0.00496
 25 Cu    0.00445    0.00126   -0.00213
 26 Cu   -0.00079   -0.00205    0.00568
 27 Cu    0.00036   -0.01260    0.01201
 28 Cu    0.00783   -0.01511    0.01519
 29 Cu   -0.00397   -0.00986    0.01117
 30 Cu    0.00206    0.00179    0.04491
 31 Cu   -0.00304   -0.00130    0.04032
 32 Cu   -0.00870    0.02848    0.02055
 33 Cu   -0.00364    0.00820   -0.03776
 34 Cu    0.02138   -0.01326   -0.02579
 35 Cu    0.00508    0.00092   -0.00137
 36 Cu    0.01567   -0.01044    0.02664
 37 Cu   -0.00209    0.00103    0.02255
 38 Cu    0.00166    0.00552    0.04198
 39 Cu   -0.00189    0.00007    0.04428
 40 Cu   -0.00699    0.01700   -0.02942
 41 Cu    0.00551   -0.00105   -0.01622
 42 Cu    0.00828    0.01620   -0.02529
 43 Cu   -0.00472   -0.00007    0.00152
 44 Cu   -0.00070   -0.00062    0.00654
 45 Cu   -0.00085    0.00783    0.02489
 46 Cu   -0.00034    0.00040    0.01943
 47 Cu   -0.00273   -0.00445    0.01439
 48 H    -0.01030   -0.00748    0.00224
 49 H     0.04654    0.01469   -0.00528
 50 H    -0.01770    0.09121   -0.15270
 51 H    -0.09504   -0.06510   -0.21547
 52 H    -0.12069    0.25279    1.30774
 53 H     0.04237   -0.01355   -0.02105
 54 H     0.04701   -0.01138   -0.02454
 55 H    -0.07368    0.06695   -0.14763
 56 H     0.14556   -0.35376   -0.05668
 57 H     0.01818   -0.04285   -0.02189
 58 H     0.03082   -0.01626   -0.00285
 59 H    -0.00206    0.00263   -0.00190
 60 H     0.00504   -0.00788    0.01787
 61 H     0.02446    0.03186   -0.02171
 62 H     0.01385    0.02323   -0.00636
 63 H     0.06364    0.10375   -0.03814
 64 H    -0.01089    0.04970   -0.02159
 65 O    -0.04856    0.00659   -0.01084
 66 O    -0.08562   -0.33633   -0.37951
 67 O     0.00636    0.00902   -0.00670
 68 O    -0.08050    0.19317   -0.42747
 69 O    -0.03462   -0.01891    0.03241
 70 O     0.02808    0.04037   -0.01156
 71 O     0.11534   -0.05033   -0.05301
 72 O    -0.03937   -0.01378    0.03101

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH   H  H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167324    1.503178   14.201904    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446320    3.719994   14.193251    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733926    1.502303   14.207780    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019035    3.718349   14.201142    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305444    4.476662   16.301081    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.997447    2.272953   16.376818    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728596    4.466232   16.300116    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445257    2.256896   16.327540    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731838    5.940746   14.204894    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018100    8.175391   14.194546    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301496    5.945947   14.201171    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583412    8.178552   14.194603    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588292    6.708746   16.294422    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293917    8.941460   16.303402    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.015551    6.708143   16.288049    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.288779    1.503272   14.213277    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584183    3.719945   14.191741    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152828    4.478811   16.278413    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581219    2.250758   16.294108    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162666    5.949641   14.191517    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447071    8.175292   14.189291    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728433    8.928205   16.284362    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441683    6.702759   16.289604    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159241    8.932121   16.282293    ( 0.0000,  0.0000,  0.0000)
  48 H      0.282587    1.246525   20.080146    ( 0.0000,  0.0000,  0.0000)
  49 H      7.194533    2.120255   19.043990    ( 0.0000,  0.0000,  0.0000)
  50 H      5.843745    2.146723   20.797204    ( 0.0000,  0.0000,  0.0000)
  51 H      2.928591    4.065901   19.507258    ( 0.0000,  0.0000,  0.0000)
  52 H      3.958805    3.596661   18.159125    ( 0.0000,  0.0000,  0.0000)
  53 H      0.778491    3.556873   20.054887    ( 0.0000,  0.0000,  0.0000)
  54 H      0.983819    4.733908   19.042916    ( 0.0000,  0.0000,  0.0000)
  55 H      4.488842    1.307923   20.713053    ( 0.0000,  0.0000,  0.0000)
  56 H      4.332934    3.141975   19.954629    ( 0.0000,  0.0000,  0.0000)
  57 H      0.424454    5.826554   20.835084    ( 0.0000,  0.0000,  0.0000)
  58 H      6.687612    6.522069   20.949369    ( 0.0000,  0.0000,  0.0000)
  59 H      2.815863    8.681041   20.056518    ( 0.0000,  0.0000,  0.0000)
  60 H      4.005906    8.760230   19.023721    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611175    7.862240   20.422116    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973196    8.485586   18.985039    ( 0.0000,  0.0000,  0.0000)
  63 H      4.665700    5.584077   20.236832    ( 0.0000,  0.0000,  0.0000)
  64 H      4.520479    7.127758   20.527624    ( 0.0000,  0.0000,  0.0000)
  65 O      7.480068    2.131728   19.998088    ( 0.0000,  0.0000,  0.0000)
  66 O      3.913532    3.898717   19.229091    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095591    8.681001   19.952354    ( 0.0000,  0.0000,  0.0000)
  68 O      4.845431    2.235986   20.909662    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.027619    6.680841   21.066833    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833855    8.708072   20.001649    ( 0.0000,  0.0000,  0.0000)
  71 O      1.302141    4.423261   19.934757    ( 0.0000,  0.0000,  0.0000)
  72 O      4.989981    6.298516   20.836140    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:49:54  -6.50   +inf  -266.496122    2             
iter:   2  12:50:57  -6.22  -4.11  -266.495941    2             
iter:   3  12:52:00  -7.08  -4.19  -266.495882    2             
iter:   4  12:53:03  -7.51  -5.19  -266.495880    2             

Converged after 4 iterations.

Dipole moment: (36.110765, 25.019157, -0.140197) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.688754
Potential:     +465.333398
External:        +0.000000
XC:            -121.814623
Entropy (-ST):   -0.550568
Local:          +10.949384
--------------------------
Free energy:   -266.771164
Extrapolated:  -266.495880

Fermi level: -2.43367

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.67901    0.23020
  0   295     -2.64299    0.22256
  0   296     -2.61354    0.21450
  0   297     -2.47153    0.14838

  1   294     -2.74335    0.23919
  1   295     -2.71303    0.23558
  1   296     -2.67383    0.22924
  1   297     -2.55229    0.19152



Forces in eV/Ang:
  0 Cu    0.00032    0.00210    0.04222
  1 Cu    0.00173   -0.00081    0.04751
  2 Cu   -0.00078   -0.00108    0.04149
  3 Cu    0.00271    0.00090    0.04583
  4 Cu    0.00395    0.00526   -0.00546
  5 Cu    0.00246    0.02447   -0.01392
  6 Cu   -0.00465   -0.00071   -0.01387
  7 Cu    0.00051    0.02079    0.00272
  8 Cu   -0.01489   -0.00909   -0.01020
  9 Cu   -0.00885   -0.00630   -0.01041
 10 Cu   -0.00365   -0.00427   -0.00681
 11 Cu    0.00257   -0.00353   -0.00396
 12 Cu   -0.01693   -0.01602    0.01244
 13 Cu    0.04635   -0.06569   -0.14177
 14 Cu   -0.01286    0.05544   -0.21430
 15 Cu   -0.00105   -0.01225   -0.04679
 16 Cu    0.00008    0.00186    0.04460
 17 Cu    0.00218    0.00104    0.03829
 18 Cu    0.00007    0.00153    0.04243
 19 Cu    0.00104    0.00052    0.04150
 20 Cu   -0.00356    0.00337   -0.01791
 21 Cu   -0.00289    0.01554   -0.00602
 22 Cu   -0.00788    0.01803   -0.02345
 23 Cu   -0.00125    0.02891   -0.04141
 24 Cu    0.00069    0.00038    0.00516
 25 Cu    0.00449    0.00124   -0.00197
 26 Cu   -0.00076   -0.00214    0.00587
 27 Cu    0.00030   -0.01257    0.01210
 28 Cu    0.00776   -0.01502    0.01567
 29 Cu   -0.00399   -0.00973    0.01140
 30 Cu    0.00206    0.00180    0.04538
 31 Cu   -0.00305   -0.00129    0.04079
 32 Cu   -0.00868    0.02846    0.02097
 33 Cu   -0.00362    0.00821   -0.03730
 34 Cu    0.02140   -0.01325   -0.02560
 35 Cu    0.00510    0.00101   -0.00118
 36 Cu    0.01553   -0.01053    0.02673
 37 Cu   -0.00216    0.00104    0.02308
 38 Cu    0.00166    0.00551    0.04247
 39 Cu   -0.00189    0.00006    0.04479
 40 Cu   -0.00700    0.01697   -0.02893
 41 Cu    0.00549   -0.00108   -0.01576
 42 Cu    0.00827    0.01620   -0.02479
 43 Cu   -0.00472   -0.00008    0.00168
 44 Cu   -0.00069   -0.00072    0.00674
 45 Cu   -0.00076    0.00781    0.02529
 46 Cu   -0.00025    0.00051    0.01945
 47 Cu   -0.00275   -0.00437    0.01472
 48 H    -0.01150   -0.00558    0.00173
 49 H     0.04502    0.01466   -0.01028
 50 H    -0.01710    0.09114   -0.15286
 51 H    -0.09457   -0.06512   -0.21560
 52 H    -0.12057    0.25286    1.30799
 53 H     0.04233   -0.01359   -0.02126
 54 H     0.04668   -0.01111   -0.02569
 55 H    -0.07328    0.06756   -0.14759
 56 H     0.14565   -0.35360   -0.05684
 57 H     0.01514   -0.03753   -0.02050
 58 H     0.02661   -0.01695   -0.00339
 59 H     0.00026    0.00267   -0.00236
 60 H     0.00610   -0.00761    0.01218
 61 H     0.02429    0.03208   -0.02190
 62 H     0.01360    0.02287   -0.00819
 63 H     0.06151    0.09878   -0.04224
 64 H    -0.00855    0.04542   -0.02025
 65 O    -0.04633    0.00544   -0.00643
 66 O    -0.08568   -0.33660   -0.37969
 67 O     0.00667    0.00922   -0.00519
 68 O    -0.08095    0.19225   -0.42730
 69 O    -0.02881   -0.02345    0.03144
 70 O     0.02588    0.03974   -0.00633
 71 O     0.11534   -0.05012   -0.05202
 72 O    -0.03980   -0.00630    0.03286

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH   H  H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167324    1.503176   14.201905    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446320    3.719994   14.193252    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733923    1.502304   14.207783    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019032    3.718350   14.201140    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305434    4.476661   16.301085    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.997442    2.272960   16.376826    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728600    4.466228   16.300116    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445255    2.256894   16.327534    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731836    5.940745   14.204895    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018099    8.175390   14.194547    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301494    5.945947   14.201174    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583412    8.178550   14.194603    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588289    6.708746   16.294419    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293913    8.941463   16.303400    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.015549    6.708138   16.288050    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.288777    1.503272   14.213278    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584182    3.719947   14.191744    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152828    4.478810   16.278411    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581215    2.250759   16.294108    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162665    5.949642   14.191520    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447067    8.175291   14.189292    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728431    8.928208   16.284361    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441682    6.702755   16.289604    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159238    8.932121   16.282288    ( 0.0000,  0.0000,  0.0000)
  48 H      0.282604    1.246496   20.080147    ( 0.0000,  0.0000,  0.0000)
  49 H      7.194566    2.120255   19.044048    ( 0.0000,  0.0000,  0.0000)
  50 H      5.843750    2.146688   20.797216    ( 0.0000,  0.0000,  0.0000)
  51 H      2.928634    4.065905   19.507282    ( 0.0000,  0.0000,  0.0000)
  52 H      3.958860    3.596671   18.159133    ( 0.0000,  0.0000,  0.0000)
  53 H      0.778492    3.556871   20.054894    ( 0.0000,  0.0000,  0.0000)
  54 H      0.983837    4.733901   19.042931    ( 0.0000,  0.0000,  0.0000)
  55 H      4.488848    1.307873   20.713053    ( 0.0000,  0.0000,  0.0000)
  56 H      4.332955    3.141974   19.954648    ( 0.0000,  0.0000,  0.0000)
  57 H      0.424501    5.826463   20.835055    ( 0.0000,  0.0000,  0.0000)
  58 H      6.687663    6.522057   20.949375    ( 0.0000,  0.0000,  0.0000)
  59 H      2.815838    8.681033   20.056522    ( 0.0000,  0.0000,  0.0000)
  60 H      4.005891    8.760211   19.023789    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611180    7.862229   20.422120    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973200    8.485583   18.985066    ( 0.0000,  0.0000,  0.0000)
  63 H      4.665731    5.584110   20.236865    ( 0.0000,  0.0000,  0.0000)
  64 H      4.520456    7.127783   20.527606    ( 0.0000,  0.0000,  0.0000)
  65 O      7.480035    2.131748   19.998004    ( 0.0000,  0.0000,  0.0000)
  66 O      3.913594    3.898735   19.229121    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095587    8.680979   19.952332    ( 0.0000,  0.0000,  0.0000)
  68 O      4.845455    2.235953   20.909686    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.027721    6.680877   21.066857    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833900    8.708059   20.001558    ( 0.0000,  0.0000,  0.0000)
  71 O      1.302182    4.423234   19.934720    ( 0.0000,  0.0000,  0.0000)
  72 O      4.989988    6.298370   20.836109    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:55:47  -6.84   +inf  -266.495851    2             
iter:   2  12:56:50  -6.81  -4.41  -266.495903    2             
iter:   3  12:57:53  -7.74  -4.46  -266.495846    2             

Converged after 3 iterations.

Dipole moment: (36.117735, 25.019083, -0.140389) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.698965
Potential:     +465.343752
External:        +0.000000
XC:            -121.815156
Entropy (-ST):   -0.550572
Local:          +10.949809
--------------------------
Free energy:   -266.771132
Extrapolated:  -266.495846

Fermi level: -2.43382

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.67917    0.23021
  0   295     -2.64312    0.22256
  0   296     -2.61365    0.21449
  0   297     -2.47167    0.14838

  1   294     -2.74351    0.23919
  1   295     -2.71321    0.23559
  1   296     -2.67398    0.22924
  1   297     -2.55237    0.19149



Forces in eV/Ang:
  0 Cu   -0.00008    0.00189    0.04254
  1 Cu    0.00164   -0.00097    0.04838
  2 Cu   -0.00047   -0.00136    0.04127
  3 Cu    0.00243    0.00068    0.04598
  4 Cu    0.00425    0.00508   -0.00599
  5 Cu    0.00294    0.02449   -0.01493
  6 Cu   -0.00469   -0.00088   -0.01420
  7 Cu    0.00051    0.02084    0.00232
  8 Cu   -0.01535   -0.00864   -0.01003
  9 Cu   -0.00910   -0.00621   -0.01044
 10 Cu   -0.00299   -0.00455   -0.00708
 11 Cu    0.00293   -0.00396   -0.00457
 12 Cu   -0.01627   -0.01608    0.01366
 13 Cu    0.04665   -0.06621   -0.14095
 14 Cu   -0.01360    0.05588   -0.21270
 15 Cu   -0.00158   -0.01220   -0.04537
 16 Cu    0.00060    0.00209    0.04518
 17 Cu    0.00263    0.00099    0.03813
 18 Cu   -0.00039    0.00178    0.04298
 19 Cu    0.00088    0.00080    0.04201
 20 Cu   -0.00404    0.00351   -0.01872
 21 Cu   -0.00289    0.01553   -0.00662
 22 Cu   -0.00793    0.01772   -0.02442
 23 Cu   -0.00132    0.02913   -0.04144
 24 Cu    0.00048    0.00083    0.00506
 25 Cu    0.00423    0.00110   -0.00231
 26 Cu   -0.00134   -0.00164    0.00594
 27 Cu    0.00075   -0.01255    0.01405
 28 Cu    0.00760   -0.01498    0.01697
 29 Cu   -0.00455   -0.00933    0.01294
 30 Cu    0.00214    0.00165    0.04595
 31 Cu   -0.00268   -0.00130    0.04117
 32 Cu   -0.00916    0.02880    0.02029
 33 Cu   -0.00388    0.00834   -0.03807
 34 Cu    0.02122   -0.01314   -0.02576
 35 Cu    0.00499    0.00051   -0.00116
 36 Cu    0.01564   -0.01041    0.02846
 37 Cu   -0.00195    0.00105    0.02431
 38 Cu    0.00163    0.00572    0.04246
 39 Cu   -0.00217    0.00016    0.04467
 40 Cu   -0.00677    0.01683   -0.03031
 41 Cu    0.00573   -0.00094   -0.01660
 42 Cu    0.00832    0.01623   -0.02576
 43 Cu   -0.00439   -0.00054    0.00186
 44 Cu    0.00011   -0.00077    0.00691
 45 Cu   -0.00067    0.00739    0.02674
 46 Cu   -0.00014    0.00049    0.02152
 47 Cu   -0.00265   -0.00439    0.01663
 48 H    -0.01271   -0.00373    0.00114
 49 H     0.04322    0.01462   -0.01631
 50 H    -0.01674    0.09107   -0.15291
 51 H    -0.09408   -0.06508   -0.21565
 52 H    -0.12050    0.25302    1.30849
 53 H     0.04243   -0.01345   -0.02152
 54 H     0.04641   -0.01083   -0.02692
 55 H    -0.07268    0.06855   -0.14742
 56 H     0.14582   -0.35345   -0.05679
 57 H     0.01137   -0.03096   -0.01876
 58 H     0.02228   -0.01760   -0.00388
 59 H     0.00255    0.00265   -0.00292
 60 H     0.00735   -0.00734    0.00536
 61 H     0.02390    0.03204   -0.02193
 62 H     0.01332    0.02237   -0.01034
 63 H     0.05918    0.09321   -0.04670
 64 H    -0.00581    0.04028   -0.01867
 65 O    -0.04405    0.00392   -0.00276
 66 O    -0.08606   -0.33648   -0.38017
 67 O     0.00737    0.00978   -0.00389
 68 O    -0.08137    0.19140   -0.42690
 69 O    -0.02299   -0.02664    0.03059
 70 O     0.02322    0.03889   -0.00187
 71 O     0.11565   -0.05022   -0.05122
 72 O    -0.04067    0.00086    0.03498

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH   H  H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
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 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167324    1.503175   14.201905    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446320    3.719993   14.193254    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733919    1.502306   14.207786    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019028    3.718351   14.201138    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305423    4.476658   16.301092    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.997436    2.272967   16.376836    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728603    4.466223   16.300117    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445252    2.256892   16.327529    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731833    5.940745   14.204896    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018098    8.175389   14.194549    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301492    5.945947   14.201177    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583412    8.178548   14.194603    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588284    6.708745   16.294417    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293909    8.941466   16.303399    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.015546    6.708132   16.288053    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.288775    1.503272   14.213279    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584181    3.719949   14.191748    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152828    4.478808   16.278410    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581210    2.250759   16.294109    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162664    5.949641   14.191524    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447064    8.175291   14.189293    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728429    8.928212   16.284361    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441681    6.702750   16.289604    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159236    8.932122   16.282284    ( 0.0000,  0.0000,  0.0000)
  48 H      0.282623    1.246464   20.080147    ( 0.0000,  0.0000,  0.0000)
  49 H      7.194604    2.120255   19.044108    ( 0.0000,  0.0000,  0.0000)
  50 H      5.843758    2.146645   20.797230    ( 0.0000,  0.0000,  0.0000)
  51 H      2.928688    4.065910   19.507310    ( 0.0000,  0.0000,  0.0000)
  52 H      3.958927    3.596684   18.159143    ( 0.0000,  0.0000,  0.0000)
  53 H      0.778492    3.556870   20.054901    ( 0.0000,  0.0000,  0.0000)
  54 H      0.983858    4.733894   19.042947    ( 0.0000,  0.0000,  0.0000)
  55 H      4.488858    1.307813   20.713053    ( 0.0000,  0.0000,  0.0000)
  56 H      4.332981    3.141973   19.954671    ( 0.0000,  0.0000,  0.0000)
  57 H      0.424552    5.826363   20.835023    ( 0.0000,  0.0000,  0.0000)
  58 H      6.687717    6.522040   20.949381    ( 0.0000,  0.0000,  0.0000)
  59 H      2.815811    8.681022   20.056525    ( 0.0000,  0.0000,  0.0000)
  60 H      4.005875    8.760189   19.023857    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611185    7.862215   20.422125    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973204    8.485579   18.985095    ( 0.0000,  0.0000,  0.0000)
  63 H      4.665763    5.584138   20.236896    ( 0.0000,  0.0000,  0.0000)
  64 H      4.520433    7.127803   20.527586    ( 0.0000,  0.0000,  0.0000)
  65 O      7.480000    2.131770   19.997910    ( 0.0000,  0.0000,  0.0000)
  66 O      3.913669    3.898757   19.229158    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095584    8.680954   19.952308    ( 0.0000,  0.0000,  0.0000)
  68 O      4.845483    2.235911   20.909716    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.027834    6.680914   21.066885    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833950    8.708043   20.001456    ( 0.0000,  0.0000,  0.0000)
  71 O      1.302233    4.423202   19.934677    ( 0.0000,  0.0000,  0.0000)
  72 O      4.989994    6.298209   20.836077    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:02:43  -6.04   +inf  -266.495930    2             
iter:   2  13:03:46  -6.75  -4.32  -266.495889    2             
iter:   3  13:04:49  -7.19  -4.52  -266.495809    2             
iter:   4  13:05:52  -7.05  -4.77  -266.495789    2             
iter:   5  13:06:55  -7.62  -5.25  -266.495793    2             

Converged after 5 iterations.

Dipole moment: (36.125814, 25.018621, -0.140045) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.678922
Potential:     +465.327558
External:        +0.000000
XC:            -121.818683
Entropy (-ST):   -0.550572
Local:          +10.949540
--------------------------
Free energy:   -266.771078
Extrapolated:  -266.495793

Fermi level: -2.43351

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.67888    0.23021
  0   295     -2.64283    0.22256
  0   296     -2.61337    0.21449
  0   297     -2.47137    0.14838

  1   294     -2.74320    0.23919
  1   295     -2.71288    0.23558
  1   296     -2.67367    0.22924
  1   297     -2.55212    0.19151



Forces in eV/Ang:
  0 Cu    0.00014    0.00198    0.04257
  1 Cu    0.00169   -0.00088    0.04811
  2 Cu   -0.00063   -0.00124    0.04160
  3 Cu    0.00259    0.00080    0.04610
  4 Cu    0.00410    0.00519   -0.00566
  5 Cu    0.00272    0.02446   -0.01434
  6 Cu   -0.00465   -0.00077   -0.01395
  7 Cu    0.00049    0.02080    0.00260
  8 Cu   -0.01515   -0.00882   -0.01039
  9 Cu   -0.00902   -0.00619   -0.01073
 10 Cu   -0.00325   -0.00444   -0.00722
 11 Cu    0.00282   -0.00373   -0.00452
 12 Cu   -0.01651   -0.01608    0.01247
 13 Cu    0.04647   -0.06597   -0.14185
 14 Cu   -0.01327    0.05555   -0.21373
 15 Cu   -0.00130   -0.01222   -0.04629
 16 Cu    0.00032    0.00198    0.04508
 17 Cu    0.00238    0.00102    0.03843
 18 Cu   -0.00013    0.00166    0.04288
 19 Cu    0.00095    0.00066    0.04194
 20 Cu   -0.00381    0.00341   -0.01821
 21 Cu   -0.00288    0.01554   -0.00623
 22 Cu   -0.00789    0.01786   -0.02381
 23 Cu   -0.00130    0.02905   -0.04168
 24 Cu    0.00054    0.00057    0.00491
 25 Cu    0.00437    0.00114   -0.00240
 26 Cu   -0.00108   -0.00191    0.00565
 27 Cu    0.00053   -0.01255    0.01262
 28 Cu    0.00768   -0.01501    0.01577
 29 Cu   -0.00429   -0.00942    0.01161
 30 Cu    0.00208    0.00173    0.04584
 31 Cu   -0.00288   -0.00129    0.04122
 32 Cu   -0.00893    0.02864    0.02070
 33 Cu   -0.00378    0.00832   -0.03757
 34 Cu    0.02128   -0.01315   -0.02589
 35 Cu    0.00501    0.00080   -0.00144
 36 Cu    0.01553   -0.01048    0.02707
 37 Cu   -0.00206    0.00103    0.02295
 38 Cu    0.00164    0.00560    0.04270
 39 Cu   -0.00200    0.00009    0.04495
 40 Cu   -0.00686    0.01684   -0.02952
 41 Cu    0.00559   -0.00102   -0.01606
 42 Cu    0.00826    0.01621   -0.02516
 43 Cu   -0.00455   -0.00033    0.00145
 44 Cu   -0.00022   -0.00081    0.00657
 45 Cu   -0.00071    0.00759    0.02525
 46 Cu   -0.00022    0.00059    0.01994
 47 Cu   -0.00271   -0.00437    0.01524
 48 H    -0.01411   -0.00123    0.00089
 49 H     0.04125    0.01443   -0.02290
 50 H    -0.01607    0.09101   -0.15300
 51 H    -0.09342   -0.06522   -0.21597
 52 H    -0.12051    0.25306    1.30860
 53 H     0.04250   -0.01342   -0.02160
 54 H     0.04593   -0.01039   -0.02839
 55 H    -0.07229    0.06949   -0.14721
 56 H     0.14575   -0.35326   -0.05709
 57 H     0.00762   -0.02377   -0.01675
 58 H     0.01685   -0.01869   -0.00462
 59 H     0.00547    0.00268   -0.00306
 60 H     0.00853   -0.00695   -0.00198
 61 H     0.02370    0.03206   -0.02189
 62 H     0.01301    0.02184   -0.01273
 63 H     0.05624    0.08725   -0.05191
 64 H    -0.00281    0.03508   -0.01656
 65 O    -0.03874    0.00050    0.00845
 66 O    -0.08691   -0.33691   -0.37999
 67 O     0.00798    0.01057    0.00019
 68 O    -0.08309    0.18965   -0.42717
 69 O    -0.00860   -0.03642    0.02837
 70 O     0.01709    0.03818    0.01051
 71 O     0.11534   -0.05034   -0.04844
 72 O    -0.04156    0.01754    0.03922

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH   H  H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167324    1.503173   14.201906    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446320    3.719992   14.193255    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733915    1.502307   14.207790    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019023    3.718352   14.201136    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305409    4.476656   16.301100    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.997430    2.272976   16.376848    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728607    4.466217   16.300119    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445248    2.256889   16.327523    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731830    5.940744   14.204897    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018096    8.175388   14.194550    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301489    5.945948   14.201181    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583411    8.178545   14.194603    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588279    6.708744   16.294415    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293903    8.941469   16.303398    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.015542    6.708125   16.288056    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.288772    1.503271   14.213280    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584179    3.719950   14.191752    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152828    4.478806   16.278409    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581204    2.250760   16.294110    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162663    5.949641   14.191528    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447060    8.175290   14.189294    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728427    8.928217   16.284361    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441680    6.702744   16.289605    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159232    8.932122   16.282279    ( 0.0000,  0.0000,  0.0000)
  48 H      0.282641    1.246431   20.080147    ( 0.0000,  0.0000,  0.0000)
  49 H      7.194643    2.120255   19.044163    ( 0.0000,  0.0000,  0.0000)
  50 H      5.843769    2.146594   20.797247    ( 0.0000,  0.0000,  0.0000)
  51 H      2.928754    4.065916   19.507342    ( 0.0000,  0.0000,  0.0000)
  52 H      3.959007    3.596699   18.159155    ( 0.0000,  0.0000,  0.0000)
  53 H      0.778493    3.556868   20.054910    ( 0.0000,  0.0000,  0.0000)
  54 H      0.983882    4.733886   19.042962    ( 0.0000,  0.0000,  0.0000)
  55 H      4.488870    1.307745   20.713054    ( 0.0000,  0.0000,  0.0000)
  56 H      4.333012    3.141972   19.954697    ( 0.0000,  0.0000,  0.0000)
  57 H      0.424603    5.826261   20.834989    ( 0.0000,  0.0000,  0.0000)
  58 H      6.687768    6.522018   20.949387    ( 0.0000,  0.0000,  0.0000)
  59 H      2.815787    8.681010   20.056528    ( 0.0000,  0.0000,  0.0000)
  60 H      4.005860    8.760164   19.023918    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611191    7.862198   20.422130    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973208    8.485573   18.985124    ( 0.0000,  0.0000,  0.0000)
  63 H      4.665794    5.584155   20.236921    ( 0.0000,  0.0000,  0.0000)
  64 H      4.520414    7.127813   20.527568    ( 0.0000,  0.0000,  0.0000)
  65 O      7.479967    2.131790   19.997817    ( 0.0000,  0.0000,  0.0000)
  66 O      3.913756    3.898783   19.229202    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095581    8.680926   19.952287    ( 0.0000,  0.0000,  0.0000)
  68 O      4.845514    2.235857   20.909753    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.027945    6.680942   21.066914    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833998    8.708021   20.001358    ( 0.0000,  0.0000,  0.0000)
  71 O      1.302293    4.423163   19.934630    ( 0.0000,  0.0000,  0.0000)
  72 O      4.990000    6.298048   20.836046    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:08:49  -6.83   +inf  -266.495731    2             
iter:   2  13:09:52  -7.58  -4.74  -266.495744    2             
iter:   3  13:10:55  -8.12  -4.83  -266.495726    2             

Converged after 3 iterations.

Dipole moment: (36.133185, 25.017927, -0.139619) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.680382
Potential:     +465.330081
External:        +0.000000
XC:            -121.819898
Entropy (-ST):   -0.550568
Local:          +10.949757
--------------------------
Free energy:   -266.771010
Extrapolated:  -266.495726

Fermi level: -2.43361

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.67896    0.23020
  0   295     -2.64290    0.22255
  0   296     -2.61347    0.21450
  0   297     -2.47146    0.14838

  1   294     -2.74331    0.23919
  1   295     -2.71300    0.23559
  1   296     -2.67377    0.22924
  1   297     -2.55213    0.19147



Forces in eV/Ang:
  0 Cu    0.00048    0.00226    0.04068
  1 Cu    0.00178   -0.00073    0.04574
  2 Cu   -0.00096   -0.00088    0.04032
  3 Cu    0.00283    0.00098    0.04440
  4 Cu    0.00378    0.00531   -0.00593
  5 Cu    0.00213    0.02447   -0.01412
  6 Cu   -0.00465   -0.00068   -0.01451
  7 Cu    0.00053    0.02076    0.00216
  8 Cu   -0.01465   -0.00935   -0.01028
  9 Cu   -0.00868   -0.00644   -0.01035
 10 Cu   -0.00405   -0.00413   -0.00667
 11 Cu    0.00238   -0.00338   -0.00355
 12 Cu   -0.01709   -0.01578    0.01244
 13 Cu    0.04613   -0.06550   -0.14193
 14 Cu   -0.01270    0.05538   -0.21454
 15 Cu   -0.00083   -0.01219   -0.04708
 16 Cu   -0.00018    0.00171    0.04297
 17 Cu    0.00193    0.00109    0.03705
 18 Cu    0.00033    0.00133    0.04086
 19 Cu    0.00118    0.00036    0.03996
 20 Cu   -0.00328    0.00337   -0.01824
 21 Cu   -0.00291    0.01558   -0.00654
 22 Cu   -0.00792    0.01827   -0.02376
 23 Cu   -0.00119    0.02872   -0.04132
 24 Cu    0.00085    0.00021    0.00524
 25 Cu    0.00464    0.00133   -0.00182
 26 Cu   -0.00046   -0.00223    0.00576
 27 Cu    0.00016   -0.01263    0.01190
 28 Cu    0.00802   -0.01522    0.01559
 29 Cu   -0.00366   -0.00997    0.01136
 30 Cu    0.00209    0.00189    0.04381
 31 Cu   -0.00322   -0.00132    0.03919
 32 Cu   -0.00840    0.02823    0.02059
 33 Cu   -0.00347    0.00802   -0.03770
 34 Cu    0.02157   -0.01332   -0.02548
 35 Cu    0.00514    0.00113   -0.00105
 36 Cu    0.01550   -0.01051    0.02665
 37 Cu   -0.00207    0.00104    0.02304
 38 Cu    0.00167    0.00537    0.04103
 39 Cu   -0.00178    0.00003    0.04350
 40 Cu   -0.00719    0.01718   -0.02891
 41 Cu    0.00538   -0.00111   -0.01612
 42 Cu    0.00831    0.01619   -0.02510
 43 Cu   -0.00489    0.00022    0.00156
 44 Cu   -0.00115   -0.00052    0.00661
 45 Cu   -0.00096    0.00788    0.02520
 46 Cu   -0.00038    0.00051    0.01922
 47 Cu   -0.00277   -0.00447    0.01438
 48 H    -0.01549    0.00078    0.00011
 49 H     0.03937    0.01443   -0.02905
 50 H    -0.01562    0.09087   -0.15311
 51 H    -0.09295   -0.06512   -0.21592
 52 H    -0.12017    0.25318    1.30866
 53 H     0.04260   -0.01329   -0.02198
 54 H     0.04565   -0.01022   -0.02959
 55 H    -0.07157    0.07037   -0.14710
 56 H     0.14607   -0.35308   -0.05703
 57 H     0.00359   -0.01708   -0.01499
 58 H     0.01216   -0.01939   -0.00517
 59 H     0.00794    0.00268   -0.00382
 60 H     0.00980   -0.00668   -0.00872
 61 H     0.02322    0.03217   -0.02203
 62 H     0.01270    0.02138   -0.01479
 63 H     0.05408    0.08173   -0.05630
 64 H    -0.00007    0.02995   -0.01515
 65 O    -0.03704   -0.00050    0.01109
 66 O    -0.08664   -0.33599   -0.37820
 67 O     0.00850    0.01094    0.00112
 68 O    -0.08288    0.18876   -0.42652
 69 O    -0.00443   -0.03905    0.02770
 70 O     0.01526    0.03731    0.01377
 71 O     0.11587   -0.05057   -0.04782
 72 O    -0.04197    0.02305    0.04075

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH   H  H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167324    1.503170   14.201907    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446320    3.719991   14.193258    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733909    1.502310   14.207794    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019017    3.718353   14.201133    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305392    4.476652   16.301110    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.997421    2.272988   16.376863    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728613    4.466209   16.300120    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445243    2.256886   16.327515    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731827    5.940743   14.204898    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018095    8.175386   14.194553    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301485    5.945948   14.201185    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583410    8.178542   14.194603    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588273    6.708742   16.294411    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293897    8.941473   16.303395    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.015537    6.708117   16.288060    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.288768    1.503271   14.213281    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584177    3.719953   14.191758    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152827    4.478803   16.278406    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581196    2.250761   16.294111    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162661    5.949641   14.191534    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447055    8.175289   14.189296    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728424    8.928223   16.284359    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441678    6.702737   16.289606    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159228    8.932123   16.282272    ( 0.0000,  0.0000,  0.0000)
  48 H      0.282660    1.246397   20.080144    ( 0.0000,  0.0000,  0.0000)
  49 H      7.194687    2.120254   19.044211    ( 0.0000,  0.0000,  0.0000)
  50 H      5.843786    2.146528   20.797268    ( 0.0000,  0.0000,  0.0000)
  51 H      2.928841    4.065923   19.507384    ( 0.0000,  0.0000,  0.0000)
  52 H      3.959112    3.596719   18.159172    ( 0.0000,  0.0000,  0.0000)
  53 H      0.778495    3.556866   20.054921    ( 0.0000,  0.0000,  0.0000)
  54 H      0.983912    4.733878   19.042977    ( 0.0000,  0.0000,  0.0000)
  55 H      4.488888    1.307661   20.713055    ( 0.0000,  0.0000,  0.0000)
  56 H      4.333052    3.141972   19.954731    ( 0.0000,  0.0000,  0.0000)
  57 H      0.424655    5.826155   20.834952    ( 0.0000,  0.0000,  0.0000)
  58 H      6.687817    6.521987   20.949391    ( 0.0000,  0.0000,  0.0000)
  59 H      2.815766    8.680994   20.056530    ( 0.0000,  0.0000,  0.0000)
  60 H      4.005845    8.760132   19.023972    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611197    7.862178   20.422136    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973211    8.485564   18.985152    ( 0.0000,  0.0000,  0.0000)
  63 H      4.665825    5.584156   20.236934    ( 0.0000,  0.0000,  0.0000)
  64 H      4.520401    7.127806   20.527551    ( 0.0000,  0.0000,  0.0000)
  65 O      7.479937    2.131808   19.997719    ( 0.0000,  0.0000,  0.0000)
  66 O      3.913868    3.898817   19.229259    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095581    8.680892   19.952267    ( 0.0000,  0.0000,  0.0000)
  68 O      4.845552    2.235783   20.909800    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.028060    6.680960   21.066947    ( 0.0000,  0.0000,  0.0000)
  70 O      3.834047    8.707989   20.001256    ( 0.0000,  0.0000,  0.0000)
  71 O      1.302372    4.423112   19.934575    ( 0.0000,  0.0000,  0.0000)
  72 O      4.990005    6.297877   20.836016    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:14:51  -5.81   +inf  -266.496050    2             
iter:   2  13:15:55  -6.09  -4.05  -266.495748    2             
iter:   3  13:16:58  -6.82  -4.13  -266.495649    2             
iter:   4  13:18:01  -6.66  -4.86  -266.495617    2             
iter:   5  13:19:04  -7.84  -5.42  -266.495619    2             

Converged after 5 iterations.

Dipole moment: (36.141820, 25.017752, -0.139620) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.666596
Potential:     +465.319416
External:        +0.000000
XC:            -121.822539
Entropy (-ST):   -0.550575
Local:          +10.949387
--------------------------
Free energy:   -266.770907
Extrapolated:  -266.495619

Fermi level: -2.43338

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.67876    0.23021
  0   295     -2.64270    0.22256
  0   296     -2.61325    0.21450
  0   297     -2.47124    0.14838

  1   294     -2.74308    0.23919
  1   295     -2.71274    0.23558
  1   296     -2.67354    0.22924
  1   297     -2.55196    0.19150



Forces in eV/Ang:
  0 Cu    0.00024    0.00211    0.04186
  1 Cu    0.00172   -0.00084    0.04724
  2 Cu   -0.00074   -0.00111    0.04105
  3 Cu    0.00266    0.00086    0.04541
  4 Cu    0.00399    0.00522   -0.00584
  5 Cu    0.00254    0.02447   -0.01438
  6 Cu   -0.00462   -0.00073   -0.01415
  7 Cu    0.00050    0.02079    0.00243
  8 Cu   -0.01507   -0.00892   -0.01042
  9 Cu   -0.00898   -0.00620   -0.01070
 10 Cu   -0.00341   -0.00441   -0.00717
 11 Cu    0.00280   -0.00363   -0.00430
 12 Cu   -0.01655   -0.01593    0.01181
 13 Cu    0.04619   -0.06578   -0.14245
 14 Cu   -0.01330    0.05537   -0.21397
 15 Cu   -0.00103   -0.01201   -0.04680
 16 Cu    0.00016    0.00186    0.04431
 17 Cu    0.00225    0.00104    0.03787
 18 Cu    0.00001    0.00153    0.04211
 19 Cu    0.00104    0.00056    0.04120
 20 Cu   -0.00365    0.00338   -0.01827
 21 Cu   -0.00287    0.01557   -0.00636
 22 Cu   -0.00790    0.01798   -0.02379
 23 Cu   -0.00126    0.02899   -0.04164
 24 Cu    0.00064    0.00044    0.00495
 25 Cu    0.00449    0.00118   -0.00234
 26 Cu   -0.00092   -0.00204    0.00561
 27 Cu    0.00052   -0.01262    0.01182
 28 Cu    0.00784   -0.01518    0.01485
 29 Cu   -0.00409   -0.00956    0.01080
 30 Cu    0.00209    0.00180    0.04508
 31 Cu   -0.00300   -0.00130    0.04042
 32 Cu   -0.00878    0.02853    0.02058
 33 Cu   -0.00370    0.00825   -0.03767
 34 Cu    0.02137   -0.01317   -0.02584
 35 Cu    0.00503    0.00092   -0.00143
 36 Cu    0.01557   -0.01042    0.02647
 37 Cu   -0.00193    0.00107    0.02192
 38 Cu    0.00165    0.00552    0.04205
 39 Cu   -0.00196    0.00008    0.04440
 40 Cu   -0.00698    0.01692   -0.02936
 41 Cu    0.00553   -0.00105   -0.01611
 42 Cu    0.00825    0.01621   -0.02518
 43 Cu   -0.00467   -0.00016    0.00139
 44 Cu   -0.00046   -0.00079    0.00652
 45 Cu   -0.00086    0.00763    0.02425
 46 Cu   -0.00034    0.00050    0.01920
 47 Cu   -0.00271   -0.00449    0.01427
 48 H    -0.01675    0.00316    0.00001
 49 H     0.03750    0.01420   -0.03553
 50 H    -0.01506    0.09074   -0.15309
 51 H    -0.09220   -0.06528   -0.21629
 52 H    -0.12027    0.25337    1.30921
 53 H     0.04278   -0.01329   -0.02202
 54 H     0.04528   -0.00976   -0.03107
 55 H    -0.07123    0.07126   -0.14681
 56 H     0.14592   -0.35286   -0.05735
 57 H    -0.00002   -0.00996   -0.01295
 58 H     0.00695   -0.02054   -0.00586
 59 H     0.01060    0.00265   -0.00380
 60 H     0.01083   -0.00636   -0.01561
 61 H     0.02306    0.03204   -0.02187
 62 H     0.01244    0.02080   -0.01706
 63 H     0.05140    0.07656   -0.06089
 64 H     0.00254    0.02536   -0.01315
 65 O    -0.03113   -0.00433    0.02324
 66 O    -0.08780   -0.33686   -0.37938
 67 O     0.00921    0.01176    0.00547
 68 O    -0.08488    0.18688   -0.42667
 69 O     0.01143   -0.04927    0.02531
 70 O     0.00847    0.03655    0.02679
 71 O     0.11534   -0.05060   -0.04483
 72 O    -0.04323    0.03987    0.04505

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
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 |    .------------------.  
 |   /                  /   
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 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167323    1.503167   14.201908    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446319    3.719990   14.193260    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733902    1.502312   14.207800    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019009    3.718355   14.201129    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305371    4.476648   16.301122    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.997409    2.273003   16.376882    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728620    4.466199   16.300121    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445237    2.256881   16.327503    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731822    5.940742   14.204899    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018093    8.175384   14.194556    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301481    5.945949   14.201191    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583410    8.178537   14.194602    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588265    6.708741   16.294406    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293888    8.941479   16.303391    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.015531    6.708106   16.288063    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.288763    1.503270   14.213283    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584175    3.719957   14.191765    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152827    4.478799   16.278402    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581187    2.250762   16.294110    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162659    5.949641   14.191541    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447048    8.175288   14.189297    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728421    8.928230   16.284356    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441676    6.702728   16.289605    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159223    8.932124   16.282261    ( 0.0000,  0.0000,  0.0000)
  48 H      0.282678    1.246365   20.080138    ( 0.0000,  0.0000,  0.0000)
  49 H      7.194734    2.120253   19.044240    ( 0.0000,  0.0000,  0.0000)
  50 H      5.843810    2.146445   20.797295    ( 0.0000,  0.0000,  0.0000)
  51 H      2.928953    4.065933   19.507434    ( 0.0000,  0.0000,  0.0000)
  52 H      3.959243    3.596744   18.159193    ( 0.0000,  0.0000,  0.0000)
  53 H      0.778497    3.556863   20.054933    ( 0.0000,  0.0000,  0.0000)
  54 H      0.983948    4.733868   19.042989    ( 0.0000,  0.0000,  0.0000)
  55 H      4.488913    1.307560   20.713058    ( 0.0000,  0.0000,  0.0000)
  56 H      4.333104    3.141972   19.954773    ( 0.0000,  0.0000,  0.0000)
  57 H      0.424703    5.826053   20.834915    ( 0.0000,  0.0000,  0.0000)
  58 H      6.687856    6.521943   20.949395    ( 0.0000,  0.0000,  0.0000)
  59 H      2.815752    8.680973   20.056531    ( 0.0000,  0.0000,  0.0000)
  60 H      4.005833    8.760094   19.024004    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611203    7.862151   20.422144    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973214    8.485549   18.985176    ( 0.0000,  0.0000,  0.0000)
  63 H      4.665851    5.584128   20.236928    ( 0.0000,  0.0000,  0.0000)
  64 H      4.520397    7.127772   20.527539    ( 0.0000,  0.0000,  0.0000)
  65 O      7.479917    2.131820   19.997631    ( 0.0000,  0.0000,  0.0000)
  66 O      3.914006    3.898858   19.229332    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095583    8.680851   19.952256    ( 0.0000,  0.0000,  0.0000)
  68 O      4.845593    2.235684   20.909861    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.028157    6.680952   21.066981    ( 0.0000,  0.0000,  0.0000)
  70 O      3.834088    8.707946   20.001170    ( 0.0000,  0.0000,  0.0000)
  71 O      1.302471    4.423048   19.934515    ( 0.0000,  0.0000,  0.0000)
  72 O      4.990007    6.297721   20.835994    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:20:55  -6.72   +inf  -266.495656    2             
iter:   2  13:21:58  -6.45  -4.21  -266.495525    2             
iter:   3  13:23:01  -7.29  -4.31  -266.495502    2             
iter:   4  13:24:04  -7.82  -5.14  -266.495497    2             

Converged after 4 iterations.

Dipole moment: (36.148906, 25.017347, -0.139776) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.652259
Potential:     +465.307686
External:        +0.000000
XC:            -121.824653
Entropy (-ST):   -0.550568
Local:          +10.949013
--------------------------
Free energy:   -266.770781
Extrapolated:  -266.495497

Fermi level: -2.43335

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.67874    0.23021
  0   295     -2.64265    0.22255
  0   296     -2.61321    0.21449
  0   297     -2.47121    0.14838

  1   294     -2.74305    0.23919
  1   295     -2.71272    0.23558
  1   296     -2.67351    0.22924
  1   297     -2.55198    0.19152



Forces in eV/Ang:
  0 Cu    0.00023    0.00214    0.04209
  1 Cu    0.00174   -0.00082    0.04744
  2 Cu   -0.00078   -0.00105    0.04132
  3 Cu    0.00264    0.00085    0.04567
  4 Cu    0.00396    0.00522   -0.00552
  5 Cu    0.00244    0.02446   -0.01402
  6 Cu   -0.00463   -0.00073   -0.01392
  7 Cu    0.00052    0.02079    0.00269
  8 Cu   -0.01502   -0.00895   -0.01022
  9 Cu   -0.00898   -0.00618   -0.01043
 10 Cu   -0.00352   -0.00436   -0.00700
 11 Cu    0.00275   -0.00354   -0.00398
 12 Cu   -0.01637   -0.01581    0.01240
 13 Cu    0.04643   -0.06594   -0.14197
 14 Cu   -0.01335    0.05568   -0.21403
 15 Cu   -0.00125   -0.01209   -0.04649
 16 Cu    0.00017    0.00185    0.04451
 17 Cu    0.00222    0.00105    0.03814
 18 Cu    0.00003    0.00149    0.04236
 19 Cu    0.00108    0.00054    0.04145
 20 Cu   -0.00357    0.00338   -0.01796
 21 Cu   -0.00286    0.01556   -0.00608
 22 Cu   -0.00791    0.01804   -0.02350
 23 Cu   -0.00129    0.02890   -0.04134
 24 Cu    0.00064    0.00037    0.00510
 25 Cu    0.00453    0.00116   -0.00205
 26 Cu   -0.00083   -0.00206    0.00582
 27 Cu    0.00052   -0.01266    0.01245
 28 Cu    0.00789   -0.01525    0.01582
 29 Cu   -0.00408   -0.00954    0.01153
 30 Cu    0.00214    0.00183    0.04533
 31 Cu   -0.00300   -0.00132    0.04061
 32 Cu   -0.00871    0.02846    0.02090
 33 Cu   -0.00368    0.00819   -0.03736
 34 Cu    0.02146   -0.01318   -0.02566
 35 Cu    0.00509    0.00095   -0.00119
 36 Cu    0.01544   -0.01037    0.02697
 37 Cu   -0.00190    0.00111    0.02295
 38 Cu    0.00162    0.00549    0.04225
 39 Cu   -0.00197    0.00008    0.04462
 40 Cu   -0.00704    0.01698   -0.02900
 41 Cu    0.00550   -0.00106   -0.01580
 42 Cu    0.00825    0.01620   -0.02483
 43 Cu   -0.00467   -0.00014    0.00165
 44 Cu   -0.00054   -0.00078    0.00675
 45 Cu   -0.00089    0.00743    0.02524
 46 Cu   -0.00031    0.00059    0.01970
 47 Cu   -0.00271   -0.00454    0.01500
 48 H    -0.01787    0.00492   -0.00052
 49 H     0.03601    0.01407   -0.04073
 50 H    -0.01471    0.09053   -0.15313
 51 H    -0.09190   -0.06521   -0.21628
 52 H    -0.12000    0.25356    1.30960
 53 H     0.04305   -0.01318   -0.02238
 54 H     0.04512   -0.00967   -0.03210
 55 H    -0.07065    0.07188   -0.14668
 56 H     0.14618   -0.35276   -0.05731
 57 H    -0.00333   -0.00422   -0.01139
 58 H     0.00289   -0.02136   -0.00641
 59 H     0.01259    0.00259   -0.00427
 60 H     0.01169   -0.00619   -0.02086
 61 H     0.02270    0.03205   -0.02195
 62 H     0.01220    0.02041   -0.01864
 63 H     0.04984    0.07290   -0.06400
 64 H     0.00455    0.02176   -0.01200
 65 O    -0.02838   -0.00617    0.02805
 66 O    -0.08771   -0.33624   -0.37869
 67 O     0.00954    0.01222    0.00670
 68 O    -0.08505    0.18587   -0.42642
 69 O     0.01887   -0.05413    0.02410
 70 O     0.00540    0.03589    0.03181
 71 O     0.11569   -0.05094   -0.04404
 72 O    -0.04348    0.04765    0.04685

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
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 |    .------------------.  
 |   /                  /   
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 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167323    1.503163   14.201910    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446318    3.719989   14.193263    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733893    1.502316   14.207807    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019000    3.718357   14.201125    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305345    4.476643   16.301136    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.997396    2.273021   16.376904    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728629    4.466187   16.300123    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445230    2.256876   16.327489    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731817    5.940740   14.204901    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018090    8.175381   14.194559    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301476    5.945949   14.201198    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583409    8.178532   14.194601    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588255    6.708738   16.294399    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293878    8.941485   16.303386    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.015524    6.708093   16.288068    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.288758    1.503269   14.213285    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584172    3.719961   14.191774    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152825    4.478795   16.278397    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581176    2.250764   16.294108    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162656    5.949641   14.191549    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447040    8.175287   14.189299    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728416    8.928239   16.284352    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441673    6.702717   16.289604    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159216    8.932124   16.282248    ( 0.0000,  0.0000,  0.0000)
  48 H      0.282693    1.246338   20.080128    ( 0.0000,  0.0000,  0.0000)
  49 H      7.194780    2.120250   19.044240    ( 0.0000,  0.0000,  0.0000)
  50 H      5.843843    2.146341   20.797327    ( 0.0000,  0.0000,  0.0000)
  51 H      2.929096    4.065945   19.507496    ( 0.0000,  0.0000,  0.0000)
  52 H      3.959407    3.596776   18.159221    ( 0.0000,  0.0000,  0.0000)
  53 H      0.778501    3.556861   20.054947    ( 0.0000,  0.0000,  0.0000)
  54 H      0.983991    4.733858   19.042996    ( 0.0000,  0.0000,  0.0000)
  55 H      4.488948    1.307440   20.713063    ( 0.0000,  0.0000,  0.0000)
  56 H      4.333169    3.141972   19.954824    ( 0.0000,  0.0000,  0.0000)
  57 H      0.424741    5.825965   20.834880    ( 0.0000,  0.0000,  0.0000)
  58 H      6.687876    6.521884   20.949396    ( 0.0000,  0.0000,  0.0000)
  59 H      2.815749    8.680948   20.056530    ( 0.0000,  0.0000,  0.0000)
  60 H      4.005824    8.760048   19.024004    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611209    7.862119   20.422154    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973217    8.485528   18.985193    ( 0.0000,  0.0000,  0.0000)
  63 H      4.665870    5.584064   20.236893    ( 0.0000,  0.0000,  0.0000)
  64 H      4.520409    7.127702   20.527534    ( 0.0000,  0.0000,  0.0000)
  65 O      7.479913    2.131820   19.997565    ( 0.0000,  0.0000,  0.0000)
  66 O      3.914174    3.898909   19.229423    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095589    8.680805   19.952257    ( 0.0000,  0.0000,  0.0000)
  68 O      4.845640    2.235552   20.909936    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.028222    6.680907   21.067015    ( 0.0000,  0.0000,  0.0000)
  70 O      3.834112    8.707887   20.001111    ( 0.0000,  0.0000,  0.0000)
  71 O      1.302594    4.422967   19.934451    ( 0.0000,  0.0000,  0.0000)
  72 O      4.990005    6.297594   20.835984    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:28:05  -6.94   +inf  -266.495343    2             
iter:   2  13:29:08  -6.98  -4.51  -266.495387    2             
iter:   3  13:30:12  -7.93  -4.56  -266.495346    2             

Converged after 3 iterations.

Dipole moment: (36.154260, 25.017431, -0.140116) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.687122
Potential:     +465.339739
External:        +0.000000
XC:            -121.820973
Entropy (-ST):   -0.550575
Local:          +10.948298
--------------------------
Free energy:   -266.770633
Extrapolated:  -266.495346

Fermi level: -2.43352

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.67891    0.23021
  0   295     -2.64281    0.22255
  0   296     -2.61336    0.21449
  0   297     -2.47137    0.14838

  1   294     -2.74322    0.23919
  1   295     -2.71289    0.23558
  1   296     -2.67368    0.22924
  1   297     -2.55212    0.19151



Forces in eV/Ang:
  0 Cu    0.00011    0.00175    0.04280
  1 Cu    0.00161   -0.00093    0.04854
  2 Cu   -0.00049   -0.00147    0.04168
  3 Cu    0.00262    0.00079    0.04641
  4 Cu    0.00415    0.00515   -0.00583
  5 Cu    0.00296    0.02446   -0.01456
  6 Cu   -0.00472   -0.00081   -0.01402
  7 Cu    0.00040    0.02081    0.00254
  8 Cu   -0.01533   -0.00861   -0.01024
  9 Cu   -0.00892   -0.00641   -0.01078
 10 Cu   -0.00277   -0.00456   -0.00708
 11 Cu    0.00302   -0.00418   -0.00429
 12 Cu   -0.01635   -0.01629    0.01311
 13 Cu    0.04649   -0.06639   -0.14136
 14 Cu   -0.01347    0.05525   -0.21241
 15 Cu   -0.00098   -0.01213   -0.04524
 16 Cu    0.00033    0.00217    0.04539
 17 Cu    0.00250    0.00099    0.03846
 18 Cu   -0.00026    0.00191    0.04317
 19 Cu    0.00078    0.00072    0.04209
 20 Cu   -0.00410    0.00346   -0.01854
 21 Cu   -0.00301    0.01557   -0.00659
 22 Cu   -0.00789    0.01775   -0.02419
 23 Cu   -0.00108    0.02907   -0.04171
 24 Cu    0.00045    0.00096    0.00505
 25 Cu    0.00414    0.00104   -0.00253
 26 Cu   -0.00142   -0.00143    0.00578
 27 Cu    0.00048   -0.01239    0.01356
 28 Cu    0.00751   -0.01482    0.01639
 29 Cu   -0.00434   -0.00906    0.01230
 30 Cu    0.00197    0.00156    0.04609
 31 Cu   -0.00284   -0.00127    0.04154
 32 Cu   -0.00910    0.02875    0.02058
 33 Cu   -0.00378    0.00837   -0.03779
 34 Cu    0.02106   -0.01307   -0.02560
 35 Cu    0.00479    0.00032   -0.00152
 36 Cu    0.01556   -0.01071    0.02816
 37 Cu   -0.00214    0.00086    0.02345
 38 Cu    0.00176    0.00581    0.04287
 39 Cu   -0.00193    0.00009    0.04503
 40 Cu   -0.00668    0.01677   -0.03001
 41 Cu    0.00567   -0.00100   -0.01652
 42 Cu    0.00837    0.01621   -0.02565
 43 Cu   -0.00444   -0.00042    0.00119
 44 Cu    0.00027   -0.00054    0.00661
 45 Cu   -0.00051    0.00770    0.02582
 46 Cu    0.00002    0.00082    0.02089
 47 Cu   -0.00265   -0.00419    0.01609
 48 H    -0.01850    0.00615   -0.00061
 49 H     0.03525    0.01392   -0.04391
 50 H    -0.01436    0.09002   -0.15292
 51 H    -0.09123   -0.06520   -0.21625
 52 H    -0.11964    0.25391    1.31036
 53 H     0.04336   -0.01339   -0.02249
 54 H     0.04521   -0.00961   -0.03285
 55 H    -0.07031    0.07183   -0.14641
 56 H     0.14620   -0.35244   -0.05749
 57 H    -0.00525   -0.00071   -0.01030
 58 H     0.00018   -0.02219   -0.00670
 59 H     0.01376    0.00240   -0.00423
 60 H     0.01201   -0.00626   -0.02357
 61 H     0.02266    0.03194   -0.02184
 62 H     0.01212    0.02006   -0.01947
 63 H     0.04904    0.07136   -0.06544
 64 H     0.00533    0.02031   -0.01129
 65 O    -0.02496   -0.00806    0.03390
 66 O    -0.08776   -0.33603   -0.37861
 67 O     0.00995    0.01209    0.00860
 68 O    -0.08503    0.18381   -0.42497
 69 O     0.02674   -0.05974    0.02302
 70 O     0.00183    0.03483    0.03801
 71 O     0.11591   -0.05112   -0.04310
 72 O    -0.04412    0.05601    0.04875

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167322    1.503160   14.201911    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446318    3.719987   14.193267    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733884    1.502319   14.207815    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018989    3.718359   14.201119    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305314    4.476637   16.301154    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.997380    2.273042   16.376932    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728638    4.466172   16.300129    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445221    2.256869   16.327474    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731810    5.940738   14.204902    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018087    8.175379   14.194563    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301470    5.945950   14.201205    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583407    8.178526   14.194601    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588242    6.708736   16.294393    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293865    8.941492   16.303381    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.015515    6.708078   16.288074    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.288750    1.503269   14.213287    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584168    3.719965   14.191783    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152823    4.478789   16.278392    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581162    2.250765   16.294107    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162652    5.949640   14.191558    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447031    8.175285   14.189302    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728411    8.928249   16.284347    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441669    6.702704   16.289605    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159208    8.932125   16.282235    ( 0.0000,  0.0000,  0.0000)
  48 H      0.282702    1.246319   20.080114    ( 0.0000,  0.0000,  0.0000)
  49 H      7.194825    2.120246   19.044201    ( 0.0000,  0.0000,  0.0000)
  50 H      5.843887    2.146213   20.797367    ( 0.0000,  0.0000,  0.0000)
  51 H      2.929274    4.065959   19.507569    ( 0.0000,  0.0000,  0.0000)
  52 H      3.959609    3.596816   18.159257    ( 0.0000,  0.0000,  0.0000)
  53 H      0.778508    3.556858   20.054962    ( 0.0000,  0.0000,  0.0000)
  54 H      0.984043    4.733847   19.042996    ( 0.0000,  0.0000,  0.0000)
  55 H      4.488993    1.307299   20.713071    ( 0.0000,  0.0000,  0.0000)
  56 H      4.333250    3.141973   19.954884    ( 0.0000,  0.0000,  0.0000)
  57 H      0.424764    5.825900   20.834848    ( 0.0000,  0.0000,  0.0000)
  58 H      6.687869    6.521805   20.949393    ( 0.0000,  0.0000,  0.0000)
  59 H      2.815762    8.680918   20.056526    ( 0.0000,  0.0000,  0.0000)
  60 H      4.005819    8.759994   19.023962    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611214    7.862079   20.422166    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973218    8.485498   18.985201    ( 0.0000,  0.0000,  0.0000)
  63 H      4.665878    5.583952   20.236825    ( 0.0000,  0.0000,  0.0000)
  64 H      4.520439    7.127586   20.527538    ( 0.0000,  0.0000,  0.0000)
  65 O      7.479936    2.131803   19.997533    ( 0.0000,  0.0000,  0.0000)
  66 O      3.914378    3.898972   19.229535    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095600    8.680751   19.952276    ( 0.0000,  0.0000,  0.0000)
  68 O      4.845692    2.235381   20.910031    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.028236    6.680807   21.067046    ( 0.0000,  0.0000,  0.0000)
  70 O      3.834112    8.707810   20.001095    ( 0.0000,  0.0000,  0.0000)
  71 O      1.302745    4.422866   19.934383    ( 0.0000,  0.0000,  0.0000)
  72 O      4.989997    6.297518   20.835991    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:32:56  -6.07   +inf  -266.495304    2             
iter:   2  13:33:59  -6.65  -4.29  -266.495284    2             
iter:   3  13:35:02  -7.19  -4.45  -266.495193    2             
iter:   4  13:36:05  -7.03  -4.85  -266.495174    2             
iter:   5  13:37:08  -7.94  -5.36  -266.495177    2             

Converged after 5 iterations.

Dipole moment: (36.156668, 25.017056, -0.140099) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.661376
Potential:     +465.316429
External:        +0.000000
XC:            -121.822521
Entropy (-ST):   -0.550573
Local:          +10.947578
--------------------------
Free energy:   -266.770463
Extrapolated:  -266.495177

Fermi level: -2.43355

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.67895    0.23021
  0   295     -2.64284    0.22255
  0   296     -2.61339    0.21449
  0   297     -2.47139    0.14837

  1   294     -2.74325    0.23919
  1   295     -2.71290    0.23558
  1   296     -2.67370    0.22924
  1   297     -2.55218    0.19152



Forces in eV/Ang:
  0 Cu    0.00017    0.00196    0.04246
  1 Cu    0.00170   -0.00085    0.04790
  2 Cu   -0.00067   -0.00123    0.04154
  3 Cu    0.00261    0.00084    0.04603
  4 Cu    0.00401    0.00520   -0.00562
  5 Cu    0.00263    0.02445   -0.01421
  6 Cu   -0.00463   -0.00074   -0.01390
  7 Cu    0.00047    0.02078    0.00268
  8 Cu   -0.01524   -0.00875   -0.01047
  9 Cu   -0.00905   -0.00619   -0.01083
 10 Cu   -0.00313   -0.00449   -0.00734
 11 Cu    0.00300   -0.00378   -0.00434
 12 Cu   -0.01598   -0.01593    0.01255
 13 Cu    0.04661   -0.06642   -0.14159
 14 Cu   -0.01360    0.05556   -0.21311
 15 Cu   -0.00125   -0.01215   -0.04568
 16 Cu    0.00024    0.00199    0.04491
 17 Cu    0.00232    0.00101    0.03835
 18 Cu   -0.00008    0.00166    0.04273
 19 Cu    0.00098    0.00059    0.04179
 20 Cu   -0.00377    0.00338   -0.01814
 21 Cu   -0.00290    0.01560   -0.00623
 22 Cu   -0.00791    0.01794   -0.02367
 23 Cu   -0.00119    0.02899   -0.04165
 24 Cu    0.00055    0.00056    0.00494
 25 Cu    0.00439    0.00106   -0.00245
 26 Cu   -0.00112   -0.00178    0.00562
 27 Cu    0.00051   -0.01250    0.01305
 28 Cu    0.00778   -0.01518    0.01622
 29 Cu   -0.00417   -0.00903    0.01181
 30 Cu    0.00210    0.00170    0.04569
 31 Cu   -0.00293   -0.00129    0.04102
 32 Cu   -0.00886    0.02857    0.02082
 33 Cu   -0.00374    0.00829   -0.03745
 34 Cu    0.02131   -0.01310   -0.02581
 35 Cu    0.00494    0.00072   -0.00153
 36 Cu    0.01530   -0.01046    0.02740
 37 Cu   -0.00196    0.00093    0.02304
 38 Cu    0.00166    0.00563    0.04256
 39 Cu   -0.00196    0.00007    0.04486
 40 Cu   -0.00691    0.01685   -0.02937
 41 Cu    0.00557   -0.00105   -0.01601
 42 Cu    0.00827    0.01621   -0.02508
 43 Cu   -0.00460   -0.00029    0.00123
 44 Cu   -0.00016   -0.00074    0.00652
 45 Cu   -0.00072    0.00730    0.02550
 46 Cu   -0.00020    0.00090    0.02018
 47 Cu   -0.00274   -0.00448    0.01573
 48 H    -0.01841    0.00619   -0.00044
 49 H     0.03518    0.01373   -0.04418
 50 H    -0.01458    0.08992   -0.15286
 51 H    -0.09148   -0.06529   -0.21639
 52 H    -0.11964    0.25412    1.31081
 53 H     0.04385   -0.01332   -0.02267
 54 H     0.04536   -0.00978   -0.03281
 55 H    -0.07029    0.07189   -0.14638
 56 H     0.14633   -0.35268   -0.05742
 57 H    -0.00547   -0.00008   -0.00999
 58 H    -0.00005   -0.02262   -0.00683
 59 H     0.01343    0.00233   -0.00404
 60 H     0.01169   -0.00626   -0.02280
 61 H     0.02257    0.03169   -0.02172
 62 H     0.01210    0.02001   -0.01923
 63 H     0.04987    0.07353   -0.06383
 64 H     0.00469    0.02160   -0.01152
 65 O    -0.02347   -0.00957    0.03760
 66 O    -0.08827   -0.33671   -0.37977
 67 O     0.00960    0.01289    0.00914
 68 O    -0.08590    0.18437   -0.42646
 69 O     0.03284   -0.06292    0.02175
 70 O     0.00019    0.03565    0.04005
 71 O     0.11494   -0.05107   -0.04191
 72 O    -0.04389    0.05688    0.04850

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167320    1.503156   14.201912    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446316    3.719985   14.193271    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733873    1.502324   14.207824    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018977    3.718361   14.201112    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305279    4.476629   16.301176    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.997361    2.273067   16.376968    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728649    4.466154   16.300138    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445208    2.256860   16.327457    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731802    5.940736   14.204904    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018082    8.175376   14.194567    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301462    5.945950   14.201213    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583403    8.178520   14.194599    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588228    6.708734   16.294386    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293849    8.941501   16.303375    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.015504    6.708062   16.288082    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.288741    1.503268   14.213290    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584162    3.719970   14.191795    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152820    4.478783   16.278387    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581145    2.250767   16.294106    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162649    5.949639   14.191569    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447021    8.175283   14.189304    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728404    8.928261   16.284342    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441665    6.702690   16.289607    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159198    8.932126   16.282221    ( 0.0000,  0.0000,  0.0000)
  48 H      0.282706    1.246309   20.080094    ( 0.0000,  0.0000,  0.0000)
  49 H      7.194869    2.120239   19.044115    ( 0.0000,  0.0000,  0.0000)
  50 H      5.843945    2.146055   20.797415    ( 0.0000,  0.0000,  0.0000)
  51 H      2.929494    4.065977   19.507656    ( 0.0000,  0.0000,  0.0000)
  52 H      3.959857    3.596866   18.159301    ( 0.0000,  0.0000,  0.0000)
  53 H      0.778519    3.556854   20.054979    ( 0.0000,  0.0000,  0.0000)
  54 H      0.984105    4.733834   19.042988    ( 0.0000,  0.0000,  0.0000)
  55 H      4.489052    1.307133   20.713083    ( 0.0000,  0.0000,  0.0000)
  56 H      4.333350    3.141974   19.954956    ( 0.0000,  0.0000,  0.0000)
  57 H      0.424769    5.825862   20.834822    ( 0.0000,  0.0000,  0.0000)
  58 H      6.687832    6.521702   20.949386    ( 0.0000,  0.0000,  0.0000)
  59 H      2.815793    8.680880   20.056520    ( 0.0000,  0.0000,  0.0000)
  60 H      4.005819    8.759930   19.023873    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611219    7.862029   20.422181    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973217    8.485459   18.985199    ( 0.0000,  0.0000,  0.0000)
  63 H      4.665875    5.583791   20.236719    ( 0.0000,  0.0000,  0.0000)
  64 H      4.520490    7.127421   20.527553    ( 0.0000,  0.0000,  0.0000)
  65 O      7.479993    2.131763   19.997552    ( 0.0000,  0.0000,  0.0000)
  66 O      3.914622    3.899046   19.229670    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095616    8.680691   19.952316    ( 0.0000,  0.0000,  0.0000)
  68 O      4.845749    2.235162   20.910146    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.028175    6.680638   21.067071    ( 0.0000,  0.0000,  0.0000)
  70 O      3.834079    8.707711   20.001135    ( 0.0000,  0.0000,  0.0000)
  71 O      1.302928    4.422742   19.934314    ( 0.0000,  0.0000,  0.0000)
  72 O      4.989984    6.297504   20.836019    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:39:02  -6.95   +inf  -266.494975    2             
iter:   2  13:40:05  -7.02  -4.48  -266.495020    2             
iter:   3  13:41:08  -7.83  -4.55  -266.494978    2             

Converged after 3 iterations.

Dipole moment: (36.154671, 25.016883, -0.140123) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.714655
Potential:     +465.363709
External:        +0.000000
XC:            -121.814714
Entropy (-ST):   -0.550586
Local:          +10.945975
--------------------------
Free energy:   -266.770271
Extrapolated:  -266.494978

Fermi level: -2.43384

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.67927    0.23022
  0   295     -2.64313    0.22255
  0   296     -2.61369    0.21449
  0   297     -2.47169    0.14838

  1   294     -2.74356    0.23919
  1   295     -2.71319    0.23558
  1   296     -2.67400    0.22924
  1   297     -2.55243    0.19150



Forces in eV/Ang:
  0 Cu    0.00027    0.00231    0.04125
  1 Cu    0.00177   -0.00086    0.04659
  2 Cu   -0.00083   -0.00092    0.04055
  3 Cu    0.00267    0.00081    0.04485
  4 Cu    0.00391    0.00515   -0.00596
  5 Cu    0.00240    0.02448   -0.01436
  6 Cu   -0.00460   -0.00078   -0.01438
  7 Cu    0.00049    0.02082    0.00225
  8 Cu   -0.01503   -0.00886   -0.01025
  9 Cu   -0.00906   -0.00614   -0.01034
 10 Cu   -0.00349   -0.00439   -0.00707
 11 Cu    0.00288   -0.00357   -0.00369
 12 Cu   -0.01604   -0.01573    0.01174
 13 Cu    0.04625   -0.06586   -0.14289
 14 Cu   -0.01377    0.05555   -0.21407
 15 Cu   -0.00105   -0.01162   -0.04668
 16 Cu    0.00012    0.00169    0.04370
 17 Cu    0.00218    0.00113    0.03741
 18 Cu    0.00010    0.00133    0.04154
 19 Cu    0.00113    0.00057    0.04067
 20 Cu   -0.00351    0.00343   -0.01827
 21 Cu   -0.00286    0.01555   -0.00644
 22 Cu   -0.00790    0.01807   -0.02373
 23 Cu   -0.00130    0.02886   -0.04120
 24 Cu    0.00062    0.00033    0.00506
 25 Cu    0.00464    0.00109   -0.00208
 26 Cu   -0.00076   -0.00200    0.00573
 27 Cu    0.00075   -0.01288    0.01195
 28 Cu    0.00810   -0.01544    0.01488
 29 Cu   -0.00410   -0.00960    0.01079
 30 Cu    0.00216    0.00196    0.04450
 31 Cu   -0.00305   -0.00138    0.03978
 32 Cu   -0.00867    0.02845    0.02053
 33 Cu   -0.00368    0.00813   -0.03771
 34 Cu    0.02152   -0.01313   -0.02563
 35 Cu    0.00513    0.00093   -0.00118
 36 Cu    0.01553   -0.01030    0.02674
 37 Cu   -0.00161    0.00129    0.02187
 38 Cu    0.00160    0.00535    0.04149
 39 Cu   -0.00198    0.00014    0.04394
 40 Cu   -0.00707    0.01702   -0.02918
 41 Cu    0.00545   -0.00099   -0.01609
 42 Cu    0.00820    0.01617   -0.02509
 43 Cu   -0.00465   -0.00008    0.00152
 44 Cu   -0.00054   -0.00077    0.00667
 45 Cu   -0.00111    0.00732    0.02410
 46 Cu   -0.00041    0.00053    0.01927
 47 Cu   -0.00260   -0.00464    0.01436
 48 H    -0.01745    0.00504    0.00022
 49 H     0.03672    0.01357   -0.04048
 50 H    -0.01460    0.08897   -0.15218
 51 H    -0.09135   -0.06504   -0.21595
 52 H    -0.11901    0.25471    1.31127
 53 H     0.04445   -0.01376   -0.02262
 54 H     0.04611   -0.01019   -0.03228
 55 H    -0.07032    0.07034   -0.14597
 56 H     0.14630   -0.35229   -0.05744
 57 H    -0.00322   -0.00395   -0.01076
 58 H     0.00286   -0.02297   -0.00641
 59 H     0.01147    0.00186   -0.00324
 60 H     0.01043   -0.00698   -0.01758
 61 H     0.02296    0.03128   -0.02144
 62 H     0.01236    0.01999   -0.01756
 63 H     0.05204    0.07886   -0.05977
 64 H     0.00215    0.02626   -0.01263
 65 O    -0.02187   -0.01009    0.03931
 66 O    -0.08729   -0.33452   -0.37582
 67 O     0.00959    0.01183    0.00953
 68 O    -0.08390    0.18182   -0.42327
 69 O     0.03444   -0.06514    0.02184
 70 O    -0.00105    0.03437    0.04136
 71 O     0.11602   -0.05181   -0.04249
 72 O    -0.04355    0.05823    0.04812

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167318    1.503151   14.201913    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446314    3.719983   14.193276    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733860    1.502329   14.207834    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018962    3.718363   14.201104    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305238    4.476621   16.301200    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.997338    2.273096   16.377007    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728661    4.466133   16.300148    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445193    2.256850   16.327433    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731792    5.940733   14.204907    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018076    8.175371   14.194572    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301452    5.945950   14.201223    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583400    8.178512   14.194597    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588211    6.708730   16.294377    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293831    8.941511   16.303366    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.015491    6.708043   16.288090    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.288730    1.503268   14.213293    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584156    3.719977   14.191808    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152816    4.478776   16.278378    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581126    2.250770   16.294100    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162644    5.949638   14.191581    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447009    8.175280   14.189307    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728395    8.928273   16.284331    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441660    6.702672   16.289608    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159187    8.932126   16.282201    ( 0.0000,  0.0000,  0.0000)
  48 H      0.282706    1.246308   20.080070    ( 0.0000,  0.0000,  0.0000)
  49 H      7.194915    2.120229   19.043983    ( 0.0000,  0.0000,  0.0000)
  50 H      5.844018    2.145859   20.797477    ( 0.0000,  0.0000,  0.0000)
  51 H      2.929766    4.065998   19.507760    ( 0.0000,  0.0000,  0.0000)
  52 H      3.960162    3.596930   18.159359    ( 0.0000,  0.0000,  0.0000)
  53 H      0.778538    3.556849   20.054997    ( 0.0000,  0.0000,  0.0000)
  54 H      0.984182    4.733818   19.042971    ( 0.0000,  0.0000,  0.0000)
  55 H      4.489126    1.306932   20.713101    ( 0.0000,  0.0000,  0.0000)
  56 H      4.333474    3.141975   19.955042    ( 0.0000,  0.0000,  0.0000)
  57 H      0.424758    5.825847   20.834801    ( 0.0000,  0.0000,  0.0000)
  58 H      6.687764    6.521568   20.949375    ( 0.0000,  0.0000,  0.0000)
  59 H      2.815839    8.680832   20.056514    ( 0.0000,  0.0000,  0.0000)
  60 H      4.005822    8.759851   19.023740    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611224    7.861967   20.422201    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973216    8.485408   18.985189    ( 0.0000,  0.0000,  0.0000)
  63 H      4.665867    5.583586   20.236581    ( 0.0000,  0.0000,  0.0000)
  64 H      4.520559    7.127208   20.527577    ( 0.0000,  0.0000,  0.0000)
  65 O      7.480096    2.131694   19.997636    ( 0.0000,  0.0000,  0.0000)
  66 O      3.914918    3.899139   19.229842    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095639    8.680619   19.952384    ( 0.0000,  0.0000,  0.0000)
  68 O      4.845818    2.234881   20.910293    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.028020    6.680376   21.067090    ( 0.0000,  0.0000,  0.0000)
  70 O      3.834002    8.707584   20.001246    ( 0.0000,  0.0000,  0.0000)
  71 O      1.303153    4.422588   19.934242    ( 0.0000,  0.0000,  0.0000)
  72 O      4.989964    6.297567   20.836070    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:43:51  -6.40   +inf  -266.494870    2             
iter:   2  13:44:54  -6.72  -4.31  -266.494758    2             
iter:   3  13:45:57  -7.39  -4.44  -266.494755    2             
iter:   4  13:47:00  -7.44  -4.84  -266.494742    2             

Converged after 4 iterations.

Dipole moment: (36.146412, 25.017429, -0.141059) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.685259
Potential:     +465.334736
External:        +0.000000
XC:            -121.814240
Entropy (-ST):   -0.550581
Local:          +10.945313
--------------------------
Free energy:   -266.770032
Extrapolated:  -266.494742

Fermi level: -2.43437

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.67979    0.23022
  0   295     -2.64362    0.22254
  0   296     -2.61419    0.21448
  0   297     -2.47220    0.14837

  1   294     -2.74409    0.23920
  1   295     -2.71374    0.23558
  1   296     -2.67452    0.22924
  1   297     -2.55297    0.19151



Forces in eV/Ang:
  0 Cu    0.00013    0.00209    0.04211
  1 Cu    0.00173   -0.00092    0.04759
  2 Cu   -0.00070   -0.00111    0.04116
  3 Cu    0.00256    0.00078    0.04566
  4 Cu    0.00396    0.00509   -0.00593
  5 Cu    0.00259    0.02452   -0.01457
  6 Cu   -0.00453   -0.00081   -0.01411
  7 Cu    0.00047    0.02085    0.00241
  8 Cu   -0.01543   -0.00864   -0.01029
  9 Cu   -0.00927   -0.00612   -0.01074
 10 Cu   -0.00297   -0.00463   -0.00728
 11 Cu    0.00327   -0.00387   -0.00411
 12 Cu   -0.01547   -0.01592    0.01349
 13 Cu    0.04672   -0.06683   -0.14015
 14 Cu   -0.01401    0.05549   -0.21148
 15 Cu   -0.00124   -0.01206   -0.04396
 16 Cu    0.00032    0.00186    0.04457
 17 Cu    0.00238    0.00107    0.03796
 18 Cu   -0.00013    0.00154    0.04235
 19 Cu    0.00100    0.00066    0.04145
 20 Cu   -0.00374    0.00345   -0.01843
 21 Cu   -0.00286    0.01556   -0.00649
 22 Cu   -0.00789    0.01785   -0.02390
 23 Cu   -0.00120    0.02906   -0.04138
 24 Cu    0.00055    0.00058    0.00523
 25 Cu    0.00452    0.00100   -0.00228
 26 Cu   -0.00117   -0.00166    0.00594
 27 Cu    0.00062   -0.01240    0.01418
 28 Cu    0.00781   -0.01522    0.01756
 29 Cu   -0.00417   -0.00859    0.01286
 30 Cu    0.00215    0.00183    0.04533
 31 Cu   -0.00290   -0.00134    0.04069
 32 Cu   -0.00886    0.02866    0.02050
 33 Cu   -0.00382    0.00824   -0.03772
 34 Cu    0.02140   -0.01306   -0.02555
 35 Cu    0.00496    0.00064   -0.00139
 36 Cu    0.01520   -0.01045    0.02863
 37 Cu   -0.00189    0.00083    0.02432
 38 Cu    0.00163    0.00554    0.04220
 39 Cu   -0.00205    0.00014    0.04450
 40 Cu   -0.00693    0.01690   -0.02966
 41 Cu    0.00554   -0.00097   -0.01629
 42 Cu    0.00818    0.01614   -0.02535
 43 Cu   -0.00462   -0.00034    0.00138
 44 Cu   -0.00005   -0.00078    0.00681
 45 Cu   -0.00066    0.00707    0.02699
 46 Cu   -0.00021    0.00117    0.02128
 47 Cu   -0.00276   -0.00454    0.01721
 48 H    -0.01540    0.00191    0.00097
 49 H     0.03929    0.01349   -0.03203
 50 H    -0.01551    0.08863   -0.15192
 51 H    -0.09218   -0.06514   -0.21580
 52 H    -0.11883    0.25505    1.31244
 53 H     0.04517   -0.01410   -0.02272
 54 H     0.04703   -0.01103   -0.03051
 55 H    -0.07076    0.06905   -0.14615
 56 H     0.14652   -0.35280   -0.05716
 57 H     0.00179   -0.01317   -0.01307
 58 H     0.00964   -0.02252   -0.00562
 59 H     0.00726    0.00170   -0.00263
 60 H     0.00847   -0.00745   -0.00732
 61 H     0.02333    0.03091   -0.02133
 62 H     0.01271    0.02052   -0.01431
 63 H     0.05656    0.08864   -0.05157
 64 H    -0.00242    0.03444   -0.01540
 65 O    -0.02583   -0.00786    0.03154
 66 O    -0.08718   -0.33641   -0.38015
 67 O     0.00814    0.01169    0.00581
 68 O    -0.08342    0.18453   -0.42526
 69 O     0.02588   -0.05907    0.02251
 70 O     0.00404    0.03653    0.03030
 71 O     0.11453   -0.05116   -0.04393
 72 O    -0.04173    0.04088    0.04311

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167313    1.503146   14.201914    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446311    3.719982   14.193283    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733846    1.502334   14.207846    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018945    3.718365   14.201094    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305191    4.476610   16.301233    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.997311    2.273129   16.377064    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728673    4.466108   16.300170    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445172    2.256836   16.327411    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731780    5.940729   14.204911    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018068    8.175367   14.194578    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301441    5.945949   14.201235    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583395    8.178504   14.194595    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588191    6.708726   16.294371    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293808    8.941523   16.303361    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.015475    6.708022   16.288103    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.288716    1.503269   14.213296    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584148    3.719983   14.191824    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152809    4.478767   16.278372    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581103    2.250772   16.294098    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162638    5.949636   14.191596    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446995    8.175276   14.189311    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728385    8.928287   16.284324    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441652    6.702653   16.289613    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159172    8.932126   16.282184    ( 0.0000,  0.0000,  0.0000)
  48 H      0.282710    1.246304   20.080043    ( 0.0000,  0.0000,  0.0000)
  49 H      7.194975    2.120214   19.043823    ( 0.0000,  0.0000,  0.0000)
  50 H      5.844110    2.145612   20.797556    ( 0.0000,  0.0000,  0.0000)
  51 H      2.930103    4.066026   19.507886    ( 0.0000,  0.0000,  0.0000)
  52 H      3.960543    3.597011   18.159430    ( 0.0000,  0.0000,  0.0000)
  53 H      0.778567    3.556839   20.055019    ( 0.0000,  0.0000,  0.0000)
  54 H      0.984284    4.733795   19.042951    ( 0.0000,  0.0000,  0.0000)
  55 H      4.489220    1.306681   20.713126    ( 0.0000,  0.0000,  0.0000)
  56 H      4.333630    3.141974   19.955146    ( 0.0000,  0.0000,  0.0000)
  57 H      0.424746    5.825829   20.834778    ( 0.0000,  0.0000,  0.0000)
  58 H      6.687682    6.521397   20.949361    ( 0.0000,  0.0000,  0.0000)
  59 H      2.815888    8.680771   20.056511    ( 0.0000,  0.0000,  0.0000)
  60 H      4.005819    8.759752   19.023593    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611231    7.861887   20.422227    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973214    8.485344   18.985181    ( 0.0000,  0.0000,  0.0000)
  63 H      4.665868    5.583359   20.236432    ( 0.0000,  0.0000,  0.0000)
  64 H      4.520632    7.126965   20.527604    ( 0.0000,  0.0000,  0.0000)
  65 O      7.480243    2.131595   19.997775    ( 0.0000,  0.0000,  0.0000)
  66 O      3.915283    3.899251   19.230049    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095664    8.680531   19.952474    ( 0.0000,  0.0000,  0.0000)
  68 O      4.845905    2.234527   20.910476    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.027774    6.680017   21.067102    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833888    8.707427   20.001404    ( 0.0000,  0.0000,  0.0000)
  71 O      1.303427    4.422396   19.934160    ( 0.0000,  0.0000,  0.0000)
  72 O      4.989944    6.297664   20.836131    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:50:48  -6.37   +inf  -266.494506    2             
iter:   2  13:51:51  -6.40  -4.14  -266.494546    2             
iter:   3  13:52:54  -7.18  -4.26  -266.494418    2             
iter:   4  13:53:57  -7.82  -4.77  -266.494415    2             

Converged after 4 iterations.

Dipole moment: (36.132850, 25.017938, -0.141335) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.766042
Potential:     +465.404342
External:        +0.000000
XC:            -121.802266
Entropy (-ST):   -0.550598
Local:          +10.944850
--------------------------
Free energy:   -266.769714
Extrapolated:  -266.494415

Fermi level: -2.43481

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.68028    0.23023
  0   295     -2.64408    0.22255
  0   296     -2.61465    0.21449
  0   297     -2.47265    0.14837

  1   294     -2.74456    0.23920
  1   295     -2.71417    0.23558
  1   296     -2.67497    0.22924
  1   297     -2.55338    0.19149



Forces in eV/Ang:
  0 Cu    0.00021    0.00205    0.04135
  1 Cu    0.00173   -0.00083    0.04676
  2 Cu   -0.00074   -0.00114    0.04055
  3 Cu    0.00265    0.00084    0.04493
  4 Cu    0.00392    0.00518   -0.00604
  5 Cu    0.00254    0.02446   -0.01453
  6 Cu   -0.00459   -0.00073   -0.01434
  7 Cu    0.00043    0.02079    0.00228
  8 Cu   -0.01521   -0.00867   -0.01014
  9 Cu   -0.00908   -0.00615   -0.01038
 10 Cu   -0.00308   -0.00448   -0.00709
 11 Cu    0.00312   -0.00379   -0.00360
 12 Cu   -0.01560   -0.01576    0.01222
 13 Cu    0.04653   -0.06635   -0.14222
 14 Cu   -0.01406    0.05552   -0.21287
 15 Cu   -0.00102   -0.01157   -0.04565
 16 Cu    0.00017    0.00189    0.04381
 17 Cu    0.00227    0.00105    0.03735
 18 Cu   -0.00000    0.00154    0.04160
 19 Cu    0.00100    0.00056    0.04073
 20 Cu   -0.00368    0.00336   -0.01843
 21 Cu   -0.00290    0.01562   -0.00660
 22 Cu   -0.00789    0.01803   -0.02388
 23 Cu   -0.00117    0.02888   -0.04116
 24 Cu    0.00056    0.00051    0.00511
 25 Cu    0.00451    0.00097   -0.00212
 26 Cu   -0.00104   -0.00176    0.00589
 27 Cu    0.00071   -0.01281    0.01279
 28 Cu    0.00797   -0.01540    0.01578
 29 Cu   -0.00417   -0.00917    0.01151
 30 Cu    0.00212    0.00179    0.04458
 31 Cu   -0.00299   -0.00132    0.03990
 32 Cu   -0.00879    0.02851    0.02045
 33 Cu   -0.00374    0.00827   -0.03779
 34 Cu    0.02136   -0.01305   -0.02549
 35 Cu    0.00496    0.00070   -0.00123
 36 Cu    0.01536   -0.01035    0.02758
 37 Cu   -0.00175    0.00118    0.02270
 38 Cu    0.00167    0.00555    0.04152
 39 Cu   -0.00195    0.00007    0.04381
 40 Cu   -0.00698    0.01686   -0.02951
 41 Cu    0.00550   -0.00104   -0.01627
 42 Cu    0.00820    0.01621   -0.02532
 43 Cu   -0.00460   -0.00020    0.00144
 44 Cu   -0.00016   -0.00073    0.00677
 45 Cu   -0.00088    0.00708    0.02512
 46 Cu   -0.00024    0.00079    0.02009
 47 Cu   -0.00264   -0.00462    0.01545
 48 H    -0.01256   -0.00228    0.00222
 49 H     0.04320    0.01351   -0.01992
 50 H    -0.01554    0.08763   -0.15116
 51 H    -0.09278   -0.06491   -0.21536
 52 H    -0.11831    0.25584    1.31336
 53 H     0.04588   -0.01507   -0.02265
 54 H     0.04830   -0.01193   -0.02861
 55 H    -0.07141    0.06611   -0.14603
 56 H     0.14640   -0.35244   -0.05721
 57 H     0.00919   -0.02674   -0.01644
 58 H     0.01959   -0.02189   -0.00430
 59 H     0.00175    0.00115   -0.00149
 60 H     0.00593   -0.00851    0.00605
 61 H     0.02414    0.03029   -0.02107
 62 H     0.01325    0.02097   -0.01026
 63 H     0.06155    0.09957   -0.04248
 64 H    -0.00831    0.04479   -0.01877
 65 O    -0.03056   -0.00421    0.02201
 66 O    -0.08582   -0.33500   -0.37768
 67 O     0.00717    0.01012    0.00225
 68 O    -0.08024    0.18424   -0.42269
 69 O     0.01180   -0.05072    0.02455
 70 O     0.01063    0.03670    0.01891
 71 O     0.11439   -0.05081   -0.04653
 72 O    -0.04021    0.02250    0.03759

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167308    1.503142   14.201916    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446306    3.719980   14.193291    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733830    1.502340   14.207860    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018926    3.718368   14.201083    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305138    4.476599   16.301272    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.997279    2.273169   16.377131    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728686    4.466078   16.300200    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445145    2.256820   16.327384    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731764    5.940723   14.204917    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018059    8.175361   14.194585    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301427    5.945948   14.201249    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583388    8.178494   14.194592    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588168    6.708721   16.294364    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293781    8.941535   16.303353    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.015454    6.707999   16.288118    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.288699    1.503270   14.213300    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584138    3.719991   14.191843    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152799    4.478758   16.278364    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581076    2.250776   16.294092    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162630    5.949633   14.191613    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446980    8.175272   14.189315    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728372    8.928300   16.284314    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441643    6.702631   16.289619    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159153    8.932123   16.282164    ( 0.0000,  0.0000,  0.0000)
  48 H      0.282731    1.246279   20.080018    ( 0.0000,  0.0000,  0.0000)
  49 H      7.195069    2.120194   19.043685    ( 0.0000,  0.0000,  0.0000)
  50 H      5.844223    2.145298   20.797661    ( 0.0000,  0.0000,  0.0000)
  51 H      2.930517    4.066061   19.508039    ( 0.0000,  0.0000,  0.0000)
  52 H      3.961022    3.597117   18.159522    ( 0.0000,  0.0000,  0.0000)
  53 H      0.778615    3.556819   20.055044    ( 0.0000,  0.0000,  0.0000)
  54 H      0.984421    4.733758   19.042935    ( 0.0000,  0.0000,  0.0000)
  55 H      4.489333    1.306353   20.713161    ( 0.0000,  0.0000,  0.0000)
  56 H      4.333828    3.141970   19.955271    ( 0.0000,  0.0000,  0.0000)
  57 H      0.424764    5.825746   20.834737    ( 0.0000,  0.0000,  0.0000)
  58 H      6.687626    6.521183   20.949352    ( 0.0000,  0.0000,  0.0000)
  59 H      2.815917    8.680692   20.056515    ( 0.0000,  0.0000,  0.0000)
  60 H      4.005798    8.759623   19.023489    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611243    7.861782   20.422263    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973216    8.485264   18.985196    ( 0.0000,  0.0000,  0.0000)
  63 H      4.665905    5.583157   20.236313    ( 0.0000,  0.0000,  0.0000)
  64 H      4.520684    7.126735   20.527617    ( 0.0000,  0.0000,  0.0000)
  65 O      7.480422    2.131477   19.997936    ( 0.0000,  0.0000,  0.0000)
  66 O      3.915738    3.899391   19.230307    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095687    8.680417   19.952573    ( 0.0000,  0.0000,  0.0000)
  68 O      4.846030    2.234085   20.910714    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.027479    6.679577   21.067116    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833762    8.707235   20.001567    ( 0.0000,  0.0000,  0.0000)
  71 O      1.303762    4.422160   19.934054    ( 0.0000,  0.0000,  0.0000)
  72 O      4.989929    6.297712   20.836179    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:57:44  -6.33   +inf  -266.494177    2             
iter:   2  13:58:47  -6.64  -4.25  -266.494029    2             
iter:   3  13:59:50  -7.36  -4.38  -266.494018    2             
iter:   4  14:00:53  -7.98  -4.86  -266.494003    2             

Converged after 4 iterations.

Dipole moment: (36.116254, 25.018966, -0.142541) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.686698
Potential:     +465.329520
External:        +0.000000
XC:            -121.807050
Entropy (-ST):   -0.550582
Local:          +10.945515
--------------------------
Free energy:   -266.769294
Extrapolated:  -266.494003

Fermi level: -2.43547

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.68094    0.23023
  0   295     -2.64470    0.22254
  0   296     -2.61527    0.21448
  0   297     -2.47328    0.14836

  1   294     -2.74521    0.23920
  1   295     -2.71483    0.23558
  1   296     -2.67561    0.22923
  1   297     -2.55409    0.19151



Forces in eV/Ang:
  0 Cu    0.00017    0.00209    0.04226
  1 Cu    0.00174   -0.00089    0.04773
  2 Cu   -0.00071   -0.00115    0.04140
  3 Cu    0.00261    0.00079    0.04585
  4 Cu    0.00398    0.00508   -0.00582
  5 Cu    0.00263    0.02447   -0.01439
  6 Cu   -0.00456   -0.00079   -0.01398
  7 Cu    0.00043    0.02082    0.00259
  8 Cu   -0.01550   -0.00861   -0.01030
  9 Cu   -0.00931   -0.00616   -0.01095
 10 Cu   -0.00278   -0.00478   -0.00745
 11 Cu    0.00348   -0.00398   -0.00412
 12 Cu   -0.01513   -0.01597    0.01351
 13 Cu    0.04685   -0.06729   -0.14000
 14 Cu   -0.01429    0.05532   -0.21117
 15 Cu   -0.00101   -0.01198   -0.04342
 16 Cu    0.00024    0.00190    0.04476
 17 Cu    0.00231    0.00108    0.03814
 18 Cu   -0.00006    0.00157    0.04258
 19 Cu    0.00102    0.00062    0.04160
 20 Cu   -0.00381    0.00343   -0.01822
 21 Cu   -0.00286    0.01561   -0.00637
 22 Cu   -0.00795    0.01789   -0.02368
 23 Cu   -0.00106    0.02914   -0.04155
 24 Cu    0.00054    0.00063    0.00514
 25 Cu    0.00452    0.00099   -0.00248
 26 Cu   -0.00125   -0.00151    0.00593
 27 Cu    0.00060   -0.01228    0.01421
 28 Cu    0.00784   -0.01522    0.01780
 29 Cu   -0.00411   -0.00823    0.01288
 30 Cu    0.00213    0.00180    0.04550
 31 Cu   -0.00296   -0.00135    0.04082
 32 Cu   -0.00890    0.02863    0.02070
 33 Cu   -0.00384    0.00824   -0.03754
 34 Cu    0.02140   -0.01309   -0.02558
 35 Cu    0.00487    0.00051   -0.00164
 36 Cu    0.01511   -0.01056    0.02895
 37 Cu   -0.00192    0.00066    0.02477
 38 Cu    0.00164    0.00554    0.04236
 39 Cu   -0.00199    0.00013    0.04472
 40 Cu   -0.00693    0.01687   -0.02942
 41 Cu    0.00556   -0.00097   -0.01609
 42 Cu    0.00820    0.01616   -0.02517
 43 Cu   -0.00464   -0.00025    0.00107
 44 Cu    0.00010   -0.00068    0.00674
 45 Cu   -0.00054    0.00701    0.02745
 46 Cu   -0.00012    0.00151    0.02137
 47 Cu   -0.00276   -0.00446    0.01752
 48 H    -0.00946   -0.00711    0.00317
 49 H     0.04702    0.01364   -0.00773
 50 H    -0.01613    0.08655   -0.15040
 51 H    -0.09372   -0.06473   -0.21466
 52 H    -0.11753    0.25651    1.31470
 53 H     0.04687   -0.01597   -0.02280
 54 H     0.04977   -0.01307   -0.02656
 55 H    -0.07147    0.06410   -0.14588
 56 H     0.14680   -0.35266   -0.05667
 57 H     0.01685   -0.04161   -0.02024
 58 H     0.03031   -0.02129   -0.00284
 59 H    -0.00398    0.00068   -0.00084
 60 H     0.00388   -0.00939    0.01791
 61 H     0.02499    0.02977   -0.02108
 62 H     0.01367    0.02140   -0.00655
 63 H     0.06609    0.10801   -0.03483
 64 H    -0.01304    0.05269   -0.02180
 65 O    -0.03798    0.00140    0.00554
 66 O    -0.08452   -0.33527   -0.37879
 67 O     0.00604    0.00894   -0.00335
 68 O    -0.07755    0.18628   -0.42174
 69 O    -0.00998   -0.03743    0.02759
 70 O     0.02063    0.03742    0.00079
 71 O     0.11452   -0.05003   -0.04979
 72 O    -0.03732   -0.00256    0.03129

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167298    1.503138   14.201916    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446298    3.719978   14.193300    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733812    1.502346   14.207873    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018906    3.718369   14.201069    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305079    4.476584   16.301323    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.997244    2.273212   16.377222    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728699    4.466041   16.300250    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445111    2.256798   16.327359    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731747    5.940717   14.204924    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018046    8.175354   14.194592    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301411    5.945945   14.201264    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583378    8.178484   14.194588    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588139    6.708716   16.294363    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293748    8.941550   16.303352    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.015430    6.707977   16.288142    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.288677    1.503272   14.213305    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584124    3.720000   14.191863    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152783    4.478746   16.278359    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581044    2.250778   16.294092    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162621    5.949629   14.191631    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446963    8.175266   14.189319    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728356    8.928313   16.284310    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441631    6.702608   16.289633    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159130    8.932120   16.282150    ( 0.0000,  0.0000,  0.0000)
  48 H      0.282787    1.246203   20.080000    ( 0.0000,  0.0000,  0.0000)
  49 H      7.195221    2.120166   19.043634    ( 0.0000,  0.0000,  0.0000)
  50 H      5.844358    2.144902   20.797800    ( 0.0000,  0.0000,  0.0000)
  51 H      2.931016    4.066105   19.508226    ( 0.0000,  0.0000,  0.0000)
  52 H      3.961617    3.597254   18.159641    ( 0.0000,  0.0000,  0.0000)
  53 H      0.778689    3.556782   20.055072    ( 0.0000,  0.0000,  0.0000)
  54 H      0.984609    4.733699   19.042934    ( 0.0000,  0.0000,  0.0000)
  55 H      4.489468    1.305929   20.713209    ( 0.0000,  0.0000,  0.0000)
  56 H      4.334075    3.141959   19.955423    ( 0.0000,  0.0000,  0.0000)
  57 H      0.424856    5.825513   20.834658    ( 0.0000,  0.0000,  0.0000)
  58 H      6.687654    6.520921   20.949354    ( 0.0000,  0.0000,  0.0000)
  59 H      2.815891    8.680590   20.056532    ( 0.0000,  0.0000,  0.0000)
  60 H      4.005745    8.759454   19.023498    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611266    7.861645   20.422308    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973222    8.485171   18.985255    ( 0.0000,  0.0000,  0.0000)
  63 H      4.666007    5.583029   20.236268    ( 0.0000,  0.0000,  0.0000)
  64 H      4.520687    7.126559   20.527598    ( 0.0000,  0.0000,  0.0000)
  65 O      7.480598    2.131366   19.998035    ( 0.0000,  0.0000,  0.0000)
  66 O      3.916304    3.899560   19.230617    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095703    8.680266   19.952653    ( 0.0000,  0.0000,  0.0000)
  68 O      4.846214    2.233554   20.911016    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.027241    6.679110   21.067147    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833676    8.707007   20.001636    ( 0.0000,  0.0000,  0.0000)
  71 O      1.304168    4.421878   19.933903    ( 0.0000,  0.0000,  0.0000)
  72 O      4.989936    6.297567   20.836179    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:04:41  -6.44   +inf  -266.493527    2             
iter:   2  14:05:44  -6.63  -4.26  -266.493590    2             
iter:   3  14:06:47  -7.46  -4.38  -266.493508    2             

Converged after 3 iterations.

Dipole moment: (36.103674, 25.019821, -0.142309) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.814111
Potential:     +465.442335
External:        +0.000000
XC:            -121.794110
Entropy (-ST):   -0.550604
Local:          +10.947681
--------------------------
Free energy:   -266.768810
Extrapolated:  -266.493508

Fermi level: -2.43560

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.68116    0.23024
  0   295     -2.64487    0.22255
  0   296     -2.61545    0.21449
  0   297     -2.47344    0.14837

  1   294     -2.74538    0.23920
  1   295     -2.71489    0.23557
  1   296     -2.67576    0.22924
  1   297     -2.55416    0.19149



Forces in eV/Ang:
  0 Cu    0.00019    0.00196    0.04155
  1 Cu    0.00170   -0.00077    0.04698
  2 Cu   -0.00074   -0.00127    0.04085
  3 Cu    0.00268    0.00093    0.04519
  4 Cu    0.00384    0.00527   -0.00581
  5 Cu    0.00250    0.02439   -0.01429
  6 Cu   -0.00458   -0.00063   -0.01416
  7 Cu    0.00037    0.02072    0.00245
  8 Cu   -0.01517   -0.00849   -0.01112
  9 Cu   -0.00909   -0.00596   -0.01139
 10 Cu   -0.00301   -0.00447   -0.00824
 11 Cu    0.00325   -0.00366   -0.00427
 12 Cu   -0.01526   -0.01547    0.00975
 13 Cu    0.04654   -0.06622   -0.14491
 14 Cu   -0.01446    0.05568   -0.21511
 15 Cu   -0.00067   -0.01082   -0.04784
 16 Cu    0.00013    0.00199    0.04403
 17 Cu    0.00228    0.00102    0.03770
 18 Cu   -0.00002    0.00164    0.04185
 19 Cu    0.00100    0.00050    0.04092
 20 Cu   -0.00367    0.00324   -0.01828
 21 Cu   -0.00297    0.01570   -0.00645
 22 Cu   -0.00786    0.01813   -0.02360
 23 Cu   -0.00111    0.02877   -0.04194
 24 Cu    0.00053    0.00036    0.00413
 25 Cu    0.00456    0.00083   -0.00300
 26 Cu   -0.00100   -0.00181    0.00483
 27 Cu    0.00082   -0.01321    0.01031
 28 Cu    0.00811   -0.01573    0.01335
 29 Cu   -0.00418   -0.00933    0.00917
 30 Cu    0.00215    0.00167    0.04485
 31 Cu   -0.00298   -0.00127    0.04008
 32 Cu   -0.00874    0.02841    0.02069
 33 Cu   -0.00371    0.00837   -0.03755
 34 Cu    0.02140   -0.01292   -0.02647
 35 Cu    0.00498    0.00081   -0.00218
 36 Cu    0.01538   -0.01012    0.02517
 37 Cu   -0.00168    0.00148    0.02067
 38 Cu    0.00172    0.00567    0.04174
 39 Cu   -0.00195    0.00002    0.04415
 40 Cu   -0.00698    0.01673   -0.02929
 41 Cu    0.00545   -0.00116   -0.01611
 42 Cu    0.00818    0.01625   -0.02510
 43 Cu   -0.00453   -0.00021    0.00037
 44 Cu   -0.00007   -0.00082    0.00576
 45 Cu   -0.00086    0.00655    0.02309
 46 Cu   -0.00016    0.00059    0.01742
 47 Cu   -0.00258   -0.00490    0.01280
 48 H    -0.00789   -0.00956    0.00338
 49 H     0.04926    0.01405   -0.00058
 50 H    -0.01393    0.08491   -0.14979
 51 H    -0.09339   -0.06436   -0.21418
 52 H    -0.11643    0.25772    1.31615
 53 H     0.04754   -0.01763   -0.02330
 54 H     0.05088   -0.01371   -0.02667
 55 H    -0.07116    0.06129   -0.14574
 56 H     0.14696   -0.35150   -0.05704
 57 H     0.02114   -0.05140   -0.02277
 58 H     0.03704   -0.02130   -0.00175
 59 H    -0.00618    0.00003   -0.00104
 60 H     0.00353   -0.01022    0.02220
 61 H     0.02558    0.02920   -0.02125
 62 H     0.01374    0.02104   -0.00563
 63 H     0.06693    0.10694   -0.03467
 64 H    -0.01439    0.05381   -0.02317
 65 O    -0.04600    0.00867   -0.00996
 66 O    -0.08251   -0.33399   -0.37400
 67 O     0.00579    0.00692   -0.00735
 68 O    -0.07296    0.18473   -0.41732
 69 O    -0.03505   -0.02296    0.03101
 70 O     0.03195    0.03630   -0.01372
 71 O     0.11488   -0.04845   -0.05289
 72 O    -0.03615   -0.02383    0.02602

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167287    1.503134   14.201910    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446289    3.719977   14.193306    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733793    1.502354   14.207883    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018883    3.718370   14.201049    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305014    4.476570   16.301367    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.997203    2.273263   16.377312    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728711    4.466000   16.300296    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445068    2.256775   16.327310    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731726    5.940708   14.204928    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018031    8.175346   14.194593    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301392    5.945941   14.201276    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583365    8.178474   14.194578    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588107    6.708708   16.294346    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293710    8.941563   16.303334    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.015402    6.707952   16.288155    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.288652    1.503275   14.213304    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584108    3.720009   14.191881    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152762    4.478735   16.278338    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581006    2.250782   16.294076    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162610    5.949625   14.191645    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446944    8.175259   14.189318    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728337    8.928324   16.284289    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441615    6.702581   16.289632    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159102    8.932112   16.282117    ( 0.0000,  0.0000,  0.0000)
  48 H      0.282893    1.246057   20.079992    ( 0.0000,  0.0000,  0.0000)
  49 H      7.195453    2.120135   19.043724    ( 0.0000,  0.0000,  0.0000)
  50 H      5.844532    2.144407   20.797977    ( 0.0000,  0.0000,  0.0000)
  51 H      2.931612    4.066162   19.508447    ( 0.0000,  0.0000,  0.0000)
  52 H      3.962348    3.597434   18.159807    ( 0.0000,  0.0000,  0.0000)
  53 H      0.778796    3.556716   20.055101    ( 0.0000,  0.0000,  0.0000)
  54 H      0.984861    4.733610   19.042950    ( 0.0000,  0.0000,  0.0000)
  55 H      4.489629    1.305382   20.713269    ( 0.0000,  0.0000,  0.0000)
  56 H      4.334384    3.141940   19.955600    ( 0.0000,  0.0000,  0.0000)
  57 H      0.425055    5.825057   20.834522    ( 0.0000,  0.0000,  0.0000)
  58 H      6.687814    6.520607   20.949376    ( 0.0000,  0.0000,  0.0000)
  59 H      2.815790    8.680458   20.056562    ( 0.0000,  0.0000,  0.0000)
  60 H      4.005655    8.759237   19.023659    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611304    7.861470   20.422365    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973235    8.485059   18.985371    ( 0.0000,  0.0000,  0.0000)
  63 H      4.666188    5.582976   20.236309    ( 0.0000,  0.0000,  0.0000)
  64 H      4.520625    7.126452   20.527537    ( 0.0000,  0.0000,  0.0000)
  65 O      7.480723    2.131306   19.997975    ( 0.0000,  0.0000,  0.0000)
  66 O      3.917005    3.899761   19.231006    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095709    8.680062   19.952688    ( 0.0000,  0.0000,  0.0000)
  68 O      4.846491    2.232920   20.911409    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.027209    6.678696   21.067217    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833701    8.706735   20.001515    ( 0.0000,  0.0000,  0.0000)
  71 O      1.304658    4.421553   19.933684    ( 0.0000,  0.0000,  0.0000)
  72 O      4.989974    6.297080   20.836093    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:11:52  -5.84   +inf  -266.493869    3             
iter:   2  14:12:55  -5.60  -3.76  -266.493397    2             
iter:   3  14:13:58  -6.45  -3.89  -266.493039    2             
iter:   4  14:15:01  -7.01  -4.47  -266.492992    2             
iter:   5  14:16:04  -8.00  -4.98  -266.492981    2             

Converged after 5 iterations.

Dipole moment: (36.105506, 25.021742, -0.141972) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.675525
Potential:     +465.318128
External:        +0.000000
XC:            -121.811157
Entropy (-ST):   -0.550619
Local:          +10.950882
--------------------------
Free energy:   -266.768291
Extrapolated:  -266.492981

Fermi level: -2.43571

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.68130    0.23025
  0   295     -2.64496    0.22254
  0   296     -2.61555    0.21449
  0   297     -2.47355    0.14837

  1   294     -2.74550    0.23920
  1   295     -2.71502    0.23558
  1   296     -2.67585    0.22923
  1   297     -2.55418    0.19145



Forces in eV/Ang:
  0 Cu    0.00019    0.00208    0.04077
  1 Cu    0.00174   -0.00080    0.04614
  2 Cu   -0.00078   -0.00116    0.04003
  3 Cu    0.00266    0.00086    0.04437
  4 Cu    0.00385    0.00516   -0.00688
  5 Cu    0.00253    0.02444   -0.01530
  6 Cu   -0.00448   -0.00068   -0.01499
  7 Cu    0.00038    0.02076    0.00162
  8 Cu   -0.01549   -0.00854   -0.01169
  9 Cu   -0.00920   -0.00598   -0.01221
 10 Cu   -0.00269   -0.00471   -0.00873
 11 Cu    0.00352   -0.00383   -0.00503
 12 Cu   -0.01501   -0.01561    0.00905
 13 Cu    0.04615   -0.06681   -0.14419
 14 Cu   -0.01476    0.05473   -0.21365
 15 Cu   -0.00037   -0.01115   -0.04687
 16 Cu    0.00011    0.00187    0.04326
 17 Cu    0.00223    0.00107    0.03684
 18 Cu    0.00004    0.00152    0.04103
 19 Cu    0.00106    0.00048    0.04013
 20 Cu   -0.00375    0.00329   -0.01917
 21 Cu   -0.00288    0.01573   -0.00739
 22 Cu   -0.00794    0.01802   -0.02444
 23 Cu   -0.00101    0.02898   -0.04258
 24 Cu    0.00057    0.00054    0.00384
 25 Cu    0.00454    0.00092   -0.00360
 26 Cu   -0.00124   -0.00165    0.00452
 27 Cu    0.00072   -0.01256    0.00993
 28 Cu    0.00808   -0.01562    0.01302
 29 Cu   -0.00401   -0.00848    0.00829
 30 Cu    0.00219    0.00177    0.04404
 31 Cu   -0.00301   -0.00134    0.03930
 32 Cu   -0.00882    0.02855    0.01976
 33 Cu   -0.00386    0.00834   -0.03848
 34 Cu    0.02132   -0.01299   -0.02680
 35 Cu    0.00472    0.00066   -0.00300
 36 Cu    0.01533   -0.01027    0.02467
 37 Cu   -0.00182    0.00078    0.02018
 38 Cu    0.00167    0.00554    0.04094
 39 Cu   -0.00196    0.00005    0.04336
 40 Cu   -0.00699    0.01678   -0.03029
 41 Cu    0.00550   -0.00107   -0.01691
 42 Cu    0.00814    0.01622   -0.02608
 43 Cu   -0.00468   -0.00015   -0.00040
 44 Cu    0.00006   -0.00078    0.00528
 45 Cu   -0.00071    0.00683    0.02263
 46 Cu   -0.00034    0.00115    0.01685
 47 Cu   -0.00282   -0.00483    0.01268
 48 H    -0.00896   -0.00771    0.00279
 49 H     0.04647    0.01446   -0.00675
 50 H    -0.01238    0.08501   -0.15030
 51 H    -0.09349   -0.06515   -0.21519
 52 H    -0.11713    0.25810    1.31797
 53 H     0.04839   -0.01804   -0.02417
 54 H     0.05037   -0.01343   -0.02880
 55 H    -0.07022    0.06388   -0.14564
 56 H     0.14692   -0.35160   -0.05720
 57 H     0.01763   -0.04670   -0.02160
 58 H     0.03287   -0.02170   -0.00198
 59 H    -0.00247    0.00021   -0.00180
 60 H     0.00632   -0.00905    0.01043
 61 H     0.02534    0.02908   -0.02142
 62 H     0.01305    0.02022   -0.00971
 63 H     0.06126    0.09328   -0.04530
 64 H    -0.00794    0.04243   -0.01925
 65 O    -0.04870    0.01014   -0.01265
 66 O    -0.08580   -0.33947   -0.38288
 67 O     0.00614    0.00992   -0.00430
 68 O    -0.07997    0.18935   -0.42361
 69 O    -0.04111   -0.01559    0.03052
 70 O     0.03137    0.03829   -0.00899
 71 O     0.10991   -0.04451   -0.04791
 72 O    -0.03725   -0.00844    0.03226

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167270    1.503132   14.201892    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446277    3.719977   14.193304    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733775    1.502361   14.207883    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018858    3.718371   14.201019    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304945    4.476554   16.301397    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.997152    2.273321   16.377409    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728720    4.465946   16.300356    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445017    2.256747   16.327240    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731702    5.940696   14.204926    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018012    8.175336   14.194585    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301370    5.945934   14.201280    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583348    8.178462   14.194557    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588069    6.708700   16.294308    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293666    8.941575   16.303293    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.015369    6.707929   16.288146    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.288619    1.503280   14.213295    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584085    3.720020   14.191891    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152734    4.478724   16.278290    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580962    2.250785   16.294036    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162596    5.949620   14.191650    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446923    8.175250   14.189306    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728315    8.928331   16.284243    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441594    6.702552   16.289610    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159066    8.932099   16.282059    ( 0.0000,  0.0000,  0.0000)
  48 H      0.283052    1.245840   20.079990    ( 0.0000,  0.0000,  0.0000)
  49 H      7.195758    2.120099   19.043937    ( 0.0000,  0.0000,  0.0000)
  50 H      5.844767    2.143788   20.798202    ( 0.0000,  0.0000,  0.0000)
  51 H      2.932328    4.066228   19.508705    ( 0.0000,  0.0000,  0.0000)
  52 H      3.963248    3.597660   18.159998    ( 0.0000,  0.0000,  0.0000)
  53 H      0.778951    3.556613   20.055126    ( 0.0000,  0.0000,  0.0000)
  54 H      0.985189    4.733486   19.042972    ( 0.0000,  0.0000,  0.0000)
  55 H      4.489830    1.304703   20.713351    ( 0.0000,  0.0000,  0.0000)
  56 H      4.334766    3.141917   19.955806    ( 0.0000,  0.0000,  0.0000)
  57 H      0.425358    5.824363   20.834327    ( 0.0000,  0.0000,  0.0000)
  58 H      6.688103    6.520225   20.949420    ( 0.0000,  0.0000,  0.0000)
  59 H      2.815629    8.680293   20.056602    ( 0.0000,  0.0000,  0.0000)
  60 H      4.005540    8.758971   19.023916    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611358    7.861246   20.422433    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973250    8.484918   18.985524    ( 0.0000,  0.0000,  0.0000)
  63 H      4.666423    5.582910   20.236375    ( 0.0000,  0.0000,  0.0000)
  64 H      4.520534    7.126341   20.527452    ( 0.0000,  0.0000,  0.0000)
  65 O      7.480769    2.131317   19.997703    ( 0.0000,  0.0000,  0.0000)
  66 O      3.917852    3.899968   19.231438    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095704    8.679816   19.952689    ( 0.0000,  0.0000,  0.0000)
  68 O      4.846832    2.232189   20.911877    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.027473    6.678402   21.067330    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833856    8.706421   20.001198    ( 0.0000,  0.0000,  0.0000)
  71 O      1.305214    4.421203   19.933419    ( 0.0000,  0.0000,  0.0000)
  72 O      4.990043    6.296289   20.835949    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:19:03  -5.17   +inf  -266.496928    2             
iter:   2  14:20:06  -4.82  -3.40  -266.495074    2             
iter:   3  14:21:09  -5.72  -3.50  -266.492399    2             
iter:   4  14:22:12  -6.69  -4.45  -266.492344    2             
iter:   5  14:23:15  -7.38  -4.78  -266.492318    2             
iter:   6  14:24:18  -7.02  -4.51  -266.492348    2             
iter:   7  14:25:22  -8.39  -5.08  -266.492338    2             

Converged after 7 iterations.

Dipole moment: (36.129484, 25.023717, -0.143031) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.735210
Potential:     +465.375963
External:        +0.000000
XC:            -121.809006
Entropy (-ST):   -0.550590
Local:          +10.951210
--------------------------
Free energy:   -266.767633
Extrapolated:  -266.492338

Fermi level: -2.43596

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.68157    0.23025
  0   295     -2.64515    0.22253
  0   296     -2.61575    0.21447
  0   297     -2.47377    0.14835

  1   294     -2.74576    0.23920
  1   295     -2.71530    0.23558
  1   296     -2.67610    0.22923
  1   297     -2.55453    0.19149



Forces in eV/Ang:
  0 Cu    0.00012    0.00196    0.04248
  1 Cu    0.00171   -0.00096    0.04798
  2 Cu   -0.00062   -0.00128    0.04146
  3 Cu    0.00261    0.00072    0.04605
  4 Cu    0.00388    0.00500   -0.00590
  5 Cu    0.00280    0.02445   -0.01451
  6 Cu   -0.00445   -0.00080   -0.01381
  7 Cu    0.00031    0.02077    0.00271
  8 Cu   -0.01587   -0.00838   -0.01075
  9 Cu   -0.00922   -0.00582   -0.01101
 10 Cu   -0.00225   -0.00478   -0.00773
 11 Cu    0.00361   -0.00405   -0.00392
 12 Cu   -0.01448   -0.01545    0.01133
 13 Cu    0.04616   -0.06720   -0.14172
 14 Cu   -0.01547    0.05486   -0.20920
 15 Cu   -0.00083   -0.01115   -0.04357
 16 Cu    0.00032    0.00200    0.04505
 17 Cu    0.00239    0.00109    0.03823
 18 Cu   -0.00015    0.00170    0.04279
 19 Cu    0.00095    0.00070    0.04182
 20 Cu   -0.00400    0.00333   -0.01833
 21 Cu   -0.00288    0.01578   -0.00639
 22 Cu   -0.00793    0.01784   -0.02356
 23 Cu   -0.00106    0.02894   -0.04130
 24 Cu    0.00040    0.00065    0.00490
 25 Cu    0.00437    0.00079   -0.00267
 26 Cu   -0.00155   -0.00143    0.00572
 27 Cu    0.00101   -0.01255    0.01331
 28 Cu    0.00799   -0.01563    0.01534
 29 Cu   -0.00440   -0.00827    0.01096
 30 Cu    0.00210    0.00171    0.04571
 31 Cu   -0.00291   -0.00138    0.04114
 32 Cu   -0.00906    0.02873    0.02071
 33 Cu   -0.00396    0.00843   -0.03746
 34 Cu    0.02114   -0.01287   -0.02566
 35 Cu    0.00455    0.00043   -0.00202
 36 Cu    0.01540   -0.01005    0.02788
 37 Cu   -0.00168    0.00072    0.02199
 38 Cu    0.00166    0.00567    0.04257
 39 Cu   -0.00200    0.00015    0.04482
 40 Cu   -0.00687    0.01667   -0.02969
 41 Cu    0.00559   -0.00100   -0.01608
 42 Cu    0.00809    0.01619   -0.02519
 43 Cu   -0.00457   -0.00040    0.00077
 44 Cu    0.00043   -0.00096    0.00649
 45 Cu   -0.00085    0.00665    0.02475
 46 Cu   -0.00036    0.00101    0.02022
 47 Cu   -0.00278   -0.00495    0.01599
 48 H    -0.01354    0.00065    0.00218
 49 H     0.03918    0.01415   -0.02809
 50 H    -0.01074    0.08564   -0.15103
 51 H    -0.09251   -0.06626   -0.21703
 52 H    -0.11868    0.25838    1.32031
 53 H     0.04930   -0.01736   -0.02489
 54 H     0.04852   -0.01207   -0.03308
 55 H    -0.06903    0.06852   -0.14518
 56 H     0.14610   -0.35107   -0.05819
 57 H     0.00472   -0.02210   -0.01493
 58 H     0.01526   -0.02450   -0.00443
 59 H     0.00878    0.00055   -0.00230
 60 H     0.01080   -0.00699   -0.01505
 61 H     0.02447    0.02878   -0.02115
 62 H     0.01199    0.01869   -0.01725
 63 H     0.04995    0.07099   -0.06465
 64 H     0.00394    0.02236   -0.01099
 65 O    -0.03449   -0.00165    0.01818
 66 O    -0.09120   -0.34444   -0.39545
 67 O     0.00758    0.01501    0.00631
 68 O    -0.09049    0.19038   -0.43180
 69 O     0.00377   -0.03972    0.02253
 70 O     0.00848    0.03953    0.02807
 71 O     0.10349   -0.04256   -0.03806
 72 O    -0.04197    0.05185    0.04823

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167243    1.503133   14.201868    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446262    3.719981   14.193303    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733761    1.502367   14.207880    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018833    3.718368   14.200984    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304875    4.476540   16.301429    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.997086    2.273388   16.377546    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728720    4.465874   16.300487    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.444947    2.256711   16.327169    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731673    5.940679   14.204930    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017987    8.175326   14.194574    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301341    5.945924   14.201283    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583321    8.178453   14.194533    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588026    6.708693   16.294273    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293613    8.941587   16.303240    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.015329    6.707912   16.288135    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.288574    1.503290   14.213286    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584052    3.720029   14.191898    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152694    4.478715   16.278234    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580910    2.250783   16.293978    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162578    5.949612   14.191652    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446904    8.175237   14.189291    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728286    8.928332   16.284182    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441563    6.702520   16.289590    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159019    8.932078   16.282000    ( 0.0000,  0.0000,  0.0000)
  48 H      0.283237    1.245609   20.079991    ( 0.0000,  0.0000,  0.0000)
  49 H      7.196089    2.120055   19.044108    ( 0.0000,  0.0000,  0.0000)
  50 H      5.845102    2.143008   20.798490    ( 0.0000,  0.0000,  0.0000)
  51 H      2.933224    4.066299   19.508999    ( 0.0000,  0.0000,  0.0000)
  52 H      3.964366    3.597936   18.160171    ( 0.0000,  0.0000,  0.0000)
  53 H      0.779178    3.556466   20.055138    ( 0.0000,  0.0000,  0.0000)
  54 H      0.985600    4.733330   19.042960    ( 0.0000,  0.0000,  0.0000)
  55 H      4.490101    1.303895   20.713476    ( 0.0000,  0.0000,  0.0000)
  56 H      4.335236    3.141904   19.956042    ( 0.0000,  0.0000,  0.0000)
  57 H      0.425678    5.823586   20.834116    ( 0.0000,  0.0000,  0.0000)
  58 H      6.688396    6.519726   20.949474    ( 0.0000,  0.0000,  0.0000)
  59 H      2.815498    8.680086   20.056651    ( 0.0000,  0.0000,  0.0000)
  60 H      4.005435    8.758657   19.024044    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611423    7.860951   20.422522    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973258    8.484722   18.985654    ( 0.0000,  0.0000,  0.0000)
  63 H      4.666614    5.582594   20.236285    ( 0.0000,  0.0000,  0.0000)
  64 H      4.520523    7.126018   20.527420    ( 0.0000,  0.0000,  0.0000)
  65 O      7.480849    2.131309   19.997442    ( 0.0000,  0.0000,  0.0000)
  66 O      3.918847    3.900148   19.231823    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095702    8.679559   19.952750    ( 0.0000,  0.0000,  0.0000)
  68 O      4.847165    2.231326   20.912385    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.027714    6.678045   21.067426    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833962    8.706058   20.000983    ( 0.0000,  0.0000,  0.0000)
  71 O      1.305798    4.420838   19.933188    ( 0.0000,  0.0000,  0.0000)
  72 O      4.990111    6.295682   20.835883    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:27:02  -5.97   +inf  -266.491623    2             
iter:   2  14:28:05  -6.51  -4.18  -266.491502    2             
iter:   3  14:29:08  -7.42  -4.23  -266.491484    2             

Converged after 3 iterations.

Dipole moment: (36.148040, 25.025116, -0.142482) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.627436
Potential:     +465.280957
External:        +0.000000
XC:            -121.817230
Entropy (-ST):   -0.550590
Local:          +10.947519
--------------------------
Free energy:   -266.766779
Extrapolated:  -266.491484

Fermi level: -2.43558

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.68129    0.23027
  0   295     -2.64469    0.22251
  0   296     -2.61536    0.21447
  0   297     -2.47338    0.14835

  1   294     -2.74543    0.23921
  1   295     -2.71491    0.23558
  1   296     -2.67571    0.22923
  1   297     -2.55423    0.19153



Forces in eV/Ang:
  0 Cu    0.00029    0.00238    0.04102
  1 Cu    0.00179   -0.00041    0.04603
  2 Cu   -0.00107   -0.00089    0.04084
  3 Cu    0.00281    0.00118    0.04468
  4 Cu    0.00371    0.00531   -0.00527
  5 Cu    0.00194    0.02433   -0.01320
  6 Cu   -0.00460   -0.00052   -0.01388
  7 Cu    0.00042    0.02075    0.00310
  8 Cu   -0.01496   -0.00903   -0.00967
  9 Cu   -0.00943   -0.00657   -0.01125
 10 Cu   -0.00365   -0.00498   -0.00718
 11 Cu    0.00367   -0.00362   -0.00267
 12 Cu   -0.01472   -0.01586    0.01217
 13 Cu    0.04861   -0.06830   -0.14400
 14 Cu   -0.01352    0.05669   -0.21759
 15 Cu   -0.00096   -0.01230   -0.04718
 16 Cu   -0.00028    0.00161    0.04318
 17 Cu    0.00198    0.00103    0.03770
 18 Cu    0.00039    0.00117    0.04115
 19 Cu    0.00126    0.00008    0.04031
 20 Cu   -0.00319    0.00321   -0.01736
 21 Cu   -0.00288    0.01559   -0.00607
 22 Cu   -0.00797    0.01837   -0.02266
 23 Cu   -0.00075    0.02915   -0.04151
 24 Cu    0.00087    0.00025    0.00546
 25 Cu    0.00527    0.00120   -0.00210
 26 Cu   -0.00049   -0.00176    0.00602
 27 Cu   -0.00022   -0.01245    0.01173
 28 Cu    0.00840   -0.01546    0.01731
 29 Cu   -0.00302   -0.00822    0.01205
 30 Cu    0.00239    0.00197    0.04426
 31 Cu   -0.00320   -0.00122    0.03911
 32 Cu   -0.00837    0.02809    0.02143
 33 Cu   -0.00369    0.00817   -0.03689
 34 Cu    0.02220   -0.01338   -0.02475
 35 Cu    0.00523    0.00067   -0.00114
 36 Cu    0.01379   -0.01092    0.02608
 37 Cu   -0.00220    0.00086    0.02576
 38 Cu    0.00173    0.00532    0.04114
 39 Cu   -0.00191   -0.00012    0.04389
 40 Cu   -0.00731    0.01699   -0.02784
 41 Cu    0.00517   -0.00122   -0.01522
 42 Cu    0.00808    0.01625   -0.02433
 43 Cu   -0.00523    0.00057    0.00045
 44 Cu   -0.00066   -0.00014    0.00677
 45 Cu   -0.00031    0.00649    0.02677
 46 Cu    0.00014    0.00243    0.01830
 47 Cu   -0.00292   -0.00411    0.01496
 48 H    -0.01836    0.00768   -0.00205
 49 H     0.03605    0.01473   -0.04447
 50 H    -0.00820    0.07917   -0.14830
 51 H    -0.08884   -0.06393   -0.21417
 52 H    -0.11205    0.26014    1.31896
 53 H     0.05140   -0.01962   -0.02750
 54 H     0.05157   -0.01395   -0.03722
 55 H    -0.06425    0.06317   -0.14281
 56 H     0.14822   -0.34780   -0.05877
 57 H    -0.00927   -0.00478   -0.01012
 58 H    -0.00027   -0.02836   -0.00524
 59 H     0.01689   -0.00179   -0.00544
 60 H     0.01400   -0.00984   -0.02855
 61 H     0.02403    0.03012   -0.02281
 62 H     0.01162    0.01681   -0.01925
 63 H     0.04912    0.06058   -0.07205
 64 H     0.00875    0.01237   -0.00989
 65 O    -0.03704    0.00911    0.00025
 66 O    -0.07832   -0.32634   -0.36231
 67 O     0.01269    0.00791    0.00151
 68 O    -0.07169    0.16771   -0.39962
 69 O    -0.02748   -0.03547    0.03010
 70 O     0.01905    0.02418    0.01806
 71 O     0.12271   -0.04831   -0.04918
 72 O    -0.03898    0.04921    0.04775

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167211    1.503129   14.201846    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446240    3.719979   14.193300    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733738    1.502368   14.207879    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018807    3.718365   14.200956    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304801    4.476522   16.301476    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.997038    2.273442   16.377683    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728728    4.465811   16.300576    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.444853    2.256651   16.327051    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731641    5.940662   14.204932    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017959    8.175312   14.194566    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301316    5.945915   14.201290    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583294    8.178443   14.194509    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587966    6.708687   16.294229    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293556    8.941598   16.303200    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.015293    6.707903   16.288134    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.288531    1.503296   14.213282    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584015    3.720039   14.191909    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152628    4.478699   16.278158    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580845    2.250778   16.293944    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162549    5.949611   14.191647    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446875    8.175228   14.189275    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728255    8.928325   16.284130    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441526    6.702501   16.289557    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.158958    8.932054   16.281934    ( 0.0000,  0.0000,  0.0000)
  48 H      0.283396    1.245440   20.079949    ( 0.0000,  0.0000,  0.0000)
  49 H      7.196418    2.120010   19.044048    ( 0.0000,  0.0000,  0.0000)
  50 H      5.845572    2.142004   20.798844    ( 0.0000,  0.0000,  0.0000)
  51 H      2.934337    4.066385   19.509317    ( 0.0000,  0.0000,  0.0000)
  52 H      3.965768    3.598319   18.160511    ( 0.0000,  0.0000,  0.0000)
  53 H      0.779515    3.556248   20.055106    ( 0.0000,  0.0000,  0.0000)
  54 H      0.986143    4.733115   19.042861    ( 0.0000,  0.0000,  0.0000)
  55 H      4.490488    1.302913   20.713645    ( 0.0000,  0.0000,  0.0000)
  56 H      4.335852    3.141869   19.956289    ( 0.0000,  0.0000,  0.0000)
  57 H      0.425869    5.822899   20.833940    ( 0.0000,  0.0000,  0.0000)
  58 H      6.688530    6.519057   20.949527    ( 0.0000,  0.0000,  0.0000)
  59 H      2.815493    8.679812   20.056677    ( 0.0000,  0.0000,  0.0000)
  60 H      4.005380    8.758266   19.023880    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611501    7.860600   20.422611    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973255    8.484449   18.985730    ( 0.0000,  0.0000,  0.0000)
  63 H      4.666754    5.581902   20.235932    ( 0.0000,  0.0000,  0.0000)
  64 H      4.520656    7.125358   20.527459    ( 0.0000,  0.0000,  0.0000)
  65 O      7.480940    2.131385   19.997026    ( 0.0000,  0.0000,  0.0000)
  66 O      3.920117    3.900418   19.232425    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095755    8.679222   19.952832    ( 0.0000,  0.0000,  0.0000)
  68 O      4.847661    2.230125   20.913183    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.028236    6.677650   21.067582    ( 0.0000,  0.0000,  0.0000)
  70 O      3.834111    8.705494   20.000798    ( 0.0000,  0.0000,  0.0000)
  71 O      1.306628    4.420387   19.932878    ( 0.0000,  0.0000,  0.0000)
  72 O      4.990199    6.295284   20.835912    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:36:19  -5.54   +inf  -266.490612    2             
iter:   2  14:37:22  -6.91  -4.36  -266.490505    2             
iter:   3  14:38:25  -6.24  -4.45  -266.490425    2             
iter:   4  14:39:28  -6.82  -4.57  -266.490458    2             
iter:   5  14:40:31  -7.33  -4.65  -266.490430    2             
iter:   6  14:41:34  -7.63  -4.95  -266.490432    2             

Converged after 6 iterations.

Dipole moment: (36.194723, 25.030744, -0.144298) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.634825
Potential:     +465.282786
External:        +0.000000
XC:            -121.811473
Entropy (-ST):   -0.550589
Local:          +10.948375
--------------------------
Free energy:   -266.765726
Extrapolated:  -266.490432

Fermi level: -2.43671

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.68245    0.23027
  0   295     -2.64580    0.22250
  0   296     -2.61645    0.21446
  0   297     -2.47450    0.14834

  1   294     -2.74656    0.23921
  1   295     -2.71606    0.23558
  1   296     -2.67683    0.22923
  1   297     -2.55536    0.19153



Forces in eV/Ang:
  0 Cu    0.00020    0.00194    0.04244
  1 Cu    0.00163   -0.00100    0.04793
  2 Cu   -0.00060   -0.00128    0.04171
  3 Cu    0.00283    0.00069    0.04620
  4 Cu    0.00372    0.00497   -0.00561
  5 Cu    0.00275    0.02436   -0.01404
  6 Cu   -0.00457   -0.00084   -0.01370
  7 Cu    0.00015    0.02066    0.00283
  8 Cu   -0.01567   -0.00851   -0.01081
  9 Cu   -0.00907   -0.00591   -0.01166
 10 Cu   -0.00238   -0.00487   -0.00790
 11 Cu    0.00358   -0.00394   -0.00347
 12 Cu   -0.01380   -0.01533    0.01176
 13 Cu    0.04758   -0.06876   -0.14176
 14 Cu   -0.01521    0.05587   -0.21068
 15 Cu   -0.00124   -0.01203   -0.04296
 16 Cu   -0.00005    0.00195    0.04500
 17 Cu    0.00226    0.00126    0.03845
 18 Cu    0.00003    0.00168    0.04285
 19 Cu    0.00082    0.00070    0.04175
 20 Cu   -0.00401    0.00335   -0.01807
 21 Cu   -0.00309    0.01584   -0.00623
 22 Cu   -0.00792    0.01795   -0.02310
 23 Cu   -0.00083    0.02881   -0.04131
 24 Cu    0.00036    0.00060    0.00512
 25 Cu    0.00436    0.00072   -0.00256
 26 Cu   -0.00138   -0.00140    0.00570
 27 Cu    0.00032   -0.01227    0.01445
 28 Cu    0.00795   -0.01553    0.01763
 29 Cu   -0.00404   -0.00753    0.01237
 30 Cu    0.00201    0.00171    0.04571
 31 Cu   -0.00305   -0.00151    0.04104
 32 Cu   -0.00895    0.02855    0.02103
 33 Cu   -0.00380    0.00837   -0.03705
 34 Cu    0.02121   -0.01290   -0.02515
 35 Cu    0.00453    0.00038   -0.00194
 36 Cu    0.01424   -0.01022    0.02818
 37 Cu   -0.00214    0.00036    0.02342
 38 Cu    0.00185    0.00567    0.04262
 39 Cu   -0.00174    0.00026    0.04491
 40 Cu   -0.00681    0.01681   -0.02918
 41 Cu    0.00542   -0.00100   -0.01589
 42 Cu    0.00819    0.01626   -0.02481
 43 Cu   -0.00462   -0.00023    0.00027
 44 Cu    0.00038   -0.00073    0.00634
 45 Cu   -0.00042    0.00604    0.02724
 46 Cu    0.00010    0.00203    0.02076
 47 Cu   -0.00304   -0.00469    0.01783
 48 H    -0.02287    0.01666   -0.00094
 49 H     0.02879    0.01356   -0.06231
 50 H    -0.01232    0.08357   -0.15021
 51 H    -0.09052   -0.06656   -0.21732
 52 H    -0.11694    0.25889    1.32118
 53 H     0.05265   -0.01582   -0.02734
 54 H     0.04903   -0.01254   -0.03714
 55 H    -0.06693    0.06750   -0.14466
 56 H     0.14701   -0.35059   -0.05861
 57 H    -0.02090    0.02332   -0.00219
 58 H    -0.02256   -0.03082   -0.00923
 59 H     0.02423   -0.00013   -0.00423
 60 H     0.01363   -0.00689   -0.03147
 61 H     0.02296    0.03057   -0.02205
 62 H     0.01148    0.01734   -0.02016
 63 H     0.05279    0.07621   -0.06027
 64 H     0.00537    0.01956   -0.01071
 65 O    -0.01375   -0.01689    0.05821
 66 O    -0.09033   -0.34554   -0.38940
 67 O     0.00683    0.01537    0.01064
 68 O    -0.08657    0.18652   -0.43507
 69 O     0.07255   -0.08541    0.01127
 70 O    -0.01040    0.04101    0.04756
 71 O     0.09954   -0.04183   -0.03130
 72 O    -0.04778    0.04838    0.04216

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167168    1.503125   14.201812    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446216    3.719981   14.193292    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733719    1.502368   14.207873    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018779    3.718359   14.200928    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304735    4.476506   16.301535    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.996988    2.273489   16.377874    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728728    4.465739   16.300738    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.444728    2.256564   16.326936    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731606    5.940638   14.204942    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017923    8.175296   14.194555    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301282    5.945901   14.201296    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583257    8.178437   14.194482    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587891    6.708688   16.294209    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293487    8.941608   16.303179    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.015250    6.707913   16.288149    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.288473    1.503307   14.213283    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583964    3.720046   14.191915    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152534    4.478685   16.278080    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580765    2.250762   16.293908    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162514    5.949609   14.191633    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446846    8.175217   14.189254    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728220    8.928303   16.284092    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441483    6.702491   16.289537    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.158880    8.932021   16.281893    ( 0.0000,  0.0000,  0.0000)
  48 H      0.283475    1.245446   20.079874    ( 0.0000,  0.0000,  0.0000)
  49 H      7.196653    2.119945   19.043526    ( 0.0000,  0.0000,  0.0000)
  50 H      5.846147    2.140784   20.799275    ( 0.0000,  0.0000,  0.0000)
  51 H      2.935702    4.066464   19.509654    ( 0.0000,  0.0000,  0.0000)
  52 H      3.967463    3.598758   18.160812    ( 0.0000,  0.0000,  0.0000)
  53 H      0.779987    3.555995   20.055030    ( 0.0000,  0.0000,  0.0000)
  54 H      0.986803    4.732850   19.042673    ( 0.0000,  0.0000,  0.0000)
  55 H      4.490987    1.301774   20.713871    ( 0.0000,  0.0000,  0.0000)
  56 H      4.336602    3.141828   19.956558    ( 0.0000,  0.0000,  0.0000)
  57 H      0.425778    5.822647   20.833900    ( 0.0000,  0.0000,  0.0000)
  58 H      6.688222    6.518170   20.949536    ( 0.0000,  0.0000,  0.0000)
  59 H      2.815714    8.679484   20.056693    ( 0.0000,  0.0000,  0.0000)
  60 H      4.005371    8.757822   19.023359    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611575    7.860183   20.422713    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973236    8.484091   18.985741    ( 0.0000,  0.0000,  0.0000)
  63 H      4.666874    5.580958   20.235437    ( 0.0000,  0.0000,  0.0000)
  64 H      4.520909    7.124399   20.527570    ( 0.0000,  0.0000,  0.0000)
  65 O      7.481327    2.131245   19.997116    ( 0.0000,  0.0000,  0.0000)
  66 O      3.921580    3.900619   19.233019    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095802    8.678876   19.953045    ( 0.0000,  0.0000,  0.0000)
  68 O      4.848186    2.228730   20.913960    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.027907    6.676634   21.067581    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833955    8.704893   20.000992    ( 0.0000,  0.0000,  0.0000)
  71 O      1.307453    4.419918   19.932696    ( 0.0000,  0.0000,  0.0000)
  72 O      4.990215    6.295112   20.835979    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:45:37  -5.65   +inf  -266.489501    2             
iter:   2  14:46:40  -6.12  -3.96  -266.489567    2             
iter:   3  14:47:43  -6.93  -4.05  -266.489369    2             
iter:   4  14:48:46  -6.40  -4.38  -266.489393    2             
iter:   5  14:49:49  -7.45  -4.49  -266.489382    2             

Converged after 5 iterations.

Dipole moment: (36.183153, 25.037266, -0.147289) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.700174
Potential:     +465.334680
External:        +0.000000
XC:            -121.792876
Entropy (-ST):   -0.550566
Local:          +10.944271
--------------------------
Free energy:   -266.764665
Extrapolated:  -266.489382

Fermi level: -2.43838

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.68411    0.23027
  0   295     -2.64739    0.22248
  0   296     -2.61808    0.21444
  0   297     -2.47615    0.14832

  1   294     -2.74825    0.23921
  1   295     -2.71779    0.23559
  1   296     -2.67850    0.22923
  1   297     -2.55713    0.19157



Forces in eV/Ang:
  0 Cu    0.00036    0.00181    0.04414
  1 Cu    0.00153   -0.00127    0.04949
  2 Cu   -0.00056   -0.00135    0.04343
  3 Cu    0.00310    0.00049    0.04784
  4 Cu    0.00378    0.00501   -0.00474
  5 Cu    0.00296    0.02415   -0.01352
  6 Cu   -0.00482   -0.00090   -0.01291
  7 Cu    0.00006    0.02048    0.00341
  8 Cu   -0.01517   -0.00854   -0.00988
  9 Cu   -0.00811   -0.00593   -0.00997
 10 Cu   -0.00227   -0.00436   -0.00612
 11 Cu    0.00271   -0.00400   -0.00161
 12 Cu   -0.01569   -0.01620    0.01545
 13 Cu    0.04540   -0.06830   -0.13617
 14 Cu   -0.01578    0.05403   -0.20676
 15 Cu    0.00139   -0.01067   -0.03720
 16 Cu   -0.00049    0.00203    0.04664
 17 Cu    0.00212    0.00160    0.04022
 18 Cu    0.00020    0.00184    0.04449
 19 Cu    0.00064    0.00092    0.04345
 20 Cu   -0.00426    0.00346   -0.01766
 21 Cu   -0.00339    0.01599   -0.00543
 22 Cu   -0.00798    0.01805   -0.02241
 23 Cu   -0.00070    0.02833   -0.04045
 24 Cu    0.00031    0.00055    0.00579
 25 Cu    0.00404    0.00073   -0.00211
 26 Cu   -0.00142   -0.00142    0.00645
 27 Cu    0.00054   -0.01211    0.01689
 28 Cu    0.00746   -0.01481    0.02174
 29 Cu   -0.00451   -0.00818    0.01498
 30 Cu    0.00180    0.00165    0.04726
 31 Cu   -0.00322   -0.00180    0.04277
 32 Cu   -0.00913    0.02834    0.02146
 33 Cu   -0.00368    0.00841   -0.03638
 34 Cu    0.02079   -0.01303   -0.02449
 35 Cu    0.00464    0.00040   -0.00165
 36 Cu    0.01672   -0.01101    0.03234
 37 Cu   -0.00202    0.00033    0.02920
 38 Cu    0.00208    0.00579    0.04447
 39 Cu   -0.00144    0.00052    0.04675
 40 Cu   -0.00664    0.01683   -0.02877
 41 Cu    0.00543   -0.00110   -0.01546
 42 Cu    0.00849    0.01645   -0.02400
 43 Cu   -0.00420   -0.00018    0.00091
 44 Cu    0.00063   -0.00071    0.00718
 45 Cu   -0.00032    0.00805    0.03193
 46 Cu    0.00065    0.00116    0.02341
 47 Cu   -0.00234   -0.00396    0.02169
 48 H    -0.01801    0.00968    0.00051
 49 H     0.03688    0.01312   -0.03908
 50 H    -0.01695    0.08057   -0.14774
 51 H    -0.09025   -0.06660   -0.21648
 52 H    -0.11440    0.25929    1.32147
 53 H     0.05553   -0.01648   -0.02814
 54 H     0.05295   -0.01571   -0.03286
 55 H    -0.06611    0.06348   -0.14351
 56 H     0.14775   -0.35119   -0.05854
 57 H    -0.00620   -0.00391   -0.00860
 58 H    -0.00353   -0.02989   -0.00701
 59 H     0.01272   -0.00151   -0.00238
 60 H     0.00763   -0.00957   -0.00238
 61 H     0.02394    0.03044   -0.02222
 62 H     0.01255    0.01827   -0.01095
 63 H     0.06506    0.10208   -0.03909
 64 H    -0.00766    0.04315   -0.01867
 65 O    -0.01659   -0.01383    0.04122
 66 O    -0.08400   -0.34151   -0.38853
 67 O     0.00429    0.01013    0.00241
 68 O    -0.07813    0.18151   -0.42601
 69 O     0.05263   -0.07650    0.01584
 70 O    -0.00207    0.03867    0.02538
 71 O     0.10600   -0.04842   -0.04209
 72 O    -0.04109    0.01713    0.03321

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167116    1.503121   14.201777    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446205    3.719986   14.193307    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733710    1.502372   14.207888    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018734    3.718347   14.200931    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304647    4.476481   16.301673    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.996903    2.273530   16.378222    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728709    4.465630   16.301052    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.444598    2.256460   16.326907    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731568    5.940596   14.204975    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017874    8.175279   14.194552    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301232    5.945880   14.201308    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583206    8.178436   14.194463    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587802    6.708699   16.294261    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293395    8.941627   16.303247    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.015192    6.707938   16.288229    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.288391    1.503319   14.213300    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583896    3.720049   14.191919    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152444    4.478661   16.278067    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580669    2.250730   16.293962    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162479    5.949606   14.191615    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446822    8.175203   14.189240    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728182    8.928292   16.284148    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441438    6.702479   16.289581    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.158790    8.931984   16.281952    ( 0.0000,  0.0000,  0.0000)
  48 H      0.283532    1.245563   20.079778    ( 0.0000,  0.0000,  0.0000)
  49 H      7.196901    2.119846   19.042777    ( 0.0000,  0.0000,  0.0000)
  50 H      5.846781    2.139244   20.799832    ( 0.0000,  0.0000,  0.0000)
  51 H      2.937404    4.066522   19.510005    ( 0.0000,  0.0000,  0.0000)
  52 H      3.969581    3.599277   18.161086    ( 0.0000,  0.0000,  0.0000)
  53 H      0.780687    3.555684   20.054884    ( 0.0000,  0.0000,  0.0000)
  54 H      0.987686    4.732464   19.042436    ( 0.0000,  0.0000,  0.0000)
  55 H      4.491640    1.300373   20.714176    ( 0.0000,  0.0000,  0.0000)
  56 H      4.337556    3.141738   19.956850    ( 0.0000,  0.0000,  0.0000)
  57 H      0.425548    5.822540   20.833941    ( 0.0000,  0.0000,  0.0000)
  58 H      6.687630    6.517007   20.949523    ( 0.0000,  0.0000,  0.0000)
  59 H      2.816038    8.679061   20.056727    ( 0.0000,  0.0000,  0.0000)
  60 H      4.005321    8.757264   19.022862    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611662    7.859681   20.422829    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973217    8.483638   18.985818    ( 0.0000,  0.0000,  0.0000)
  63 H      4.667186    5.580128   20.235118    ( 0.0000,  0.0000,  0.0000)
  64 H      4.521097    7.123450   20.527640    ( 0.0000,  0.0000,  0.0000)
  65 O      7.482056    2.130867   19.997607    ( 0.0000,  0.0000,  0.0000)
  66 O      3.923392    3.900760   19.233584    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095793    8.678433   19.953299    ( 0.0000,  0.0000,  0.0000)
  68 O      4.848881    2.227028   20.914806    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.026746    6.674922   21.067440    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833532    8.704221   20.001319    ( 0.0000,  0.0000,  0.0000)
  71 O      1.308379    4.419320   19.932510    ( 0.0000,  0.0000,  0.0000)
  72 O      4.990239    6.294700   20.835943    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:54:59  -4.98   +inf  -266.491696    3             
iter:   2  14:56:02  -4.83  -3.38  -266.491108    2             
iter:   3  14:57:05  -5.69  -3.49  -266.487918    2             
iter:   4  14:58:08  -5.82  -4.13  -266.487951    2             
iter:   5  14:59:12  -6.84  -4.42  -266.487960    2             
iter:   6  15:00:15  -6.67  -4.26  -266.487868    2             
iter:   7  15:01:18  -7.14  -4.59  -266.487855    2             
iter:   8  15:02:21  -7.87  -4.95  -266.487846    2             

Converged after 8 iterations.

Dipole moment: (36.118288, 25.044066, -0.146848) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.765688
Potential:     +465.384054
External:        +0.000000
XC:            -121.781650
Entropy (-ST):   -0.550625
Local:          +10.950750
--------------------------
Free energy:   -266.763159
Extrapolated:  -266.487846

Fermi level: -2.43917

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.68514    0.23032
  0   295     -2.64828    0.22251
  0   296     -2.61891    0.21446
  0   297     -2.47698    0.14836

  1   294     -2.74911    0.23922
  1   295     -2.71847    0.23557
  1   296     -2.67931    0.22923
  1   297     -2.55773    0.19149



Forces in eV/Ang:
  0 Cu   -0.00009    0.00220    0.04142
  1 Cu    0.00162   -0.00075    0.04691
  2 Cu   -0.00055   -0.00118    0.04034
  3 Cu    0.00259    0.00083    0.04509
  4 Cu    0.00370    0.00491   -0.00639
  5 Cu    0.00285    0.02469   -0.01503
  6 Cu   -0.00456   -0.00077   -0.01434
  7 Cu    0.00007    0.02091    0.00234
  8 Cu   -0.01594   -0.00839   -0.01110
  9 Cu   -0.00921   -0.00567   -0.01162
 10 Cu   -0.00226   -0.00481   -0.00853
 11 Cu    0.00362   -0.00393   -0.00390
 12 Cu   -0.01374   -0.01541    0.00816
 13 Cu    0.04683   -0.06819   -0.14481
 14 Cu   -0.01698    0.05552   -0.21328
 15 Cu   -0.00050   -0.01008   -0.04514
 16 Cu    0.00051    0.00194    0.04402
 17 Cu    0.00249    0.00087    0.03700
 18 Cu   -0.00030    0.00151    0.04194
 19 Cu    0.00105    0.00050    0.04091
 20 Cu   -0.00418    0.00300   -0.01854
 21 Cu   -0.00293    0.01578   -0.00666
 22 Cu   -0.00818    0.01783   -0.02402
 23 Cu   -0.00084    0.02884   -0.04129
 24 Cu    0.00057    0.00042    0.00437
 25 Cu    0.00423    0.00078   -0.00322
 26 Cu   -0.00158   -0.00133    0.00537
 27 Cu    0.00151   -0.01301    0.00965
 28 Cu    0.00781   -0.01550    0.01387
 29 Cu   -0.00508   -0.00844    0.00818
 30 Cu    0.00224    0.00179    0.04479
 31 Cu   -0.00280   -0.00122    0.03983
 32 Cu   -0.00915    0.02891    0.02044
 33 Cu   -0.00392    0.00854   -0.03800
 34 Cu    0.02136   -0.01297   -0.02610
 35 Cu    0.00461    0.00032   -0.00261
 36 Cu    0.01571   -0.00988    0.02554
 37 Cu   -0.00181    0.00088    0.02194
 38 Cu    0.00163    0.00559    0.04118
 39 Cu   -0.00219   -0.00003    0.04373
 40 Cu   -0.00702    0.01660   -0.03013
 41 Cu    0.00563   -0.00117   -0.01634
 42 Cu    0.00813    0.01595   -0.02569
 43 Cu   -0.00445   -0.00037    0.00052
 44 Cu    0.00037   -0.00093    0.00625
 45 Cu   -0.00087    0.00602    0.02367
 46 Cu   -0.00008    0.00072    0.01714
 47 Cu   -0.00241   -0.00490    0.01368
 48 H    -0.00525   -0.01195    0.00338
 49 H     0.05139    0.01388    0.01368
 50 H    -0.01714    0.08306   -0.14860
 51 H    -0.09385   -0.06771   -0.21856
 52 H    -0.11705    0.25780    1.32071
 53 H     0.05431   -0.01913   -0.02803
 54 H     0.05352   -0.01729   -0.02705
 55 H    -0.06982    0.06138   -0.14545
 56 H     0.14757   -0.35343   -0.05924
 57 H     0.03237   -0.07489   -0.02812
 58 H     0.05129   -0.01975   -0.00047
 59 H    -0.01319   -0.00134   -0.00101
 60 H     0.00136   -0.01014    0.03476
 61 H     0.02579    0.03059   -0.02305
 62 H     0.01310    0.02022   -0.00313
 63 H     0.07133    0.11577   -0.02740
 64 H    -0.01874    0.06301   -0.02653
 65 O    -0.05646    0.01128   -0.02525
 66 O    -0.08466   -0.34271   -0.38754
 67 O    -0.00148    0.00891   -0.00784
 68 O    -0.07935    0.19627   -0.43472
 69 O    -0.06363    0.00339    0.03020
 70 O     0.04287    0.04812   -0.02731
 71 O     0.09778   -0.04017   -0.04595
 72 O    -0.03252   -0.03890    0.02539

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167040    1.503118   14.201718    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446191    3.720000   14.193321    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733709    1.502374   14.207887    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018686    3.718331   14.200930    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304570    4.476461   16.301771    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.996799    2.273573   16.378596    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728650    4.465504   16.301425    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.444431    2.256348   16.326830    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731524    5.940545   14.205023    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017814    8.175257   14.194534    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301168    5.945852   14.201311    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583138    8.178441   14.194435    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587714    6.708703   16.294268    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293282    8.941646   16.303275    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.015106    6.707973   16.288261    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.288291    1.503336   14.213308    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583808    3.720047   14.191904    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152343    4.478645   16.278009    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580559    2.250691   16.293983    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162440    5.949601   14.191590    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446799    8.175182   14.189217    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728129    8.928261   16.284160    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441379    6.702454   16.289587    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.158685    8.931927   16.281979    ( 0.0000,  0.0000,  0.0000)
  48 H      0.283790    1.245415   20.079713    ( 0.0000,  0.0000,  0.0000)
  49 H      7.197417    2.119723   19.042708    ( 0.0000,  0.0000,  0.0000)
  50 H      5.847471    2.137410   20.800501    ( 0.0000,  0.0000,  0.0000)
  51 H      2.939414    4.066531   19.510325    ( 0.0000,  0.0000,  0.0000)
  52 H      3.972109    3.599836   18.161236    ( 0.0000,  0.0000,  0.0000)
  53 H      0.781613    3.555262   20.054668    ( 0.0000,  0.0000,  0.0000)
  54 H      0.988823    4.731921   19.042256    ( 0.0000,  0.0000,  0.0000)
  55 H      4.492389    1.298657   20.714530    ( 0.0000,  0.0000,  0.0000)
  56 H      4.338732    3.141552   19.957152    ( 0.0000,  0.0000,  0.0000)
  57 H      0.425830    5.821373   20.833738    ( 0.0000,  0.0000,  0.0000)
  58 H      6.687678    6.515727   20.949601    ( 0.0000,  0.0000,  0.0000)
  59 H      2.816005    8.678544   20.056811    ( 0.0000,  0.0000,  0.0000)
  60 H      4.005112    8.756575   19.023061    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611793    7.859087   20.422947    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973207    8.483116   18.986109    ( 0.0000,  0.0000,  0.0000)
  63 H      4.667823    5.579677   20.235214    ( 0.0000,  0.0000,  0.0000)
  64 H      4.521008    7.122878   20.527525    ( 0.0000,  0.0000,  0.0000)
  65 O      7.482463    2.130666   19.997383    ( 0.0000,  0.0000,  0.0000)
  66 O      3.925576    3.900807   19.234143    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095626    8.677864   19.953416    ( 0.0000,  0.0000,  0.0000)
  68 O      4.849746    2.225269   20.915567    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.026670    6.673824   21.067391    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833608    8.703641   20.000866    ( 0.0000,  0.0000,  0.0000)
  71 O      1.309274    4.418730   19.932253    ( 0.0000,  0.0000,  0.0000)
  72 O      4.990419    6.293032   20.835658    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:04:22  -5.18   +inf  -266.488229    3             
iter:   2  15:05:25  -5.26  -3.58  -266.487320    3             
iter:   3  15:06:28  -6.08  -3.70  -266.486487    2             
iter:   4  15:07:31  -6.51  -4.21  -266.486402    3             
iter:   5  15:08:34  -6.52  -4.47  -266.486328    2             
iter:   6  15:09:37  -7.31  -4.33  -266.486314    2             
iter:   7  15:10:40  -6.67  -4.58  -266.486362    2             
iter:   8  15:11:43  -7.93  -4.92  -266.486372    2             

Converged after 8 iterations.

Dipole moment: (36.128819, 25.048915, -0.149582) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.906918
Potential:     +465.516113
External:        +0.000000
XC:            -121.774623
Entropy (-ST):   -0.550565
Local:          +10.954337
--------------------------
Free energy:   -266.761655
Extrapolated:  -266.486372

Fermi level: -2.44045

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.68639    0.23031
  0   295     -2.64947    0.22249
  0   296     -2.62019    0.21446
  0   297     -2.47823    0.14834

  1   294     -2.75042    0.23922
  1   295     -2.71979    0.23558
  1   296     -2.68061    0.22924
  1   297     -2.55911    0.19154



Forces in eV/Ang:
  0 Cu    0.00047    0.00194    0.04387
  1 Cu    0.00194   -0.00094    0.04903
  2 Cu   -0.00098   -0.00112    0.04352
  3 Cu    0.00286    0.00087    0.04753
  4 Cu    0.00345    0.00512   -0.00501
  5 Cu    0.00232    0.02419   -0.01330
  6 Cu   -0.00423   -0.00085   -0.01342
  7 Cu    0.00046    0.02049    0.00314
  8 Cu   -0.01528   -0.00894   -0.00966
  9 Cu   -0.00841   -0.00604   -0.00959
 10 Cu   -0.00297   -0.00420   -0.00559
 11 Cu    0.00256   -0.00369   -0.00039
 12 Cu   -0.01591   -0.01486    0.01247
 13 Cu    0.04509   -0.06733   -0.14104
 14 Cu   -0.01605    0.05487   -0.20814
 15 Cu    0.00134   -0.00995   -0.04011
 16 Cu   -0.00045    0.00172    0.04637
 17 Cu    0.00200    0.00145    0.04039
 18 Cu    0.00039    0.00164    0.04392
 19 Cu    0.00088    0.00053    0.04308
 20 Cu   -0.00369    0.00340   -0.01772
 21 Cu   -0.00314    0.01590   -0.00566
 22 Cu   -0.00781    0.01790   -0.02246
 23 Cu   -0.00083    0.02784   -0.03964
 24 Cu    0.00090    0.00045    0.00600
 25 Cu    0.00474    0.00091   -0.00124
 26 Cu   -0.00093   -0.00173    0.00693
 27 Cu    0.00051   -0.01238    0.01516
 28 Cu    0.00876   -0.01615    0.01769
 29 Cu   -0.00367   -0.00948    0.01232
 30 Cu    0.00212    0.00192    0.04702
 31 Cu   -0.00338   -0.00157    0.04266
 32 Cu   -0.00912    0.02839    0.02137
 33 Cu   -0.00413    0.00863   -0.03644
 34 Cu    0.02144   -0.01325   -0.02416
 35 Cu    0.00490    0.00056   -0.00156
 36 Cu    0.01663   -0.00990    0.02999
 37 Cu   -0.00175    0.00042    0.02458
 38 Cu    0.00189    0.00556    0.04450
 39 Cu   -0.00152    0.00023    0.04674
 40 Cu   -0.00712    0.01683   -0.02851
 41 Cu    0.00516   -0.00136   -0.01539
 42 Cu    0.00786    0.01629   -0.02400
 43 Cu   -0.00488    0.00022    0.00130
 44 Cu   -0.00058   -0.00054    0.00746
 45 Cu   -0.00124    0.00756    0.02664
 46 Cu   -0.00038    0.00035    0.02124
 47 Cu   -0.00297   -0.00493    0.01744
 48 H    -0.00409   -0.01388    0.00354
 49 H     0.04904    0.01373    0.00773
 50 H    -0.01317    0.08350   -0.14858
 51 H    -0.09016   -0.06874   -0.22078
 52 H    -0.11731    0.25679    1.32138
 53 H     0.05214   -0.02316   -0.02750
 54 H     0.05215   -0.01577   -0.03121
 55 H    -0.06920    0.06596   -0.14475
 56 H     0.14819   -0.35467   -0.06090
 57 H     0.02924   -0.06877   -0.02660
 58 H     0.05391   -0.01983   -0.00027
 59 H    -0.00920   -0.00161   -0.00155
 60 H     0.00627   -0.00867    0.00713
 61 H     0.02517    0.02868   -0.02255
 62 H     0.01184    0.01792   -0.01076
 63 H     0.05355    0.07592   -0.06079
 64 H    -0.00105    0.03102   -0.01495
 65 O    -0.05503    0.01364   -0.01877
 66 O    -0.08675   -0.34373   -0.39276
 67 O     0.00442    0.01293   -0.00037
 68 O    -0.08530    0.19023   -0.42883
 69 O    -0.06227   -0.00245    0.02767
 70 O     0.03342    0.04287    0.00494
 71 O     0.10154   -0.03439   -0.04131
 72 O    -0.03694    0.03632    0.04848

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166948    1.503101   14.201659    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446191    3.720018   14.193381    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733705    1.502387   14.207930    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018609    3.718315   14.201001    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304457    4.476458   16.301905    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.996629    2.273639   16.379074    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728558    4.465343   16.301966    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.444252    2.256226   16.326780    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731472    5.940461   14.205125    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017750    8.175228   14.194534    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301097    5.945818   14.201347    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583061    8.178443   14.194431    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587607    6.708711   16.294333    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293165    8.941648   16.303324    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.015015    6.707998   16.288313    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.288173    1.503349   14.213347    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583701    3.720043   14.191890    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152253    4.478639   16.277987    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580434    2.250635   16.294011    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162384    5.949604   14.191573    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446753    8.175160   14.189211    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728049    8.928237   16.284171    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441295    6.702402   16.289627    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.158549    8.931841   16.282038    ( 0.0000,  0.0000,  0.0000)
  48 H      0.284330    1.244881   20.079694    ( 0.0000,  0.0000,  0.0000)
  49 H      7.198223    2.119566   19.043373    ( 0.0000,  0.0000,  0.0000)
  50 H      5.848323    2.135238   20.801284    ( 0.0000,  0.0000,  0.0000)
  51 H      2.941900    4.066438   19.510537    ( 0.0000,  0.0000,  0.0000)
  52 H      3.975144    3.600405   18.161204    ( 0.0000,  0.0000,  0.0000)
  53 H      0.782776    3.554610   20.054378    ( 0.0000,  0.0000,  0.0000)
  54 H      0.990249    4.731214   19.042056    ( 0.0000,  0.0000,  0.0000)
  55 H      4.493267    1.296667   20.714946    ( 0.0000,  0.0000,  0.0000)
  56 H      4.340216    3.141194   19.957429    ( 0.0000,  0.0000,  0.0000)
  57 H      0.426705    5.818985   20.833257    ( 0.0000,  0.0000,  0.0000)
  58 H      6.688604    6.514299   20.949799    ( 0.0000,  0.0000,  0.0000)
  59 H      2.815598    8.677906   20.056947    ( 0.0000,  0.0000,  0.0000)
  60 H      4.004812    8.755759   19.023521    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611965    7.858333   20.423080    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973181    8.482460   18.986501    ( 0.0000,  0.0000,  0.0000)
  63 H      4.668480    5.578819   20.235098    ( 0.0000,  0.0000,  0.0000)
  64 H      4.520960    7.122078   20.527433    ( 0.0000,  0.0000,  0.0000)
  65 O      7.482491    2.130737   19.996405    ( 0.0000,  0.0000,  0.0000)
  66 O      3.928183    3.900683   19.234580    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095390    8.677229   19.953528    ( 0.0000,  0.0000,  0.0000)
  68 O      4.850684    2.223332   20.916302    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.027944    6.673390   21.067405    ( 0.0000,  0.0000,  0.0000)
  70 O      3.834109    8.703073   20.000158    ( 0.0000,  0.0000,  0.0000)
  71 O      1.310211    4.418277   19.932015    ( 0.0000,  0.0000,  0.0000)
  72 O      4.990702    6.291452   20.835579    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:13:44  -4.96   +inf  -266.485543    3             
iter:   2  15:14:47  -5.44  -3.61  -266.485379    3             
iter:   3  15:15:50  -6.18  -3.74  -266.484543    2             
iter:   4  15:16:53  -5.86  -4.07  -266.484524    2             
iter:   5  15:17:56  -6.34  -4.25  -266.484512    3             
iter:   6  15:18:59  -6.69  -4.41  -266.484430    2             
iter:   7  15:20:03  -6.30  -4.63  -266.484425    2             
iter:   8  15:21:06  -7.69  -4.78  -266.484418    2             

Converged after 8 iterations.

Dipole moment: (36.233332, 25.053044, -0.148722) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.704550
Potential:     +465.338285
External:        +0.000000
XC:            -121.796450
Entropy (-ST):   -0.550632
Local:          +10.953612
--------------------------
Free energy:   -266.759734
Extrapolated:  -266.484418

Fermi level: -2.44066

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.68700    0.23038
  0   295     -2.64970    0.22249
  0   296     -2.62030    0.21443
  0   297     -2.47852    0.14838

  1   294     -2.75077    0.23923
  1   295     -2.71999    0.23558
  1   296     -2.68085    0.22924
  1   297     -2.55918    0.19147



Forces in eV/Ang:
  0 Cu   -0.00071    0.00231    0.04148
  1 Cu    0.00140   -0.00061    0.04710
  2 Cu   -0.00019   -0.00143    0.03961
  3 Cu    0.00229    0.00071    0.04497
  4 Cu    0.00374    0.00463   -0.00639
  5 Cu    0.00340    0.02486   -0.01548
  6 Cu   -0.00507   -0.00078   -0.01402
  7 Cu   -0.00041    0.02100    0.00284
  8 Cu   -0.01627   -0.00827   -0.00904
  9 Cu   -0.00999   -0.00595   -0.01135
 10 Cu   -0.00202   -0.00561   -0.00820
 11 Cu    0.00444   -0.00424   -0.00354
 12 Cu   -0.01206   -0.01598    0.00722
 13 Cu    0.04854   -0.06968   -0.14823
 14 Cu   -0.01791    0.05624   -0.21371
 15 Cu   -0.00192   -0.01033   -0.04362
 16 Cu    0.00144    0.00231    0.04412
 17 Cu    0.00302    0.00046    0.03606
 18 Cu   -0.00092    0.00157    0.04231
 19 Cu    0.00124    0.00052    0.04123
 20 Cu   -0.00460    0.00249   -0.01832
 21 Cu   -0.00283    0.01591   -0.00623
 22 Cu   -0.00867    0.01804   -0.02471
 23 Cu   -0.00045    0.02966   -0.04090
 24 Cu    0.00065    0.00057    0.00533
 25 Cu    0.00411    0.00108   -0.00298
 26 Cu   -0.00208   -0.00083    0.00660
 27 Cu    0.00219   -0.01297    0.01052
 28 Cu    0.00783   -0.01480    0.01182
 29 Cu   -0.00551   -0.00821    0.00837
 30 Cu    0.00249    0.00155    0.04494
 31 Cu   -0.00226   -0.00102    0.03950
 32 Cu   -0.00948    0.02908    0.02057
 33 Cu   -0.00373    0.00871   -0.03836
 34 Cu    0.02170   -0.01310   -0.02425
 35 Cu    0.00467   -0.00025   -0.00082
 36 Cu    0.01457   -0.01031    0.02676
 37 Cu   -0.00133    0.00078    0.01765
 38 Cu    0.00134    0.00585    0.04031
 39 Cu   -0.00294   -0.00019    0.04320
 40 Cu   -0.00712    0.01647   -0.03066
 41 Cu    0.00593   -0.00128   -0.01592
 42 Cu    0.00832    0.01583   -0.02605
 43 Cu   -0.00451   -0.00057    0.00155
 44 Cu    0.00089   -0.00080    0.00749
 45 Cu   -0.00114    0.00590    0.02164
 46 Cu   -0.00017    0.00122    0.01903
 47 Cu   -0.00200   -0.00380    0.01368
 48 H    -0.01837    0.00932   -0.00046
 49 H     0.02784    0.01286   -0.06111
 50 H    -0.01230    0.08486   -0.14834
 51 H    -0.08441   -0.06904   -0.22262
 52 H    -0.11688    0.25457    1.32022
 53 H     0.05136   -0.02190   -0.02778
 54 H     0.04894   -0.01244   -0.04166
 55 H    -0.06820    0.07136   -0.14414
 56 H     0.14988   -0.35647   -0.06160
 57 H    -0.02167    0.02545   -0.00115
 58 H    -0.01210   -0.02890   -0.00840
 59 H     0.02254   -0.00117   -0.00424
 60 H     0.01576   -0.00626   -0.04513
 61 H     0.02065    0.02782   -0.02103
 62 H     0.01039    0.01488   -0.02303
 63 H     0.04443    0.05638   -0.07672
 64 H     0.01428    0.00268   -0.00525
 65 O    -0.01432   -0.01103    0.05933
 66 O    -0.08531   -0.33774   -0.37892
 67 O     0.01385    0.01806    0.01395
 68 O    -0.08642    0.18033   -0.42112
 69 O     0.06709   -0.09023    0.01022
 70 O    -0.01296    0.03516    0.06389
 71 O     0.10596   -0.03538   -0.02663
 72 O    -0.05337    0.07800    0.05356

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
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 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166811    1.503083   14.201611    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446167    3.720042   14.193452    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733718    1.502378   14.207961    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018547    3.718287   14.201076    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304394    4.476447   16.301963    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.996465    2.273672   16.379481    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728379    4.465181   16.302530    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.443979    2.256082   16.326665    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731419    5.940390   14.205252    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017674    8.175194   14.194539    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301006    5.945782   14.201380    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582949    8.178461   14.194448    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587520    6.708704   16.294357    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293021    8.941664   16.303261    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.014870    6.708040   16.288299    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.288043    1.503362   14.213414    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583567    3.720022   14.191897    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152135    4.478629   16.277941    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580307    2.250568   16.293884    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162319    5.949598   14.191574    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446718    8.175129   14.189228    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727938    8.928189   16.284071    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441189    6.702335   16.289666    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.158404    8.931748   16.282051    ( 0.0000,  0.0000,  0.0000)
  48 H      0.284825    1.244489   20.079631    ( 0.0000,  0.0000,  0.0000)
  49 H      7.198837    2.119351   19.043146    ( 0.0000,  0.0000,  0.0000)
  50 H      5.849388    2.132748   20.802150    ( 0.0000,  0.0000,  0.0000)
  51 H      2.945063    4.066197   19.510545    ( 0.0000,  0.0000,  0.0000)
  52 H      3.978741    3.600947   18.161042    ( 0.0000,  0.0000,  0.0000)
  53 H      0.784201    3.553735   20.053996    ( 0.0000,  0.0000,  0.0000)
  54 H      0.991927    4.730405   19.041570    ( 0.0000,  0.0000,  0.0000)
  55 H      4.494306    1.294540   20.715415    ( 0.0000,  0.0000,  0.0000)
  56 H      4.342130    3.140529   19.957671    ( 0.0000,  0.0000,  0.0000)
  57 H      0.427008    5.817516   20.833082    ( 0.0000,  0.0000,  0.0000)
  58 H      6.688910    6.512480   20.949935    ( 0.0000,  0.0000,  0.0000)
  59 H      2.815574    8.677145   20.057077    ( 0.0000,  0.0000,  0.0000)
  60 H      4.004653    8.754863   19.022939    ( 0.0000,  0.0000,  0.0000)
  61 H      0.612075    7.857372   20.423267    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973105    8.481578   18.986692    ( 0.0000,  0.0000,  0.0000)
  63 H      4.668917    5.576966   20.234299    ( 0.0000,  0.0000,  0.0000)
  64 H      4.521365    7.120277   20.527625    ( 0.0000,  0.0000,  0.0000)
  65 O      7.483107    2.130494   19.996528    ( 0.0000,  0.0000,  0.0000)
  66 O      3.931274    3.900459   19.235162    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095320    8.676649   19.953994    ( 0.0000,  0.0000,  0.0000)
  68 O      4.851652    2.220974   20.917109    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.027583    6.671560   21.067072    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833911    8.702326   20.000684    ( 0.0000,  0.0000,  0.0000)
  71 O      1.311337    4.417935   19.932154    ( 0.0000,  0.0000,  0.0000)
  72 O      4.990696    6.291137   20.835902    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:25:17  -4.82   +inf  -266.483922    2             
iter:   2  15:26:20  -5.66  -3.75  -266.483015    2             
iter:   3  15:27:23  -6.33  -3.84  -266.482639    2             
iter:   4  15:28:26  -5.10  -4.18  -266.482693    2             
iter:   5  15:29:29  -6.24  -4.30  -266.482405    2             
iter:   6  15:30:32  -6.47  -4.57  -266.482387    2             
iter:   7  15:31:35  -7.25  -4.72  -266.482370    2             
iter:   8  15:32:38  -7.50  -4.87  -266.482371    2             

Converged after 8 iterations.

Dipole moment: (36.230296, 25.059957, -0.151601) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.854146
Potential:     +465.458081
External:        +0.000000
XC:            -121.760222
Entropy (-ST):   -0.550624
Local:          +10.949227
--------------------------
Free energy:   -266.757683
Extrapolated:  -266.482371

Fermi level: -2.44285

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.68919    0.23039
  0   295     -2.65178    0.22247
  0   296     -2.62247    0.21442
  0   297     -2.48068    0.14837

  1   294     -2.75303    0.23924
  1   295     -2.72221    0.23558
  1   296     -2.68305    0.22925
  1   297     -2.56137    0.19147



Forces in eV/Ang:
  0 Cu    0.00003    0.00207    0.04126
  1 Cu    0.00171   -0.00024    0.04659
  2 Cu   -0.00065   -0.00111    0.04054
  3 Cu    0.00267    0.00153    0.04463
  4 Cu    0.00342    0.00521   -0.00582
  5 Cu    0.00275    0.02464   -0.01414
  6 Cu   -0.00436   -0.00062   -0.01416
  7 Cu    0.00019    0.02086    0.00272
  8 Cu   -0.01490   -0.00865   -0.00882
  9 Cu   -0.00902   -0.00654   -0.01011
 10 Cu   -0.00338   -0.00445   -0.00579
 11 Cu    0.00270   -0.00382   -0.00046
 12 Cu   -0.01594   -0.01521    0.01010
 13 Cu    0.04598   -0.06780   -0.14552
 14 Cu   -0.01585    0.05596   -0.21305
 15 Cu    0.00108   -0.00984   -0.04192
 16 Cu   -0.00004    0.00171    0.04364
 17 Cu    0.00241    0.00055    0.03738
 18 Cu   -0.00004    0.00148    0.04119
 19 Cu    0.00079   -0.00016    0.04043
 20 Cu   -0.00416    0.00300   -0.01839
 21 Cu   -0.00323    0.01553   -0.00642
 22 Cu   -0.00794    0.01729   -0.02383
 23 Cu   -0.00083    0.02791   -0.03984
 24 Cu    0.00086    0.00080    0.00600
 25 Cu    0.00493    0.00098   -0.00137
 26 Cu   -0.00093   -0.00162    0.00733
 27 Cu    0.00064   -0.01240    0.01275
 28 Cu    0.00886   -0.01622    0.01589
 29 Cu   -0.00373   -0.00982    0.01103
 30 Cu    0.00223    0.00197    0.04455
 31 Cu   -0.00295   -0.00070    0.03989
 32 Cu   -0.00958    0.02908    0.02080
 33 Cu   -0.00424    0.00921   -0.03760
 34 Cu    0.02162   -0.01318   -0.02406
 35 Cu    0.00543    0.00033   -0.00122
 36 Cu    0.01589   -0.01019    0.02814
 37 Cu   -0.00160    0.00080    0.02229
 38 Cu    0.00189    0.00547    0.04136
 39 Cu   -0.00184   -0.00052    0.04370
 40 Cu   -0.00701    0.01654   -0.02968
 41 Cu    0.00520   -0.00171   -0.01591
 42 Cu    0.00782    0.01585   -0.02520
 43 Cu   -0.00491   -0.00007    0.00155
 44 Cu   -0.00044   -0.00025    0.00773
 45 Cu   -0.00127    0.00704    0.02690
 46 Cu   -0.00032    0.00079    0.01983
 47 Cu   -0.00289   -0.00456    0.01586
 48 H    -0.01936    0.01040   -0.00043
 49 H     0.03107    0.01283   -0.04735
 50 H    -0.01738    0.08768   -0.14851
 51 H    -0.08818   -0.06886   -0.22157
 52 H    -0.11709    0.25333    1.32061
 53 H     0.05455   -0.01403   -0.02805
 54 H     0.05168   -0.01568   -0.03188
 55 H    -0.07290    0.06709   -0.14690
 56 H     0.15081   -0.36006   -0.06099
 57 H    -0.01441    0.01300   -0.00527
 58 H    -0.01251   -0.02696   -0.00926
 59 H     0.01800   -0.00004   -0.00295
 60 H     0.00811   -0.00761   -0.00002
 61 H     0.02046    0.03036   -0.02125
 62 H     0.01206    0.01878   -0.00959
 63 H     0.06748    0.10885   -0.03320
 64 H    -0.00957    0.04518   -0.02132
 65 O    -0.01681   -0.01366    0.04418
 66 O    -0.07212   -0.33691   -0.38367
 67 O     0.00626    0.01141   -0.00253
 68 O    -0.07665    0.18666   -0.41786
 69 O     0.06225   -0.07930    0.01460
 70 O    -0.00012    0.04179    0.00920
 71 O     0.09983   -0.04460   -0.03982
 72 O    -0.04742   -0.02654    0.02254

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166662    1.503050   14.201579    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446143    3.720058   14.193573    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733706    1.502382   14.208049    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018448    3.718259   14.201247    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304268    4.476449   16.302018    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.996214    2.273731   16.379889    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728155    4.465009   16.303120    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.443676    2.255920   16.326499    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731351    5.940282   14.205438    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017586    8.175157   14.194570    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300914    5.945736   14.201461    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582832    8.178469   14.194510    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587410    6.708686   16.294399    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.292868    8.941654   16.303184    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.014709    6.708052   16.288288    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.287897    1.503371   14.213521    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583424    3.719999   14.191920    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152029    4.478611   16.277911    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580175    2.250494   16.293707    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162231    5.949592   14.191596    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446652    8.175101   14.189282    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727781    8.928149   16.284009    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441055    6.702231   16.289729    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.158224    8.931623   16.282076    ( 0.0000,  0.0000,  0.0000)
  48 H      0.285224    1.244317   20.079520    ( 0.0000,  0.0000,  0.0000)
  49 H      7.199315    2.119063   19.042203    ( 0.0000,  0.0000,  0.0000)
  50 H      5.850573    2.129957   20.803072    ( 0.0000,  0.0000,  0.0000)
  51 H      2.948975    4.065755   19.510333    ( 0.0000,  0.0000,  0.0000)
  52 H      3.983062    3.601401   18.160632    ( 0.0000,  0.0000,  0.0000)
  53 H      0.786075    3.552827   20.053490    ( 0.0000,  0.0000,  0.0000)
  54 H      0.994018    4.729366   19.041032    ( 0.0000,  0.0000,  0.0000)
  55 H      4.495398    1.292112   20.715838    ( 0.0000,  0.0000,  0.0000)
  56 H      4.344658    3.139331   19.957924    ( 0.0000,  0.0000,  0.0000)
  57 H      0.426791    5.816866   20.833175    ( 0.0000,  0.0000,  0.0000)
  58 H      6.688381    6.510209   20.949961    ( 0.0000,  0.0000,  0.0000)
  59 H      2.815916    8.676262   20.057248    ( 0.0000,  0.0000,  0.0000)
  60 H      4.004424    8.753817   19.022492    ( 0.0000,  0.0000,  0.0000)
  61 H      0.612105    7.856219   20.423518    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973020    8.480527   18.987052    ( 0.0000,  0.0000,  0.0000)
  63 H      4.669836    5.575539   20.234051    ( 0.0000,  0.0000,  0.0000)
  64 H      4.521578    7.118566   20.527665    ( 0.0000,  0.0000,  0.0000)
  65 O      7.484404    2.129761   19.997580    ( 0.0000,  0.0000,  0.0000)
  66 O      3.935412    3.900134   19.235827    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095228    8.675916   19.954387    ( 0.0000,  0.0000,  0.0000)
  68 O      4.852995    2.218301   20.918059    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.025226    6.668233   21.066429    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833217    8.701566   20.001010    ( 0.0000,  0.0000,  0.0000)
  71 O      1.312526    4.417435   19.932349    ( 0.0000,  0.0000,  0.0000)
  72 O      4.990514    6.289047   20.835733    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:34:39  -4.88   +inf  -266.480229    3             
iter:   2  15:35:42  -6.27  -3.95  -266.480002    2             
iter:   3  15:36:45  -6.22  -4.04  -266.479972    2             
iter:   4  15:37:49  -5.53  -3.97  -266.479940    3             
iter:   5  15:38:52  -6.36  -4.18  -266.479748    2             
iter:   6  15:39:55  -6.33  -4.42  -266.479712    2             
iter:   7  15:40:58  -6.53  -4.57  -266.479731    2             
iter:   8  15:42:01  -7.60  -4.71  -266.479743    2             

Converged after 8 iterations.

Dipole moment: (36.096526, 25.068311, -0.155043) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.915423
Potential:     +465.508442
External:        +0.000000
XC:            -121.750880
Entropy (-ST):   -0.550610
Local:          +10.953422
--------------------------
Free energy:   -266.755048
Extrapolated:  -266.479743

Fermi level: -2.44522

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.69175    0.23042
  0   295     -2.65406    0.22244
  0   296     -2.62472    0.21438
  0   297     -2.48298    0.14832

  1   294     -2.75546    0.23925
  1   295     -2.72459    0.23558
  1   296     -2.68539    0.22924
  1   297     -2.56378    0.19149



Forces in eV/Ang:
  0 Cu   -0.00005    0.00256    0.04216
  1 Cu    0.00195   -0.00143    0.04750
  2 Cu   -0.00086   -0.00099    0.04108
  3 Cu    0.00262   -0.00009    0.04637
  4 Cu    0.00353    0.00435   -0.00429
  5 Cu    0.00270    0.02480   -0.01398
  6 Cu   -0.00548   -0.00153   -0.01298
  7 Cu   -0.00006    0.02107    0.00322
  8 Cu   -0.01414   -0.00865   -0.00921
  9 Cu   -0.00952   -0.00621   -0.01030
 10 Cu   -0.00410   -0.00439   -0.00771
 11 Cu    0.00276   -0.00335   -0.00195
 12 Cu   -0.01387   -0.01391    0.01166
 13 Cu    0.04773   -0.06797   -0.14478
 14 Cu   -0.01709    0.05830   -0.21177
 15 Cu   -0.00024   -0.00880   -0.04040
 16 Cu    0.00079    0.00189    0.04498
 17 Cu    0.00234    0.00167    0.03739
 18 Cu   -0.00024    0.00135    0.04326
 19 Cu    0.00151    0.00124    0.04184
 20 Cu   -0.00392    0.00293   -0.01748
 21 Cu   -0.00307    0.01581   -0.00443
 22 Cu   -0.00888    0.01861   -0.02286
 23 Cu   -0.00099    0.02850   -0.03934
 24 Cu    0.00096   -0.00036    0.00543
 25 Cu    0.00488    0.00132   -0.00148
 26 Cu   -0.00058   -0.00225    0.00652
 27 Cu    0.00189   -0.01431    0.01318
 28 Cu    0.00740   -0.01709    0.01782
 29 Cu   -0.00537   -0.01050    0.01382
 30 Cu    0.00252    0.00186    0.04551
 31 Cu   -0.00310   -0.00220    0.04035
 32 Cu   -0.00945    0.02852    0.02130
 33 Cu   -0.00344    0.00804   -0.03640
 34 Cu    0.02172   -0.01309   -0.02542
 35 Cu    0.00597    0.00108   -0.00032
 36 Cu    0.01513   -0.00847    0.03085
 37 Cu   -0.00136    0.00230    0.02651
 38 Cu    0.00130    0.00568    0.04162
 39 Cu   -0.00250    0.00067    0.04438
 40 Cu   -0.00782    0.01734   -0.02876
 41 Cu    0.00562   -0.00130   -0.01483
 42 Cu    0.00847    0.01576   -0.02369
 43 Cu   -0.00463   -0.00035    0.00339
 44 Cu   -0.00084   -0.00096    0.00820
 45 Cu   -0.00179    0.00431    0.02783
 46 Cu    0.00008    0.00036    0.02260
 47 Cu   -0.00069   -0.00563    0.01706
 48 H    -0.00276   -0.01712    0.00440
 49 H     0.05621    0.01364    0.03589
 50 H    -0.01240    0.08717   -0.14785
 51 H    -0.08558   -0.06933   -0.22041
 52 H    -0.11507    0.25297    1.32618
 53 H     0.05507   -0.01416   -0.02651
 54 H     0.05522   -0.01850   -0.02296
 55 H    -0.07419    0.06673   -0.14679
 56 H     0.15184   -0.36213   -0.06008
 57 H     0.05417   -0.11367   -0.04056
 58 H     0.07495   -0.01604    0.00086
 59 H    -0.01600   -0.00066   -0.00021
 60 H     0.00146   -0.00948    0.03394
 61 H     0.02728    0.03250   -0.02372
 62 H     0.01248    0.01990   -0.00465
 63 H     0.05684    0.08331   -0.05545
 64 H    -0.00857    0.04187   -0.02049
 65 O    -0.06040    0.01449   -0.04963
 66 O    -0.07411   -0.33640   -0.39009
 67 O    -0.00119   -0.00001   -0.00688
 68 O    -0.07721    0.17973   -0.41049
 69 O    -0.11241    0.03748    0.04413
 70 O     0.04741    0.03730   -0.02536
 71 O     0.11067   -0.05268   -0.05942
 72 O    -0.02581    0.00873    0.04704

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166525    1.503001   14.201541    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446102    3.720078   14.193735    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733642    1.502404   14.208132    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018310    3.718250   14.201463    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304139    4.476506   16.302135    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.995918    2.273827   16.380347    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727846    4.464902   16.303769    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.443290    2.255771   16.326315    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731260    5.940154   14.205696    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017487    8.175075   14.194611    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300820    5.945686   14.201592    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582725    8.178436   14.194593    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587314    6.708586   16.294479    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.292655    8.941590   16.303169    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.014473    6.708006   16.288382    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.287738    1.503383   14.213626    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583291    3.720008   14.191992    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.151917    4.478637   16.278001    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580044    2.250466   16.293636    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162129    5.949574   14.191702    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446538    8.175049   14.189390    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727559    8.928031   16.284035    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440909    6.702066   16.289915    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.158083    8.931427   16.282159    ( 0.0000,  0.0000,  0.0000)
  48 H      0.286086    1.243424   20.079531    ( 0.0000,  0.0000,  0.0000)
  49 H      7.200539    2.118731   19.043380    ( 0.0000,  0.0000,  0.0000)
  50 H      5.852072    2.126837   20.804022    ( 0.0000,  0.0000,  0.0000)
  51 H      2.953758    4.065064   19.509961    ( 0.0000,  0.0000,  0.0000)
  52 H      3.988252    3.601754   18.160042    ( 0.0000,  0.0000,  0.0000)
  53 H      0.788462    3.551878   20.052905    ( 0.0000,  0.0000,  0.0000)
  54 H      0.996680    4.727981   19.040758    ( 0.0000,  0.0000,  0.0000)
  55 H      4.496499    1.289333   20.716179    ( 0.0000,  0.0000,  0.0000)
  56 H      4.347916    3.137494   19.958273    ( 0.0000,  0.0000,  0.0000)
  57 H      0.428373    5.812745   20.832340    ( 0.0000,  0.0000,  0.0000)
  58 H      6.689943    6.507818   20.950213    ( 0.0000,  0.0000,  0.0000)
  59 H      2.815454    8.675220   20.057564    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003879    8.752536   19.023433    ( 0.0000,  0.0000,  0.0000)
  61 H      0.612295    7.854933   20.423746    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972943    8.479332   18.987777    ( 0.0000,  0.0000,  0.0000)
  63 H      4.670960    5.573770   20.233713    ( 0.0000,  0.0000,  0.0000)
  64 H      4.521581    7.116911   20.527551    ( 0.0000,  0.0000,  0.0000)
  65 O      7.484903    2.129495   19.996348    ( 0.0000,  0.0000,  0.0000)
  66 O      3.940631    3.899692   19.236415    ( 0.0000,  0.0000,  0.0000)
  67 O      1.094839    8.674601   19.954538    ( 0.0000,  0.0000,  0.0000)
  68 O      4.854749    2.215098   20.919321    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.026719    6.667283   21.066467    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833693    8.700651   19.999836    ( 0.0000,  0.0000,  0.0000)
  71 O      1.314150    4.416500   19.931908    ( 0.0000,  0.0000,  0.0000)
  72 O      4.990908    6.286090   20.835828    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:44:01  -4.59   +inf  -266.478430    3             
iter:   2  15:45:04  -5.87  -3.75  -266.477842    3             
iter:   3  15:46:07  -5.96  -3.86  -266.477450    2             
iter:   4  15:47:11  -5.20  -3.88  -266.477482    3             
iter:   5  15:48:14  -6.24  -4.04  -266.477205    3             
iter:   6  15:49:17  -5.97  -4.24  -266.477059    2             
iter:   7  15:50:20  -5.96  -4.45  -266.477148    2             
iter:   8  15:51:23  -7.28  -4.54  -266.477096    2             
iter:   9  15:52:26  -6.76  -4.64  -266.477079    2             
iter:  10  15:53:30  -7.00  -4.70  -266.477055    2             
iter:  11  15:54:33  -8.04  -4.97  -266.477058    2             

Converged after 11 iterations.

Dipole moment: (36.224302, 25.076445, -0.155713) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.818124
Potential:     +465.429736
External:        +0.000000
XC:            -121.770143
Entropy (-ST):   -0.550624
Local:          +10.956785
--------------------------
Free energy:   -266.752370
Extrapolated:  -266.477058

Fermi level: -2.44572

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.69245    0.23045
  0   295     -2.65450    0.22243
  0   296     -2.62521    0.21438
  0   297     -2.48345    0.14831

  1   294     -2.75604    0.23926
  1   295     -2.72500    0.23557
  1   296     -2.68587    0.22924
  1   297     -2.56432    0.19151



Forces in eV/Ang:
  0 Cu    0.00000    0.00199    0.04279
  1 Cu    0.00183   -0.00059    0.04806
  2 Cu   -0.00074   -0.00131    0.04206
  3 Cu    0.00270    0.00103    0.04653
  4 Cu    0.00335    0.00519   -0.00427
  5 Cu    0.00276    0.02429   -0.01328
  6 Cu   -0.00503   -0.00079   -0.01288
  7 Cu   -0.00003    0.02065    0.00362
  8 Cu   -0.01416   -0.00870   -0.00971
  9 Cu   -0.00955   -0.00667   -0.01203
 10 Cu   -0.00400   -0.00478   -0.00740
 11 Cu    0.00257   -0.00361   -0.00236
 12 Cu   -0.01579   -0.01703    0.01106
 13 Cu    0.04812   -0.06877   -0.14622
 14 Cu   -0.01457    0.05569   -0.21466
 15 Cu    0.00062   -0.01048   -0.04073
 16 Cu    0.00015    0.00197    0.04536
 17 Cu    0.00238    0.00095    0.03871
 18 Cu   -0.00009    0.00172    0.04326
 19 Cu    0.00098    0.00030    0.04217
 20 Cu   -0.00409    0.00267   -0.01728
 21 Cu   -0.00345    0.01577   -0.00461
 22 Cu   -0.00831    0.01804   -0.02281
 23 Cu   -0.00116    0.02835   -0.04190
 24 Cu    0.00064    0.00057    0.00446
 25 Cu    0.00490    0.00144   -0.00344
 26 Cu   -0.00074   -0.00196    0.00518
 27 Cu    0.00004   -0.01209    0.01267
 28 Cu    0.00811   -0.01487    0.01750
 29 Cu   -0.00367   -0.00941    0.01207
 30 Cu    0.00236    0.00173    0.04621
 31 Cu   -0.00304   -0.00121    0.04119
 32 Cu   -0.00977    0.02854    0.02165
 33 Cu   -0.00392    0.00918   -0.03635
 34 Cu    0.02145   -0.01329   -0.02548
 35 Cu    0.00601    0.00065   -0.00210
 36 Cu    0.01401   -0.01151    0.02764
 37 Cu   -0.00260    0.00076    0.02421
 38 Cu    0.00179    0.00580    0.04268
 39 Cu   -0.00201   -0.00015    0.04528
 40 Cu   -0.00736    0.01662   -0.02846
 41 Cu    0.00509   -0.00206   -0.01447
 42 Cu    0.00807    0.01600   -0.02358
 43 Cu   -0.00459   -0.00017    0.00013
 44 Cu   -0.00048   -0.00065    0.00606
 45 Cu   -0.00074    0.00727    0.02569
 46 Cu    0.00003    0.00199    0.01978
 47 Cu   -0.00273   -0.00297    0.01602
 48 H    -0.01883    0.00704   -0.00040
 49 H     0.02627    0.01187   -0.05972
 50 H    -0.00635    0.08825   -0.14909
 51 H    -0.07427   -0.06962   -0.22071
 52 H    -0.11511    0.25200    1.32927
 53 H     0.04395   -0.02243   -0.02362
 54 H     0.04405   -0.00879   -0.04486
 55 H    -0.07298    0.06904   -0.14694
 56 H     0.15008   -0.35777   -0.06057
 57 H    -0.02491    0.03580   -0.00118
 58 H    -0.01795   -0.02681   -0.01035
 59 H     0.01885    0.00045   -0.00451
 60 H     0.01757   -0.00374   -0.05758
 61 H     0.02111    0.03046   -0.02171
 62 H     0.00922    0.01517   -0.03002
 63 H     0.04329    0.05785   -0.07727
 64 H     0.01681   -0.00256   -0.00398
 65 O    -0.01265   -0.01033    0.06321
 66 O    -0.08548   -0.34114   -0.38849
 67 O     0.01299    0.01458    0.02020
 68 O    -0.08798    0.17755   -0.41300
 69 O     0.08164   -0.11003    0.01079
 70 O    -0.00802    0.02995    0.08152
 71 O     0.12166   -0.04065   -0.02904
 72 O    -0.05291    0.07850    0.04822

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
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 |    .------------------.  
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 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166398    1.502924   14.201462    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446039    3.720084   14.193855    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733522    1.502426   14.208215    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018128    3.718253   14.201699    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.303922    4.476495   16.302306    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.995572    2.273957   16.380840    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727562    4.464751   16.304366    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.442829    2.255550   16.326074    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731136    5.940002   14.205919    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017360    8.174979   14.194624    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300724    5.945637   14.201701    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582624    8.178365   14.194638    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587150    6.708479   16.294576    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.292395    8.941564   16.303211    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.014223    6.707948   16.288519    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.287550    1.503390   14.213728    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583165    3.720037   14.192052    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.151746    4.478577   16.278100    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.579855    2.250426   16.293596    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162010    5.949549   14.191763    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446382    8.174983   14.189465    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727310    8.927950   16.284070    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440753    6.701897   16.290117    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157893    8.931255   16.282260    ( 0.0000,  0.0000,  0.0000)
  48 H      0.286808    1.242699   20.079489    ( 0.0000,  0.0000,  0.0000)
  49 H      7.201407    2.118279   19.043041    ( 0.0000,  0.0000,  0.0000)
  50 H      5.854249    2.123360   20.804883    ( 0.0000,  0.0000,  0.0000)
  51 H      2.960060    4.064055   19.509451    ( 0.0000,  0.0000,  0.0000)
  52 H      3.994521    3.601967   18.159165    ( 0.0000,  0.0000,  0.0000)
  53 H      0.791015    3.550538   20.052340    ( 0.0000,  0.0000,  0.0000)
  54 H      0.999552    4.726600   19.039863    ( 0.0000,  0.0000,  0.0000)
  55 H      4.497694    1.286263   20.716395    ( 0.0000,  0.0000,  0.0000)
  56 H      4.351993    3.135128   19.958782    ( 0.0000,  0.0000,  0.0000)
  57 H      0.428861    5.810601   20.831996    ( 0.0000,  0.0000,  0.0000)
  58 H      6.690173    6.504821   20.950268    ( 0.0000,  0.0000,  0.0000)
  59 H      2.815523    8.674026   20.057872    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003661    8.751214   19.022044    ( 0.0000,  0.0000,  0.0000)
  61 H      0.612432    7.853385   20.424028    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972739    8.477757   18.987857    ( 0.0000,  0.0000,  0.0000)
  63 H      4.671691    5.570325   20.232225    ( 0.0000,  0.0000,  0.0000)
  64 H      4.522477    7.113327   20.527997    ( 0.0000,  0.0000,  0.0000)
  65 O      7.486457    2.128752   19.997105    ( 0.0000,  0.0000,  0.0000)
  66 O      3.946601    3.898895   19.237131    ( 0.0000,  0.0000,  0.0000)
  67 O      1.094686    8.673201   19.955558    ( 0.0000,  0.0000,  0.0000)
  68 O      4.856507    2.211163   20.920722    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.024881    6.663125   21.065954    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833231    8.699234   20.001495    ( 0.0000,  0.0000,  0.0000)
  71 O      1.316734    4.415552   19.931996    ( 0.0000,  0.0000,  0.0000)
  72 O      4.990894    6.285372   20.836404    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:56:40  -4.55   +inf  -266.474865    3             
iter:   2  15:57:43  -5.36  -3.59  -266.474846    2             
iter:   3  15:58:46  -6.16  -3.65  -266.474053    2             
iter:   4  15:59:49  -5.50  -3.94  -266.474141    3             
iter:   5  16:00:52  -6.71  -4.03  -266.473976    2             
iter:   6  16:01:55  -6.17  -4.14  -266.473868    3             
iter:   7  16:02:58  -6.82  -4.47  -266.473864    2             
iter:   8  16:04:02  -7.01  -4.55  -266.473851    2             
iter:   9  16:05:05  -7.87  -4.71  -266.473868    2             

Converged after 9 iterations.

Dipole moment: (36.131438, 25.086006, -0.160820) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -621.029951
Potential:     +465.586989
External:        +0.000000
XC:            -121.703442
Entropy (-ST):   -0.550657
Local:          +10.947864
--------------------------
Free energy:   -266.749197
Extrapolated:  -266.473868

Fermi level: -2.44988

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.69683    0.23050
  0   295     -2.65861    0.22242
  0   296     -2.62929    0.21436
  0   297     -2.48761    0.14831

  1   294     -2.76032    0.23927
  1   295     -2.72915    0.23557
  1   296     -2.69004    0.22924
  1   297     -2.56843    0.19149



Forces in eV/Ang:
  0 Cu    0.00011    0.00182    0.04272
  1 Cu    0.00180    0.00025    0.04801
  2 Cu   -0.00070   -0.00156    0.04181
  3 Cu    0.00291    0.00179    0.04626
  4 Cu    0.00382    0.00540   -0.00406
  5 Cu    0.00331    0.02443   -0.01295
  6 Cu   -0.00573   -0.00060   -0.01243
  7 Cu   -0.00014    0.02098    0.00447
  8 Cu   -0.01455   -0.00898   -0.00821
  9 Cu   -0.00903   -0.00781   -0.01209
 10 Cu   -0.00279   -0.00566   -0.00641
 11 Cu    0.00300   -0.00501   -0.00278
 12 Cu   -0.01662   -0.01726    0.00901
 13 Cu    0.04776   -0.06939   -0.14906
 14 Cu   -0.01416    0.05409   -0.21413
 15 Cu    0.00267   -0.01004   -0.04139
 16 Cu   -0.00005    0.00218    0.04511
 17 Cu    0.00228    0.00020    0.03819
 18 Cu    0.00005    0.00192    0.04298
 19 Cu    0.00091   -0.00055    0.04194
 20 Cu   -0.00465    0.00243   -0.01723
 21 Cu   -0.00362    0.01546   -0.00471
 22 Cu   -0.00883    0.01774   -0.02358
 23 Cu   -0.00038    0.02911   -0.04232
 24 Cu    0.00068    0.00212    0.00557
 25 Cu    0.00400    0.00192   -0.00344
 26 Cu   -0.00177   -0.00036    0.00633
 27 Cu   -0.00043   -0.01067    0.01052
 28 Cu    0.00812   -0.01485    0.01485
 29 Cu   -0.00316   -0.00869    0.01019
 30 Cu    0.00221    0.00159    0.04618
 31 Cu   -0.00322   -0.00047    0.04093
 32 Cu   -0.01048    0.02875    0.02218
 33 Cu   -0.00396    0.00949   -0.03663
 34 Cu    0.02088   -0.01381   -0.02440
 35 Cu    0.00519   -0.00089   -0.00194
 36 Cu    0.01425   -0.01150    0.02686
 37 Cu   -0.00337   -0.00052    0.02243
 38 Cu    0.00187    0.00601    0.04211
 39 Cu   -0.00184   -0.00098    0.04484
 40 Cu   -0.00737    0.01640   -0.02873
 41 Cu    0.00537   -0.00247   -0.01416
 42 Cu    0.00856    0.01574   -0.02424
 43 Cu   -0.00428    0.00014    0.00026
 44 Cu    0.00073    0.00048    0.00669
 45 Cu    0.00035    0.00772    0.02615
 46 Cu    0.00016    0.00281    0.01832
 47 Cu   -0.00342   -0.00270    0.01397
 48 H    -0.00978   -0.00776    0.00315
 49 H     0.04135    0.01241   -0.01047
 50 H    -0.02267    0.08458   -0.14584
 51 H    -0.08409   -0.06813   -0.21484
 52 H    -0.11128    0.25255    1.33623
 53 H     0.05194   -0.01307   -0.02315
 54 H     0.05544   -0.01784   -0.01945
 55 H    -0.07572    0.05342   -0.14919
 56 H     0.15046   -0.35939   -0.05727
 57 H     0.01846   -0.04780   -0.02460
 58 H     0.03077   -0.02239   -0.00436
 59 H    -0.00075   -0.00044    0.00101
 60 H    -0.00312   -0.01048    0.06630
 61 H     0.02127    0.02289   -0.01737
 62 H     0.01423    0.02233    0.00961
 63 H     0.08624    0.15071    0.00195
 64 H    -0.03215    0.08229   -0.03513
 65 O    -0.04078    0.00579    0.00025
 66 O    -0.07547   -0.34760   -0.39841
 67 O     0.00644    0.00982   -0.02931
 68 O    -0.06743    0.19452   -0.41287
 69 O    -0.02921   -0.02411    0.03346
 70 O     0.03352    0.04219   -0.06919
 71 O     0.10982   -0.05200   -0.06435
 72 O    -0.03751   -0.11834   -0.00185

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
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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     1.166252    1.502789   14.201394    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445973    3.720014   14.193901    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733408    1.502390   14.208338    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017934    3.718195   14.201915    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.303549    4.476380   16.302409    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.995143    2.274149   16.381266    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727375    4.464443   16.304917    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.442354    2.255239   16.325659    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731019    5.939873   14.206065    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017207    8.174950   14.194656    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300575    5.945618   14.201791    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582476    8.178331   14.194690    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586866    6.708439   16.294534    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.292089    8.941593   16.303135    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013999    6.707920   16.288556    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.287301    1.503360   14.213892    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582992    3.720006   14.192110    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.151501    4.478411   16.278115    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.579545    2.250296   16.293454    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161887    5.949542   14.191768    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446238    8.174961   14.189520    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727093    8.927938   16.284086    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440594    6.701767   16.290195    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157589    8.931124   16.282218    ( 0.0000,  0.0000,  0.0000)
  48 H      0.287796    1.241445   20.079567    ( 0.0000,  0.0000,  0.0000)
  49 H      7.202633    2.117724   19.043350    ( 0.0000,  0.0000,  0.0000)
  50 H      5.856373    2.119253   20.805746    ( 0.0000,  0.0000,  0.0000)
  51 H      2.967628    4.062746   19.509202    ( 0.0000,  0.0000,  0.0000)
  52 H      4.002330    3.602113   18.157942    ( 0.0000,  0.0000,  0.0000)
  53 H      0.794172    3.549184   20.051815    ( 0.0000,  0.0000,  0.0000)
  54 H      1.003245    4.724776   19.039495    ( 0.0000,  0.0000,  0.0000)
  55 H      4.498903    1.282052   20.716316    ( 0.0000,  0.0000,  0.0000)
  56 H      4.357077    3.132146   19.959750    ( 0.0000,  0.0000,  0.0000)
  57 H      0.430131    5.806749   20.831088    ( 0.0000,  0.0000,  0.0000)
  58 H      6.691154    6.501292   20.950373    ( 0.0000,  0.0000,  0.0000)
  59 H      2.815261    8.672589   20.058450    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002780    8.749474   19.024217    ( 0.0000,  0.0000,  0.0000)
  61 H      0.612511    7.851117   20.424595    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972638    8.476077   18.989192    ( 0.0000,  0.0000,  0.0000)
  63 H      4.674193    5.569668   20.233493    ( 0.0000,  0.0000,  0.0000)
  64 H      4.521914    7.111846   20.527509    ( 0.0000,  0.0000,  0.0000)
  65 O      7.487840    2.128283   19.997012    ( 0.0000,  0.0000,  0.0000)
  66 O      3.953913    3.897498   19.237819    ( 0.0000,  0.0000,  0.0000)
  67 O      1.094494    8.671462   19.955102    ( 0.0000,  0.0000,  0.0000)
  68 O      4.859392    2.207268   20.922178    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.024516    6.659332   21.065893    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833768    8.697856   19.998765    ( 0.0000,  0.0000,  0.0000)
  71 O      1.319820    4.414079   19.930954    ( 0.0000,  0.0000,  0.0000)
  72 O      4.991181    6.277153   20.834957    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:10:23  -4.30   +inf  -266.474189    3             
iter:   2  16:11:26  -4.95  -3.34  -266.472092    3             
iter:   3  16:12:29  -5.66  -3.46  -266.470451    3             
iter:   4  16:13:32  -5.50  -3.72  -266.469779    3             
iter:   5  16:14:35  -5.68  -3.85  -266.469366    2             
iter:   6  16:15:38  -6.18  -3.93  -266.469294    2             
iter:   7  16:16:42  -5.95  -4.18  -266.469493    3             
iter:   8  16:17:45  -6.84  -4.26  -266.469468    2             
iter:   9  16:18:48  -6.50  -4.27  -266.469322    2             
iter:  10  16:19:51  -7.41  -4.62  -266.469354    2             

Converged after 10 iterations.

Dipole moment: (36.150569, 25.077945, -0.161349) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.808239
Potential:     +465.429359
External:        +0.000000
XC:            -121.778814
Entropy (-ST):   -0.550593
Local:          +10.963636
--------------------------
Free energy:   -266.744651
Extrapolated:  -266.469354

Fermi level: -2.44973

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.69684    0.23052
  0   295     -2.65822    0.22236
  0   296     -2.62902    0.21432
  0   297     -2.48737    0.14825

  1   294     -2.76028    0.23928
  1   295     -2.72907    0.23558
  1   296     -2.68986    0.22923
  1   297     -2.56834    0.19151



Forces in eV/Ang:
  0 Cu   -0.00005    0.00197    0.04372
  1 Cu    0.00186   -0.00056    0.04902
  2 Cu   -0.00075   -0.00138    0.04295
  3 Cu    0.00277    0.00102    0.04745
  4 Cu    0.00343    0.00509   -0.00247
  5 Cu    0.00298    0.02411   -0.01212
  6 Cu   -0.00547   -0.00082   -0.01077
  7 Cu   -0.00022    0.02066    0.00512
  8 Cu   -0.01474   -0.00809   -0.00922
  9 Cu   -0.00988   -0.00641   -0.01204
 10 Cu   -0.00333   -0.00532   -0.00762
 11 Cu    0.00317   -0.00373   -0.00376
 12 Cu   -0.01564   -0.01558    0.01497
 13 Cu    0.04824   -0.07085   -0.14300
 14 Cu   -0.01516    0.05712   -0.20804
 15 Cu    0.00275   -0.01053   -0.03418
 16 Cu    0.00007    0.00200    0.04645
 17 Cu    0.00238    0.00108    0.03968
 18 Cu   -0.00003    0.00178    0.04428
 19 Cu    0.00096    0.00027    0.04318
 20 Cu   -0.00433    0.00259   -0.01613
 21 Cu   -0.00362    0.01557   -0.00256
 22 Cu   -0.00862    0.01788   -0.02169
 23 Cu   -0.00108    0.02877   -0.04176
 24 Cu    0.00040    0.00075    0.00528
 25 Cu    0.00465    0.00113   -0.00357
 26 Cu   -0.00115   -0.00150    0.00522
 27 Cu    0.00014   -0.01155    0.01793
 28 Cu    0.00738   -0.01639    0.02194
 29 Cu   -0.00410   -0.00864    0.01634
 30 Cu    0.00242    0.00175    0.04715
 31 Cu   -0.00310   -0.00126    0.04219
 32 Cu   -0.01041    0.02844    0.02293
 33 Cu   -0.00411    0.00940   -0.03498
 34 Cu    0.02158   -0.01316   -0.02621
 35 Cu    0.00587    0.00023   -0.00213
 36 Cu    0.01383   -0.00940    0.03093
 37 Cu   -0.00303    0.00023    0.02907
 38 Cu    0.00182    0.00590    0.04361
 39 Cu   -0.00198   -0.00007    0.04630
 40 Cu   -0.00754    0.01666   -0.02745
 41 Cu    0.00492   -0.00239   -0.01280
 42 Cu    0.00808    0.01589   -0.02218
 43 Cu   -0.00422   -0.00060    0.00093
 44 Cu    0.00043   -0.00101    0.00656
 45 Cu   -0.00062    0.00584    0.02800
 46 Cu    0.00046    0.00319    0.02481
 47 Cu   -0.00166   -0.00405    0.02024
 48 H    -0.01842    0.00826    0.00015
 49 H     0.03789    0.01273   -0.02384
 50 H     0.00164    0.08095   -0.14796
 51 H    -0.08408   -0.06827   -0.21726
 52 H    -0.11222    0.25203    1.34973
 53 H     0.05195   -0.01082   -0.02469
 54 H     0.04487   -0.00783   -0.05115
 55 H    -0.05605    0.09199   -0.14128
 56 H     0.14952   -0.35429   -0.06198
 57 H     0.00608   -0.02848   -0.02115
 58 H     0.01056   -0.03295   -0.00812
 59 H     0.03207   -0.00056   -0.00776
 60 H     0.03168   -0.00014   -0.14091
 61 H     0.02881    0.03398   -0.02666
 62 H     0.00471    0.00743   -0.06209
 63 H    -0.02596   -0.10084   -0.21270
 64 H     0.07033   -0.10411    0.03045
 65 O    -0.02609   -0.01423    0.01748
 66 O    -0.07122   -0.36229   -0.41161
 67 O     0.01133    0.00835    0.06189
 68 O    -0.11602    0.14277   -0.41047
 69 O     0.00886   -0.03886    0.02869
 70 O    -0.03013    0.01596    0.18029
 71 O     0.12073   -0.06000   -0.02666
 72 O    -0.03368    0.34482    0.15526

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H HH      O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166052    1.502627   14.201261    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445852    3.719936   14.193859    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733276    1.502299   14.208422    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017754    3.718130   14.202034    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.303051    4.476241   16.302772    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.994675    2.274366   16.381990    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727295    4.464141   16.305729    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.441814    2.254756   16.325354    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730874    5.939765   14.206145    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017013    8.174925   14.194689    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300406    5.945593   14.201858    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582306    8.178279   14.194686    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586481    6.708419   16.294728    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291696    8.941593   16.303296    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013755    6.707936   16.288799    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.287031    1.503317   14.214022    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582795    3.719964   14.192168    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.151130    4.478250   16.278227    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.579108    2.250101   16.293541    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161756    5.949519   14.191753    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446088    8.174911   14.189539    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726863    8.927881   16.284142    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440447    6.701706   16.290455    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157239    8.930941   16.282330    ( 0.0000,  0.0000,  0.0000)
  48 H      0.288565    1.240534   20.079598    ( 0.0000,  0.0000,  0.0000)
  49 H      7.204077    2.117095   19.043566    ( 0.0000,  0.0000,  0.0000)
  50 H      5.859846    2.114276   20.806359    ( 0.0000,  0.0000,  0.0000)
  51 H      2.976341    4.061096   19.509216    ( 0.0000,  0.0000,  0.0000)
  52 H      4.011799    3.602363   18.157019    ( 0.0000,  0.0000,  0.0000)
  53 H      0.798019    3.547957   20.051219    ( 0.0000,  0.0000,  0.0000)
  54 H      1.007269    4.723015   19.037945    ( 0.0000,  0.0000,  0.0000)
  55 H      4.501256    1.278851   20.716296    ( 0.0000,  0.0000,  0.0000)
  56 H      4.363204    3.128842   19.960986    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431587    5.802009   20.829718    ( 0.0000,  0.0000,  0.0000)
  58 H      6.691848    6.496578   20.950317    ( 0.0000,  0.0000,  0.0000)
  59 H      2.816501    8.670863   20.058820    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003131    8.747837   19.018665    ( 0.0000,  0.0000,  0.0000)
  61 H      0.612945    7.848673   20.424951    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972121    8.473451   18.987912    ( 0.0000,  0.0000,  0.0000)
  63 H      4.672404    5.558051   20.225857    ( 0.0000,  0.0000,  0.0000)
  64 H      4.525509    7.102269   20.529666    ( 0.0000,  0.0000,  0.0000)
  65 O      7.489875    2.127014   19.996951    ( 0.0000,  0.0000,  0.0000)
  66 O      3.963076    3.894690   19.238044    ( 0.0000,  0.0000,  0.0000)
  67 O      1.094529    8.669274   19.958136    ( 0.0000,  0.0000,  0.0000)
  68 O      4.860723    2.200638   20.923616    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.023781    6.655227   21.066085    ( 0.0000,  0.0000,  0.0000)
  70 O      3.831854    8.695075   20.005212    ( 0.0000,  0.0000,  0.0000)
  71 O      1.323974    4.411607   19.930767    ( 0.0000,  0.0000,  0.0000)
  72 O      4.991989    6.286665   20.840066    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:25:12  -3.61   +inf  -266.501126    3             
iter:   2  16:26:15  -3.82  -2.84  -266.489370    3             
iter:   3  16:27:18  -4.64  -2.94  -266.460795    3             
iter:   4  16:28:21  -4.62  -3.40  -266.457268    3             
iter:   5  16:29:25  -4.99  -3.48  -266.456995    3             
iter:   6  16:30:28  -5.47  -3.52  -266.455646    2             
iter:   7  16:31:31  -5.32  -3.87  -266.455138    3             
iter:   8  16:32:34  -6.57  -3.93  -266.455129    2             
iter:   9  16:33:37  -5.80  -3.96  -266.455255    3             
iter:  10  16:34:40  -6.83  -4.28  -266.455119    2             
iter:  11  16:35:44  -6.71  -4.48  -266.455189    2             
iter:  12  16:36:47  -7.27  -4.48  -266.455134    2             
iter:  13  16:37:50  -7.09  -4.70  -266.455171    2             
iter:  14  16:38:53  -7.58  -4.70  -266.455147    2             

Converged after 14 iterations.

Dipole moment: (36.155775, 25.079169, -0.174369) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -621.620477
Potential:     +466.010563
External:        +0.000000
XC:            -121.526131
Entropy (-ST):   -0.550667
Local:          +10.956233
--------------------------
Free energy:   -266.730481
Extrapolated:  -266.455147

Fermi level: -2.46025

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.70779    0.23060
  0   295     -2.66883    0.22238
  0   296     -2.63937    0.21427
  0   297     -2.49793    0.14828

  1   294     -2.77096    0.23930
  1   295     -2.73957    0.23558
  1   296     -2.70044    0.22924
  1   297     -2.57867    0.19143



Forces in eV/Ang:
  0 Cu    0.00004    0.00208    0.04379
  1 Cu    0.00190   -0.00053    0.04911
  2 Cu   -0.00079   -0.00135    0.04297
  3 Cu    0.00288    0.00106    0.04753
  4 Cu    0.00350    0.00524   -0.00363
  5 Cu    0.00325    0.02398   -0.01343
  6 Cu   -0.00572   -0.00069   -0.01191
  7 Cu   -0.00040    0.02065    0.00398
  8 Cu   -0.01453   -0.00787   -0.00900
  9 Cu   -0.00937   -0.00530   -0.01069
 10 Cu   -0.00345   -0.00523   -0.00772
 11 Cu    0.00237   -0.00292   -0.00408
 12 Cu   -0.01640   -0.01564    0.01076
 13 Cu    0.04719   -0.06867   -0.14744
 14 Cu   -0.01690    0.05661   -0.21350
 15 Cu    0.00347   -0.00643   -0.03830
 16 Cu   -0.00004    0.00191    0.04668
 17 Cu    0.00228    0.00099    0.03976
 18 Cu    0.00008    0.00170    0.04448
 19 Cu    0.00100    0.00013    0.04339
 20 Cu   -0.00471    0.00229   -0.01703
 21 Cu   -0.00382    0.01553   -0.00328
 22 Cu   -0.00882    0.01783   -0.02243
 23 Cu   -0.00138    0.02876   -0.04013
 24 Cu    0.00002   -0.00055    0.00560
 25 Cu    0.00419    0.00118   -0.00306
 26 Cu   -0.00144   -0.00239    0.00562
 27 Cu    0.00131   -0.01296    0.01141
 28 Cu    0.00776   -0.01672    0.01610
 29 Cu   -0.00471   -0.01103    0.01041
 30 Cu    0.00239    0.00184    0.04719
 31 Cu   -0.00324   -0.00126    0.04221
 32 Cu   -0.01088    0.02843    0.02159
 33 Cu   -0.00430    0.00980   -0.03635
 34 Cu    0.02114   -0.01336   -0.02699
 35 Cu    0.00584    0.00110   -0.00267
 36 Cu    0.01582   -0.00906    0.02694
 37 Cu   -0.00245    0.00180    0.02515
 38 Cu    0.00183    0.00584    0.04374
 39 Cu   -0.00191   -0.00021    0.04652
 40 Cu   -0.00753    0.01633   -0.02842
 41 Cu    0.00490   -0.00274   -0.01342
 42 Cu    0.00817    0.01589   -0.02289
 43 Cu   -0.00369   -0.00060    0.00214
 44 Cu    0.00085   -0.00211    0.00733
 45 Cu   -0.00048    0.00582    0.02582
 46 Cu   -0.00059   -0.00004    0.01785
 47 Cu   -0.00256   -0.00483    0.01518
 48 H    -0.00317   -0.02228    0.00533
 49 H     0.03697    0.01047   -0.02406
 50 H    -0.07581    0.08403   -0.13647
 51 H    -0.07423   -0.07193   -0.22478
 52 H    -0.11338    0.24290    1.33628
 53 H     0.03645   -0.03540   -0.01877
 54 H     0.06196   -0.02552    0.00552
 55 H    -0.10520   -0.02166   -0.16183
 56 H     0.15013   -0.37677   -0.05379
 57 H    -0.01464    0.02167   -0.00499
 58 H     0.01096   -0.01079   -0.00286
 59 H    -0.07688   -0.00192    0.01666
 60 H    -0.04945   -0.02466    0.35466
 61 H     0.01991    0.02336   -0.01220
 62 H     0.02809    0.04516    0.11562
 63 H     0.29631    0.63219    0.41032
 64 H    -0.22878    0.43889   -0.16090
 65 O    -0.05121    0.01961    0.01692
 66 O    -0.09015   -0.33537   -0.38741
 67 O    -0.01774   -0.00466   -0.15025
 68 O     0.01765    0.27470   -0.38839
 69 O     0.03027   -0.10570    0.01138
 70 O     0.17169    0.07960   -0.39907
 71 O     0.11762   -0.01354   -0.09227
 72 O    -0.05429   -1.00578   -0.30545

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H HH      O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166033    1.502620   14.201239    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445843    3.719945   14.193852    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733271    1.502288   14.208405    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017750    3.718134   14.202001    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.303013    4.476228   16.302771    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.994682    2.274362   16.381913    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727289    4.464166   16.305587    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.441801    2.254759   16.325281    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730864    5.939785   14.206123    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017002    8.174910   14.194690    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300400    5.945592   14.201856    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582299    8.178265   14.194678    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586479    6.708395   16.294694    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291689    8.941574   16.303275    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013741    6.707914   16.288768    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.287036    1.503306   14.213988    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582793    3.719972   14.192159    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.151138    4.478250   16.278200    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.579092    2.250108   16.293540    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161759    5.949515   14.191762    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446092    8.174892   14.189539    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726862    8.927875   16.284137    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440437    6.701680   16.290410    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157219    8.930917   16.282302    ( 0.0000,  0.0000,  0.0000)
  48 H      0.288687    1.240251   20.079647    ( 0.0000,  0.0000,  0.0000)
  49 H      7.204137    2.117067   19.043543    ( 0.0000,  0.0000,  0.0000)
  50 H      5.859193    2.114212   20.806337    ( 0.0000,  0.0000,  0.0000)
  51 H      2.976647    4.060946   19.509065    ( 0.0000,  0.0000,  0.0000)
  52 H      4.012032    3.602478   18.157664    ( 0.0000,  0.0000,  0.0000)
  53 H      0.797996    3.547686   20.051255    ( 0.0000,  0.0000,  0.0000)
  54 H      1.007552    4.722824   19.038325    ( 0.0000,  0.0000,  0.0000)
  55 H      4.500876    1.277822   20.715972    ( 0.0000,  0.0000,  0.0000)
  56 H      4.363495    3.128331   19.961106    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431372    5.802417   20.829805    ( 0.0000,  0.0000,  0.0000)
  58 H      6.691794    6.496586   20.950339    ( 0.0000,  0.0000,  0.0000)
  59 H      2.815553    8.670792   20.059049    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002451    8.747569   19.022809    ( 0.0000,  0.0000,  0.0000)
  61 H      0.612924    7.848541   20.425060    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972314    8.473709   18.989420    ( 0.0000,  0.0000,  0.0000)
  63 H      4.675261    5.564280   20.231160    ( 0.0000,  0.0000,  0.0000)
  64 H      4.522923    7.106885   20.527999    ( 0.0000,  0.0000,  0.0000)
  65 O      7.489686    2.127254   19.996940    ( 0.0000,  0.0000,  0.0000)
  66 O      3.963085    3.894602   19.238092    ( 0.0000,  0.0000,  0.0000)
  67 O      1.094242    8.669041   19.956399    ( 0.0000,  0.0000,  0.0000)
  68 O      4.861918    2.201761   20.923596    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.023439    6.654363   21.065943    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833696    8.695564   20.000381    ( 0.0000,  0.0000,  0.0000)
  71 O      1.324216    4.411927   19.930172    ( 0.0000,  0.0000,  0.0000)
  72 O      4.991834    6.274803   20.836145    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:41:08  -4.01   +inf  -266.483180    3             
iter:   2  16:42:11  -4.51  -3.14  -266.478032    3             
iter:   3  16:43:14  -5.20  -3.24  -266.473183    3             
iter:   4  16:44:17  -4.97  -3.55  -266.470651    3             
iter:   5  16:45:20  -5.13  -3.61  -266.469364    3             
iter:   6  16:46:23  -5.65  -3.75  -266.469130    2             
iter:   7  16:47:26  -5.65  -4.05  -266.469370    3             
iter:   8  16:48:29  -7.02  -4.10  -266.469314    2             
iter:   9  16:49:33  -6.15  -4.17  -266.469068    3             
iter:  10  16:50:36  -7.18  -4.41  -266.469119    2             
iter:  11  16:51:39  -7.55  -4.68  -266.469119    2             

Converged after 11 iterations.

Dipole moment: (36.131060, 25.076070, -0.164324) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.998522
Potential:     +465.546693
External:        +0.000000
XC:            -121.711743
Entropy (-ST):   -0.550654
Local:          +10.969781
--------------------------
Free energy:   -266.744446
Extrapolated:  -266.469119

Fermi level: -2.45259

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.69998    0.23057
  0   295     -2.66119    0.22238
  0   296     -2.63187    0.21432
  0   297     -2.49029    0.14829

  1   294     -2.76319    0.23929
  1   295     -2.73186    0.23557
  1   296     -2.69273    0.22923
  1   297     -2.57108    0.19146



Forces in eV/Ang:
  0 Cu   -0.00029    0.00218    0.04267
  1 Cu    0.00196   -0.00140    0.04803
  2 Cu   -0.00082   -0.00120    0.04211
  3 Cu    0.00249    0.00013    0.04659
  4 Cu    0.00311    0.00434   -0.00327
  5 Cu    0.00251    0.02389   -0.01338
  6 Cu   -0.00502   -0.00157   -0.01121
  7 Cu   -0.00011    0.02054    0.00405
  8 Cu   -0.01557   -0.00748   -0.01145
  9 Cu   -0.01048   -0.00632   -0.01285
 10 Cu   -0.00359   -0.00459   -0.01068
 11 Cu    0.00345   -0.00385   -0.00578
 12 Cu   -0.01612   -0.01547    0.01317
 13 Cu    0.04780   -0.07027   -0.14577
 14 Cu   -0.01596    0.05786   -0.21261
 15 Cu    0.00358   -0.00847   -0.03771
 16 Cu    0.00031    0.00177    0.04560
 17 Cu    0.00256    0.00189    0.03882
 18 Cu   -0.00019    0.00152    0.04327
 19 Cu    0.00105    0.00101    0.04211
 20 Cu   -0.00403    0.00316   -0.01695
 21 Cu   -0.00348    0.01563   -0.00301
 22 Cu   -0.00847    0.01795   -0.02186
 23 Cu   -0.00147    0.02831   -0.04338
 24 Cu    0.00116    0.00052    0.00206
 25 Cu    0.00539    0.00063   -0.00543
 26 Cu   -0.00115   -0.00132    0.00248
 27 Cu    0.00075   -0.01313    0.01395
 28 Cu    0.00705   -0.01645    0.01810
 29 Cu   -0.00468   -0.01047    0.01474
 30 Cu    0.00275    0.00196    0.04626
 31 Cu   -0.00291   -0.00213    0.04144
 32 Cu   -0.01044    0.02832    0.02191
 33 Cu   -0.00460    0.00885   -0.03569
 34 Cu    0.02243   -0.01290   -0.02923
 35 Cu    0.00591    0.00009   -0.00390
 36 Cu    0.01462   -0.00922    0.02718
 37 Cu   -0.00276    0.00167    0.02446
 38 Cu    0.00174    0.00566    0.04274
 39 Cu   -0.00225    0.00071    0.04543
 40 Cu   -0.00786    0.01727   -0.02835
 41 Cu    0.00454   -0.00179   -0.01380
 42 Cu    0.00746    0.01597   -0.02267
 43 Cu   -0.00478   -0.00091   -0.00071
 44 Cu   -0.00055   -0.00107    0.00335
 45 Cu   -0.00086    0.00596    0.02747
 46 Cu    0.00004    0.00143    0.02264
 47 Cu   -0.00140   -0.00436    0.01588
 48 H    -0.01477    0.00088    0.00082
 49 H     0.03579    0.01221   -0.02983
 50 H    -0.01206    0.08307   -0.14503
 51 H    -0.07797   -0.07036   -0.22537
 52 H    -0.11562    0.24170    1.34174
 53 H     0.04863   -0.01338   -0.02427
 54 H     0.04860   -0.01317   -0.03388
 55 H    -0.06656    0.06990   -0.14440
 56 H     0.14860   -0.36215   -0.06268
 57 H     0.00821   -0.03030   -0.02094
 58 H     0.02319   -0.02630   -0.00525
 59 H     0.01956   -0.00055   -0.00124
 60 H     0.01343   -0.00532   -0.01969
 61 H     0.02581    0.02890   -0.02195
 62 H     0.01044    0.01722   -0.02001
 63 H     0.03479    0.03702   -0.09618
 64 H     0.03542   -0.03355    0.01008
 65 O    -0.03294   -0.00487    0.02447
 66 O    -0.07750   -0.34377   -0.38171
 67 O     0.01161    0.00956    0.01315
 68 O    -0.09539    0.16622   -0.39682
 69 O    -0.01126   -0.04243    0.02749
 70 O    -0.00135    0.02852    0.04776
 71 O     0.11798   -0.05214   -0.04380
 72 O    -0.05780    0.14010    0.06022

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H HH      O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
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 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166027    1.502621   14.201228    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445839    3.719945   14.193846    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733270    1.502288   14.208393    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017751    3.718133   14.201989    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.303007    4.476227   16.302777    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.994680    2.274365   16.381918    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727292    4.464168   16.305581    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.441797    2.254755   16.325269    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730861    5.939785   14.206114    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017002    8.174910   14.194680    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300401    5.945589   14.201849    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582298    8.178265   14.194667    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586477    6.708390   16.294692    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291684    8.941572   16.303274    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013738    6.707911   16.288771    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.287037    1.503306   14.213976    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582792    3.719971   14.192153    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.151135    4.478250   16.278191    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.579088    2.250109   16.293536    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161757    5.949513   14.191757    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446089    8.174890   14.189527    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726860    8.927873   16.284137    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440436    6.701677   16.290410    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157217    8.930912   16.282296    ( 0.0000,  0.0000,  0.0000)
  48 H      0.288686    1.240248   20.079646    ( 0.0000,  0.0000,  0.0000)
  49 H      7.204144    2.117064   19.043521    ( 0.0000,  0.0000,  0.0000)
  50 H      5.859220    2.114181   20.806324    ( 0.0000,  0.0000,  0.0000)
  51 H      2.976719    4.060922   19.509056    ( 0.0000,  0.0000,  0.0000)
  52 H      4.012102    3.602473   18.157669    ( 0.0000,  0.0000,  0.0000)
  53 H      0.798021    3.547684   20.051251    ( 0.0000,  0.0000,  0.0000)
  54 H      1.007580    4.722813   19.038311    ( 0.0000,  0.0000,  0.0000)
  55 H      4.500903    1.277823   20.715960    ( 0.0000,  0.0000,  0.0000)
  56 H      4.363546    3.128292   19.961117    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431385    5.802367   20.829782    ( 0.0000,  0.0000,  0.0000)
  58 H      6.691815    6.496545   20.950339    ( 0.0000,  0.0000,  0.0000)
  59 H      2.815595    8.670778   20.059054    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002462    8.747559   19.022759    ( 0.0000,  0.0000,  0.0000)
  61 H      0.612933    7.848519   20.425063    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972309    8.473690   18.989407    ( 0.0000,  0.0000,  0.0000)
  63 H      4.675216    5.564112   20.231036    ( 0.0000,  0.0000,  0.0000)
  64 H      4.523036    7.106675   20.528075    ( 0.0000,  0.0000,  0.0000)
  65 O      7.489698    2.127242   19.996960    ( 0.0000,  0.0000,  0.0000)
  66 O      3.963145    3.894595   19.238166    ( 0.0000,  0.0000,  0.0000)
  67 O      1.094254    8.669022   19.956437    ( 0.0000,  0.0000,  0.0000)
  68 O      4.861899    2.201704   20.923617    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.023476    6.654336   21.065951    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833654    8.695533   20.000466    ( 0.0000,  0.0000,  0.0000)
  71 O      1.324262    4.411900   19.930166    ( 0.0000,  0.0000,  0.0000)
  72 O      4.991793    6.275127   20.836211    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:53:19  -5.86   +inf  -266.469810    3             
iter:   2  16:54:22  -5.74  -3.87  -266.469398    2             
iter:   3  16:55:25  -6.65  -3.95  -266.469147    2             
iter:   4  16:56:29  -7.19  -4.70  -266.469152    2             
iter:   5  16:57:32  -7.45  -4.93  -266.469155    2             

Converged after 5 iterations.

Dipole moment: (36.133856, 25.076677, -0.164588) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -621.105875
Potential:     +465.650447
External:        +0.000000
XC:            -121.695020
Entropy (-ST):   -0.550663
Local:          +10.956624
--------------------------
Free energy:   -266.744487
Extrapolated:  -266.469155

Fermi level: -2.45294

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.70035    0.23058
  0   295     -2.66152    0.22238
  0   296     -2.63221    0.21432
  0   297     -2.49066    0.14830

  1   294     -2.76358    0.23929
  1   295     -2.73226    0.23558
  1   296     -2.69312    0.22924
  1   297     -2.57139    0.19144



Forces in eV/Ang:
  0 Cu   -0.00031    0.00213    0.04217
  1 Cu    0.00195   -0.00137    0.04753
  2 Cu   -0.00085   -0.00124    0.04156
  3 Cu    0.00246    0.00021    0.04606
  4 Cu    0.00311    0.00441   -0.00427
  5 Cu    0.00255    0.02381   -0.01433
  6 Cu   -0.00504   -0.00144   -0.01225
  7 Cu   -0.00019    0.02047    0.00315
  8 Cu   -0.01540   -0.00780   -0.00863
  9 Cu   -0.01021   -0.00612   -0.01007
 10 Cu   -0.00352   -0.00491   -0.00798
 11 Cu    0.00334   -0.00368   -0.00300
 12 Cu   -0.01518   -0.01673    0.01102
 13 Cu    0.04833   -0.06903   -0.14762
 14 Cu   -0.01695    0.05582   -0.21427
 15 Cu    0.00247   -0.00647   -0.03830
 16 Cu    0.00034    0.00183    0.04509
 17 Cu    0.00260    0.00187    0.03826
 18 Cu   -0.00023    0.00157    0.04277
 19 Cu    0.00107    0.00098    0.04157
 20 Cu   -0.00405    0.00305   -0.01782
 21 Cu   -0.00346    0.01571   -0.00390
 22 Cu   -0.00850    0.01802   -0.02290
 23 Cu   -0.00138    0.02853   -0.04076
 24 Cu    0.00096    0.00024    0.00467
 25 Cu    0.00522    0.00088   -0.00279
 26 Cu   -0.00118   -0.00160    0.00551
 27 Cu    0.00113   -0.01316    0.01128
 28 Cu    0.00906   -0.01538    0.01609
 29 Cu   -0.00347   -0.01126    0.01116
 30 Cu    0.00281    0.00191    0.04567
 31 Cu   -0.00285   -0.00211    0.04089
 32 Cu   -0.01044    0.02826    0.02086
 33 Cu   -0.00458    0.00894   -0.03684
 34 Cu    0.02223   -0.01310   -0.02631
 35 Cu    0.00580    0.00036   -0.00123
 36 Cu    0.01471   -0.01063    0.02632
 37 Cu   -0.00221    0.00194    0.02417
 38 Cu    0.00176    0.00572    0.04221
 39 Cu   -0.00230    0.00065    0.04488
 40 Cu   -0.00782    0.01717   -0.02928
 41 Cu    0.00452   -0.00185   -0.01457
 42 Cu    0.00747    0.01607   -0.02368
 43 Cu   -0.00470   -0.00063    0.00207
 44 Cu   -0.00029   -0.00124    0.00610
 45 Cu   -0.00078    0.00731    0.02562
 46 Cu   -0.00156   -0.00010    0.01871
 47 Cu   -0.00344   -0.00321    0.01477
 48 H    -0.01507    0.00135    0.00129
 49 H     0.03633    0.01198   -0.02754
 50 H    -0.01353    0.08291   -0.14462
 51 H    -0.07883   -0.06939   -0.22368
 52 H    -0.11532    0.24195    1.34156
 53 H     0.04837   -0.01373   -0.02360
 54 H     0.04889   -0.01311   -0.03296
 55 H    -0.06665    0.06888   -0.14445
 56 H     0.14894   -0.36164   -0.06118
 57 H     0.00679   -0.02888   -0.02061
 58 H     0.02315   -0.02764   -0.00552
 59 H     0.01578   -0.00107   -0.00201
 60 H     0.01154   -0.00592   -0.01427
 61 H     0.02581    0.02825   -0.02176
 62 H     0.01094    0.01714   -0.01746
 63 H     0.04009    0.05098   -0.08539
 64 H     0.02646   -0.01930    0.00384
 65 O    -0.03292   -0.00502    0.02390
 66 O    -0.07802   -0.34020   -0.38203
 67 O     0.01035    0.00752    0.00700
 68 O    -0.09300    0.16730   -0.39719
 69 O    -0.01151   -0.04356    0.02679
 70 O     0.00030    0.03106    0.03079
 71 O     0.11889   -0.05160   -0.04681
 72 O    -0.06128    0.10975    0.04629

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H HH      O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166017    1.502621   14.201214    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445832    3.719946   14.193842    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733267    1.502287   14.208379    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017754    3.718132   14.201973    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.302996    4.476221   16.302782    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.994676    2.274376   16.381921    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727296    4.464167   16.305565    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.441786    2.254753   16.325243    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730856    5.939785   14.206103    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017001    8.174907   14.194667    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300403    5.945586   14.201842    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582297    8.178263   14.194653    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586474    6.708380   16.294679    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291680    8.941571   16.303266    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013736    6.707903   16.288767    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.287040    1.503306   14.213962    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582790    3.719971   14.192151    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.151130    4.478247   16.278170    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.579081    2.250112   16.293526    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161754    5.949510   14.191753    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446084    8.174886   14.189512    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726857    8.927873   16.284131    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440430    6.701667   16.290398    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157209    8.930907   16.282279    ( 0.0000,  0.0000,  0.0000)
  48 H      0.288682    1.240243   20.079645    ( 0.0000,  0.0000,  0.0000)
  49 H      7.204158    2.117056   19.043484    ( 0.0000,  0.0000,  0.0000)
  50 H      5.859270    2.114119   20.806299    ( 0.0000,  0.0000,  0.0000)
  51 H      2.976860    4.060876   19.509044    ( 0.0000,  0.0000,  0.0000)
  52 H      4.012243    3.602465   18.157681    ( 0.0000,  0.0000,  0.0000)
  53 H      0.798070    3.547680   20.051245    ( 0.0000,  0.0000,  0.0000)
  54 H      1.007637    4.722790   19.038286    ( 0.0000,  0.0000,  0.0000)
  55 H      4.500956    1.277821   20.715936    ( 0.0000,  0.0000,  0.0000)
  56 H      4.363649    3.128217   19.961144    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431407    5.802273   20.829737    ( 0.0000,  0.0000,  0.0000)
  58 H      6.691857    6.496458   20.950337    ( 0.0000,  0.0000,  0.0000)
  59 H      2.815667    8.670747   20.059063    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002478    8.747537   19.022674    ( 0.0000,  0.0000,  0.0000)
  61 H      0.612951    7.848473   20.425068    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972302    8.473650   18.989387    ( 0.0000,  0.0000,  0.0000)
  63 H      4.675142    5.563820   20.230821    ( 0.0000,  0.0000,  0.0000)
  64 H      4.523235    7.106300   20.528207    ( 0.0000,  0.0000,  0.0000)
  65 O      7.489723    2.127217   19.996997    ( 0.0000,  0.0000,  0.0000)
  66 O      3.963264    3.894591   19.238312    ( 0.0000,  0.0000,  0.0000)
  67 O      1.094273    8.668978   19.956494    ( 0.0000,  0.0000,  0.0000)
  68 O      4.861867    2.201594   20.923658    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.023551    6.654279   21.065965    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833575    8.695479   20.000584    ( 0.0000,  0.0000,  0.0000)
  71 O      1.324359    4.411848   19.930145    ( 0.0000,  0.0000,  0.0000)
  72 O      4.991700    6.275681   20.836301    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:00:14  -6.19   +inf  -266.469384    2             
iter:   2  17:01:17  -6.37  -4.19  -266.469212    2             
iter:   3  17:02:20  -7.29  -4.20  -266.469172    2             
iter:   4  17:03:23  -6.84  -4.76  -266.469168    2             
iter:   5  17:04:26  -7.75  -4.96  -266.469169    2             

Converged after 5 iterations.

Dipole moment: (36.139793, 25.076081, -0.165115) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -621.115039
Potential:     +465.658080
External:        +0.000000
XC:            -121.693816
Entropy (-ST):   -0.550656
Local:          +10.956934
--------------------------
Free energy:   -266.744497
Extrapolated:  -266.469169

Fermi level: -2.45326

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.70068    0.23058
  0   295     -2.66183    0.22238
  0   296     -2.63252    0.21431
  0   297     -2.49097    0.14829

  1   294     -2.76391    0.23929
  1   295     -2.73258    0.23558
  1   296     -2.69343    0.22924
  1   297     -2.57172    0.19144



Forces in eV/Ang:
  0 Cu   -0.00031    0.00186    0.04258
  1 Cu    0.00179   -0.00088    0.04786
  2 Cu   -0.00069   -0.00151    0.04195
  3 Cu    0.00266    0.00074    0.04640
  4 Cu    0.00310    0.00505   -0.00395
  5 Cu    0.00273    0.02378   -0.01397
  6 Cu   -0.00524   -0.00079   -0.01193
  7 Cu   -0.00037    0.02044    0.00350
  8 Cu   -0.01528   -0.00749   -0.00916
  9 Cu   -0.01003   -0.00575   -0.01078
 10 Cu   -0.00351   -0.00455   -0.00833
 11 Cu    0.00323   -0.00325   -0.00345
 12 Cu   -0.01567   -0.01625    0.01201
 13 Cu    0.04805   -0.06877   -0.14651
 14 Cu   -0.01643    0.05625   -0.21270
 15 Cu    0.00308   -0.00657   -0.03765
 16 Cu    0.00014    0.00211    0.04548
 17 Cu    0.00255    0.00133    0.03868
 18 Cu   -0.00020    0.00184    0.04319
 19 Cu    0.00092    0.00046    0.04202
 20 Cu   -0.00425    0.00241   -0.01748
 21 Cu   -0.00364    0.01573   -0.00360
 22 Cu   -0.00851    0.01805   -0.02256
 23 Cu   -0.00127    0.02816   -0.04138
 24 Cu    0.00089   -0.00014    0.00428
 25 Cu    0.00509    0.00054   -0.00341
 26 Cu   -0.00120   -0.00203    0.00490
 27 Cu    0.00090   -0.01361    0.01205
 28 Cu    0.00833   -0.01571    0.01664
 29 Cu   -0.00390   -0.01160    0.01217
 30 Cu    0.00263    0.00163    0.04604
 31 Cu   -0.00289   -0.00158    0.04121
 32 Cu   -0.01042    0.02821    0.02128
 33 Cu   -0.00437    0.00957   -0.03648
 34 Cu    0.02208   -0.01277   -0.02675
 35 Cu    0.00573    0.00077   -0.00185
 36 Cu    0.01470   -0.01012    0.02703
 37 Cu   -0.00255    0.00232    0.02478
 38 Cu    0.00192    0.00599    0.04265
 39 Cu   -0.00212    0.00016    0.04533
 40 Cu   -0.00765    0.01657   -0.02890
 41 Cu    0.00453   -0.00248   -0.01429
 42 Cu    0.00766    0.01607   -0.02336
 43 Cu   -0.00464   -0.00093    0.00127
 44 Cu   -0.00021   -0.00160    0.00566
 45 Cu   -0.00076    0.00687    0.02635
 46 Cu   -0.00088   -0.00008    0.01977
 47 Cu   -0.00273   -0.00363    0.01527
 48 H    -0.01434    0.00007    0.00149
 49 H     0.03724    0.01206   -0.02464
 50 H    -0.01649    0.08299   -0.14415
 51 H    -0.08017   -0.06939   -0.22278
 52 H    -0.11498    0.24264    1.34264
 53 H     0.04835   -0.01416   -0.02364
 54 H     0.04939   -0.01355   -0.03204
 55 H    -0.06865    0.06445   -0.14535
 56 H     0.14867   -0.36223   -0.06023
 57 H     0.00517   -0.02575   -0.01969
 58 H     0.01941   -0.02751   -0.00577
 59 H     0.01164   -0.00103   -0.00152
 60 H     0.00976   -0.00637   -0.00465
 61 H     0.02571    0.02852   -0.02176
 62 H     0.01140    0.01778   -0.01398
 63 H     0.05106    0.07672   -0.06377
 64 H     0.01009    0.00953   -0.00682
 65 O    -0.03496   -0.00324    0.01953
 66 O    -0.07574   -0.34135   -0.38706
 67 O     0.00861    0.00737    0.00318
 68 O    -0.08764    0.17211   -0.39692
 69 O    -0.00515   -0.04774    0.02597
 70 O     0.00621    0.03409    0.02077
 71 O     0.11764   -0.05098   -0.04842
 72 O    -0.05485    0.05495    0.03630

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H HH      O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166002    1.502622   14.201195    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445822    3.719948   14.193837    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733263    1.502287   14.208359    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017756    3.718131   14.201951    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.302979    4.476213   16.302790    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.994670    2.274395   16.381929    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727301    4.464162   16.305546    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.441770    2.254752   16.325206    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730848    5.939784   14.206088    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017000    8.174902   14.194651    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300405    5.945579   14.201835    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582294    8.178259   14.194634    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586469    6.708364   16.294658    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291674    8.941571   16.303252    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013732    6.707888   16.288759    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.287043    1.503307   14.213943    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582786    3.719971   14.192148    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.151121    4.478242   16.278140    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.579070    2.250119   16.293512    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161751    5.949504   14.191750    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446076    8.174879   14.189492    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726853    8.927873   16.284122    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440420    6.701650   16.290378    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157195    8.930900   16.282254    ( 0.0000,  0.0000,  0.0000)
  48 H      0.288679    1.240232   20.079645    ( 0.0000,  0.0000,  0.0000)
  49 H      7.204184    2.117043   19.043442    ( 0.0000,  0.0000,  0.0000)
  50 H      5.859333    2.114026   20.806265    ( 0.0000,  0.0000,  0.0000)
  51 H      2.977066    4.060810   19.509033    ( 0.0000,  0.0000,  0.0000)
  52 H      4.012459    3.602453   18.157693    ( 0.0000,  0.0000,  0.0000)
  53 H      0.798143    3.547672   20.051237    ( 0.0000,  0.0000,  0.0000)
  54 H      1.007726    4.722754   19.038253    ( 0.0000,  0.0000,  0.0000)
  55 H      4.501030    1.277801   20.715897    ( 0.0000,  0.0000,  0.0000)
  56 H      4.363802    3.128105   19.961190    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431433    5.802145   20.829673    ( 0.0000,  0.0000,  0.0000)
  58 H      6.691907    6.496326   20.950333    ( 0.0000,  0.0000,  0.0000)
  59 H      2.815755    8.670701   20.059077    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002494    8.747500   19.022590    ( 0.0000,  0.0000,  0.0000)
  61 H      0.612978    7.848403   20.425076    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972294    8.473593   18.989374    ( 0.0000,  0.0000,  0.0000)
  63 H      4.675077    5.563489   20.230589    ( 0.0000,  0.0000,  0.0000)
  64 H      4.523464    7.105856   20.528361    ( 0.0000,  0.0000,  0.0000)
  65 O      7.489754    2.127186   19.997038    ( 0.0000,  0.0000,  0.0000)
  66 O      3.963453    3.894587   19.238515    ( 0.0000,  0.0000,  0.0000)
  67 O      1.094295    8.668908   19.956558    ( 0.0000,  0.0000,  0.0000)
  68 O      4.861843    2.201444   20.923722    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.023641    6.654175   21.065982    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833480    8.695411   20.000701    ( 0.0000,  0.0000,  0.0000)
  71 O      1.324502    4.411771   19.930104    ( 0.0000,  0.0000,  0.0000)
  72 O      4.991577    6.276277   20.836380    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:07:24  -6.11   +inf  -266.469186    2             
iter:   2  17:08:27  -6.83  -4.42  -266.469086    2             
iter:   3  17:09:30  -7.71  -4.38  -266.469080    2             

Converged after 3 iterations.

Dipole moment: (36.146911, 25.074432, -0.165004) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.937615
Potential:     +465.498706
External:        +0.000000
XC:            -121.712332
Entropy (-ST):   -0.550694
Local:          +10.957509
--------------------------
Free energy:   -266.744427
Extrapolated:  -266.469080

Fermi level: -2.45375

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.70124    0.23059
  0   295     -2.66236    0.22239
  0   296     -2.63305    0.21432
  0   297     -2.49152    0.14833

  1   294     -2.76447    0.23930
  1   295     -2.73303    0.23557
  1   296     -2.69395    0.22925
  1   297     -2.57221    0.19144



Forces in eV/Ang:
  0 Cu    0.00075    0.00284    0.03954
  1 Cu    0.00228   -0.00061    0.04484
  2 Cu   -0.00111   -0.00064    0.03838
  3 Cu    0.00323    0.00103    0.04303
  4 Cu    0.00424    0.00465   -0.00335
  5 Cu    0.00401    0.02437   -0.01284
  6 Cu   -0.00646   -0.00154   -0.01225
  7 Cu   -0.00036    0.02103    0.00430
  8 Cu   -0.01410   -0.00808   -0.00720
  9 Cu   -0.00911   -0.00633   -0.00988
 10 Cu   -0.00341   -0.00547   -0.00731
 11 Cu    0.00164   -0.00422   -0.00437
 12 Cu   -0.01510   -0.01611    0.00555
 13 Cu    0.04666   -0.07188   -0.15340
 14 Cu   -0.01911    0.05651   -0.22100
 15 Cu    0.00308   -0.00816   -0.04267
 16 Cu   -0.00040    0.00109    0.04204
 17 Cu    0.00164    0.00101    0.03515
 18 Cu    0.00074    0.00100    0.04021
 19 Cu    0.00123    0.00025    0.03904
 20 Cu   -0.00559    0.00303   -0.01666
 21 Cu   -0.00401    0.01520   -0.00329
 22 Cu   -0.00939    0.01743   -0.02252
 23 Cu   -0.00178    0.02915   -0.04057
 24 Cu   -0.00007    0.00084    0.00555
 25 Cu    0.00389    0.00188   -0.00326
 26 Cu   -0.00149   -0.00109    0.00672
 27 Cu    0.00239   -0.01094    0.00805
 28 Cu    0.00828   -0.01626    0.01251
 29 Cu   -0.00528   -0.00848    0.00689
 30 Cu    0.00200    0.00258    0.04296
 31 Cu   -0.00396   -0.00137    0.03744
 32 Cu   -0.01173    0.02886    0.02176
 33 Cu   -0.00432    0.00913   -0.03624
 34 Cu    0.02089   -0.01419   -0.02644
 35 Cu    0.00643   -0.00020   -0.00176
 36 Cu    0.01678   -0.00980    0.02185
 37 Cu   -0.00079   -0.00027    0.01942
 38 Cu    0.00153    0.00509    0.03889
 39 Cu   -0.00151   -0.00010    0.04202
 40 Cu   -0.00743    0.01693   -0.02781
 41 Cu    0.00563   -0.00202   -0.01275
 42 Cu    0.00892    0.01558   -0.02240
 43 Cu   -0.00291   -0.00017    0.00293
 44 Cu    0.00109   -0.00100    0.00809
 45 Cu   -0.00142    0.00636    0.02135
 46 Cu   -0.00092    0.00202    0.01533
 47 Cu   -0.00191   -0.00363    0.01146
 48 H    -0.01348   -0.00156    0.00249
 49 H     0.03849    0.01152   -0.02183
 50 H    -0.01954    0.08161   -0.14316
 51 H    -0.08240   -0.06926   -0.22055
 52 H    -0.11449    0.24287    1.34264
 53 H     0.04914   -0.01496   -0.02320
 54 H     0.05065   -0.01405   -0.03140
 55 H    -0.07051    0.05927   -0.14545
 56 H     0.14847   -0.36410   -0.05751
 57 H     0.00307   -0.02253   -0.01851
 58 H     0.01507   -0.02644   -0.00541
 59 H     0.00717   -0.00190    0.00026
 60 H     0.00774   -0.00770    0.00477
 61 H     0.02558    0.02852   -0.02107
 62 H     0.01188    0.01783   -0.01077
 63 H     0.06073    0.10550   -0.04255
 64 H    -0.00593    0.04070   -0.01553
 65 O    -0.03413   -0.00471    0.02111
 66 O    -0.07888   -0.33638   -0.37614
 67 O     0.00761    0.00518    0.00409
 68 O    -0.08690    0.17035   -0.39698
 69 O    -0.00647   -0.04942    0.02661
 70 O     0.00400    0.03466    0.02093
 71 O     0.12135   -0.05362   -0.04860
 72 O    -0.05599    0.05859    0.03608

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H HH      O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165987    1.502621   14.201179    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445813    3.719951   14.193836    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733258    1.502283   14.208340    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017754    3.718128   14.201921    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.302958    4.476201   16.302777    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.994656    2.274412   16.381916    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727299    4.464156   16.305494    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.441749    2.254747   16.325138    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730837    5.939786   14.206074    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016994    8.174898   14.194635    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300403    5.945575   14.201827    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582290    8.178255   14.194618    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586467    6.708351   16.294615    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291667    8.941568   16.303218    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013723    6.707879   16.288727    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.287042    1.503303   14.213922    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582784    3.719969   14.192147    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.151118    4.478236   16.278081    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.579062    2.250119   16.293476    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161752    5.949499   14.191752    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446072    8.174871   14.189475    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726845    8.927873   16.284092    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440407    6.701632   16.290333    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157179    8.930890   16.282208    ( 0.0000,  0.0000,  0.0000)
  48 H      0.288679    1.240208   20.079650    ( 0.0000,  0.0000,  0.0000)
  49 H      7.204225    2.117025   19.043406    ( 0.0000,  0.0000,  0.0000)
  50 H      5.859397    2.113897   20.806226    ( 0.0000,  0.0000,  0.0000)
  51 H      2.977328    4.060723   19.509032    ( 0.0000,  0.0000,  0.0000)
  52 H      4.012751    3.602441   18.157704    ( 0.0000,  0.0000,  0.0000)
  53 H      0.798242    3.547657   20.051229    ( 0.0000,  0.0000,  0.0000)
  54 H      1.007850    4.722704   19.038215    ( 0.0000,  0.0000,  0.0000)
  55 H      4.501116    1.277744   20.715844    ( 0.0000,  0.0000,  0.0000)
  56 H      4.364005    3.127952   19.961265    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431454    5.801994   20.829594    ( 0.0000,  0.0000,  0.0000)
  58 H      6.691949    6.496152   20.950328    ( 0.0000,  0.0000,  0.0000)
  59 H      2.815841    8.670635   20.059102    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002501    8.747446   19.022539    ( 0.0000,  0.0000,  0.0000)
  61 H      0.613013    7.848310   20.425089    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972285    8.473517   18.989379    ( 0.0000,  0.0000,  0.0000)
  63 H      4.675057    5.563227   20.230420    ( 0.0000,  0.0000,  0.0000)
  64 H      4.523663    7.105459   20.528501    ( 0.0000,  0.0000,  0.0000)
  65 O      7.489793    2.127142   19.997086    ( 0.0000,  0.0000,  0.0000)
  66 O      3.963703    3.894601   19.238810    ( 0.0000,  0.0000,  0.0000)
  67 O      1.094315    8.668804   19.956630    ( 0.0000,  0.0000,  0.0000)
  68 O      4.861831    2.201250   20.923808    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.023750    6.654018   21.066005    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833362    8.695333   20.000815    ( 0.0000,  0.0000,  0.0000)
  71 O      1.324704    4.411661   19.930041    ( 0.0000,  0.0000,  0.0000)
  72 O      4.991423    6.276919   20.836447    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:14:19  -5.12   +inf  -266.470596    2             
iter:   2  17:15:22  -5.55  -3.72  -266.469560    2             
iter:   3  17:16:25  -6.08  -3.92  -266.469103    2             
iter:   4  17:17:28  -6.00  -4.24  -266.468897    2             
iter:   5  17:18:31  -7.24  -4.75  -266.468880    2             
iter:   6  17:19:34  -7.97  -5.20  -266.468872    2             

Converged after 6 iterations.

Dipole moment: (36.155807, 25.074673, -0.165822) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.974656
Potential:     +465.533167
External:        +0.000000
XC:            -121.710545
Entropy (-ST):   -0.550670
Local:          +10.958497
--------------------------
Free energy:   -266.744208
Extrapolated:  -266.468872

Fermi level: -2.45376

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.70124    0.23059
  0   295     -2.66231    0.22237
  0   296     -2.63302    0.21431
  0   297     -2.49148    0.14830

  1   294     -2.76445    0.23929
  1   295     -2.73307    0.23558
  1   296     -2.69394    0.22924
  1   297     -2.57230    0.19148



Forces in eV/Ang:
  0 Cu   -0.00011    0.00200    0.04204
  1 Cu    0.00203   -0.00079    0.04739
  2 Cu   -0.00091   -0.00143    0.04126
  3 Cu    0.00261    0.00077    0.04580
  4 Cu    0.00337    0.00513   -0.00339
  5 Cu    0.00292    0.02388   -0.01354
  6 Cu   -0.00539   -0.00080   -0.01163
  7 Cu   -0.00020    0.02053    0.00400
  8 Cu   -0.01498   -0.00752   -0.00815
  9 Cu   -0.00977   -0.00570   -0.01029
 10 Cu   -0.00334   -0.00464   -0.00748
 11 Cu    0.00288   -0.00327   -0.00318
 12 Cu   -0.01535   -0.01610    0.00988
 13 Cu    0.04747   -0.06924   -0.14824
 14 Cu   -0.01717    0.05566   -0.21344
 15 Cu    0.00325   -0.00653   -0.03881
 16 Cu    0.00021    0.00199    0.04503
 17 Cu    0.00242    0.00128    0.03812
 18 Cu   -0.00004    0.00177    0.04279
 19 Cu    0.00111    0.00041    0.04161
 20 Cu   -0.00444    0.00236   -0.01694
 21 Cu   -0.00358    0.01570   -0.00306
 22 Cu   -0.00872    0.01794   -0.02213
 23 Cu   -0.00124    0.02820   -0.04072
 24 Cu    0.00084   -0.00012    0.00518
 25 Cu    0.00481    0.00080   -0.00298
 26 Cu   -0.00144   -0.00206    0.00589
 27 Cu    0.00124   -0.01300    0.01026
 28 Cu    0.00845   -0.01587    0.01471
 29 Cu   -0.00409   -0.01092    0.00977
 30 Cu    0.00267    0.00177    0.04556
 31 Cu   -0.00310   -0.00154    0.04057
 32 Cu   -0.01081    0.02831    0.02153
 33 Cu   -0.00453    0.00969   -0.03612
 34 Cu    0.02167   -0.01306   -0.02605
 35 Cu    0.00581    0.00080   -0.00154
 36 Cu    0.01520   -0.00999    0.02541
 37 Cu   -0.00208    0.00171    0.02299
 38 Cu    0.00170    0.00590    0.04203
 39 Cu   -0.00216    0.00008    0.04477
 40 Cu   -0.00777    0.01639   -0.02845
 41 Cu    0.00484   -0.00259   -0.01359
 42 Cu    0.00781    0.01599   -0.02273
 43 Cu   -0.00439   -0.00085    0.00194
 44 Cu    0.00011   -0.00163    0.00684
 45 Cu   -0.00083    0.00672    0.02428
 46 Cu   -0.00098    0.00030    0.01784
 47 Cu   -0.00269   -0.00365    0.01374
 48 H    -0.01287   -0.00263    0.00222
 49 H     0.03925    0.01207   -0.01840
 50 H    -0.02254    0.08289   -0.14272
 51 H    -0.08419   -0.06891   -0.21926
 52 H    -0.11411    0.24476    1.34591
 53 H     0.04855   -0.01538   -0.02351
 54 H     0.05068   -0.01438   -0.03051
 55 H    -0.07288    0.05466   -0.14690
 56 H     0.14789   -0.36332   -0.05665
 57 H     0.00183   -0.01983   -0.01778
 58 H     0.01052   -0.02756   -0.00636
 59 H     0.00045   -0.00116   -0.00076
 60 H     0.00613   -0.00739    0.01298
 61 H     0.02520    0.02877   -0.02166
 62 H     0.01220    0.01862   -0.00787
 63 H     0.07264    0.12874   -0.02024
 64 H    -0.02797    0.07510   -0.03200
 65 O    -0.03866   -0.00101    0.01217
 66 O    -0.07115   -0.34094   -0.39370
 67 O     0.00582    0.00589   -0.00425
 68 O    -0.07508    0.18121   -0.39521
 69 O     0.00821   -0.05593    0.02457
 70 O     0.02179    0.03945   -0.00238
 71 O     0.11650   -0.04940   -0.05052
 72 O    -0.03756   -0.07290    0.01619

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H HH      O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165969    1.502621   14.201162    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445803    3.719956   14.193837    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733253    1.502280   14.208319    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017750    3.718126   14.201887    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.302933    4.476187   16.302763    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.994638    2.274437   16.381905    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727298    4.464144   16.305442    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.441723    2.254744   16.325057    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730823    5.939787   14.206058    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016987    8.174890   14.194619    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300400    5.945568   14.201819    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582283    8.178248   14.194601    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586465    6.708333   16.294560    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291658    8.941566   16.303173    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013712    6.707865   16.288686    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.287040    1.503301   14.213899    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582779    3.719969   14.192146    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.151113    4.478229   16.278010    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.579052    2.250122   16.293432    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161753    5.949491   14.191756    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446067    8.174859   14.189457    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726835    8.927873   16.284054    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440391    6.701609   16.290276    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157158    8.930878   16.282150    ( 0.0000,  0.0000,  0.0000)
  48 H      0.288685    1.240169   20.079658    ( 0.0000,  0.0000,  0.0000)
  49 H      7.204282    2.117002   19.043390    ( 0.0000,  0.0000,  0.0000)
  50 H      5.859451    2.113739   20.806184    ( 0.0000,  0.0000,  0.0000)
  51 H      2.977635    4.060620   19.509048    ( 0.0000,  0.0000,  0.0000)
  52 H      4.013120    3.602434   18.157714    ( 0.0000,  0.0000,  0.0000)
  53 H      0.798365    3.547634   20.051219    ( 0.0000,  0.0000,  0.0000)
  54 H      1.008007    4.722638   19.038175    ( 0.0000,  0.0000,  0.0000)
  55 H      4.501207    1.277636   20.715773    ( 0.0000,  0.0000,  0.0000)
  56 H      4.364250    3.127769   19.961369    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431467    5.801832   20.829504    ( 0.0000,  0.0000,  0.0000)
  58 H      6.691964    6.495935   20.950319    ( 0.0000,  0.0000,  0.0000)
  59 H      2.815901    8.670555   20.059134    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002494    8.747375   19.022553    ( 0.0000,  0.0000,  0.0000)
  61 H      0.613053    7.848195   20.425106    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972278    8.473428   18.989413    ( 0.0000,  0.0000,  0.0000)
  63 H      4.675124    5.563116   20.230396    ( 0.0000,  0.0000,  0.0000)
  64 H      4.523749    7.105239   20.528567    ( 0.0000,  0.0000,  0.0000)
  65 O      7.489825    2.127101   19.997107    ( 0.0000,  0.0000,  0.0000)
  66 O      3.964043    3.894616   19.239125    ( 0.0000,  0.0000,  0.0000)
  67 O      1.094327    8.668668   19.956678    ( 0.0000,  0.0000,  0.0000)
  68 O      4.861876    2.201054   20.923925    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.023819    6.653786   21.066025    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833292    8.695260   20.000835    ( 0.0000,  0.0000,  0.0000)
  71 O      1.324944    4.411534   19.929950    ( 0.0000,  0.0000,  0.0000)
  72 O      4.991310    6.277097   20.836425    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:21:14  -6.34   +inf  -266.468769    3             
iter:   2  17:22:18  -6.67  -4.38  -266.468799    2             
iter:   3  17:23:21  -7.67  -4.34  -266.468727    2             

Converged after 3 iterations.

Dipole moment: (36.161765, 25.073727, -0.168250) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -621.226363
Potential:     +465.762113
External:        +0.000000
XC:            -121.689667
Entropy (-ST):   -0.550617
Local:          +10.960498
--------------------------
Free energy:   -266.744036
Extrapolated:  -266.468727

Fermi level: -2.45553

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.70297    0.23058
  0   295     -2.66395    0.22234
  0   296     -2.63470    0.21428
  0   297     -2.49318    0.14826

  1   294     -2.76622    0.23929
  1   295     -2.73490    0.23558
  1   296     -2.69569    0.22924
  1   297     -2.57393    0.19142



Forces in eV/Ang:
  0 Cu   -0.00008    0.00242    0.04337
  1 Cu    0.00145   -0.00109    0.04853
  2 Cu   -0.00038   -0.00092    0.04291
  3 Cu    0.00323    0.00052    0.04726
  4 Cu    0.00304    0.00413   -0.00411
  5 Cu    0.00304    0.02401   -0.01352
  6 Cu   -0.00557   -0.00172   -0.01208
  7 Cu   -0.00084    0.02072    0.00349
  8 Cu   -0.01453   -0.00816   -0.00877
  9 Cu   -0.00975   -0.00689   -0.01111
 10 Cu   -0.00387   -0.00524   -0.00788
 11 Cu    0.00294   -0.00412   -0.00284
 12 Cu   -0.01552   -0.01593    0.01457
 13 Cu    0.04820   -0.07022   -0.14476
 14 Cu   -0.01629    0.05648   -0.21027
 15 Cu    0.00333   -0.00779   -0.03530
 16 Cu   -0.00046    0.00154    0.04584
 17 Cu    0.00229    0.00165    0.03925
 18 Cu    0.00005    0.00125    0.04370
 19 Cu    0.00061    0.00066    0.04247
 20 Cu   -0.00466    0.00338   -0.01752
 21 Cu   -0.00409    0.01545   -0.00409
 22 Cu   -0.00851    0.01770   -0.02255
 23 Cu   -0.00122    0.02863   -0.04064
 24 Cu    0.00027    0.00075    0.00505
 25 Cu    0.00473    0.00092   -0.00275
 26 Cu   -0.00071   -0.00099    0.00554
 27 Cu    0.00055   -0.01252    0.01615
 28 Cu    0.00796   -0.01586    0.02027
 29 Cu   -0.00414   -0.01032    0.01650
 30 Cu    0.00209    0.00215    0.04671
 31 Cu   -0.00313   -0.00180    0.04182
 32 Cu   -0.01032    0.02848    0.02171
 33 Cu   -0.00402    0.00856   -0.03632
 34 Cu    0.02187   -0.01313   -0.02621
 35 Cu    0.00583   -0.00027   -0.00158
 36 Cu    0.01445   -0.01012    0.03045
 37 Cu   -0.00252    0.00139    0.02751
 38 Cu    0.00228    0.00545    0.04309
 39 Cu   -0.00153    0.00039    0.04599
 40 Cu   -0.00718    0.01751   -0.02840
 41 Cu    0.00444   -0.00152   -0.01431
 42 Cu    0.00809    0.01580   -0.02345
 43 Cu   -0.00425   -0.00020    0.00155
 44 Cu    0.00002   -0.00031    0.00662
 45 Cu   -0.00091    0.00645    0.02995
 46 Cu   -0.00012    0.00140    0.02358
 47 Cu   -0.00196   -0.00358    0.01860
 48 H    -0.01269   -0.00332    0.00294
 49 H     0.03992    0.01184   -0.01690
 50 H    -0.02311    0.08167   -0.14186
 51 H    -0.08508   -0.06851   -0.21637
 52 H    -0.11281    0.24608    1.34895
 53 H     0.04952   -0.01601   -0.02326
 54 H     0.05193   -0.01486   -0.03027
 55 H    -0.07343    0.05147   -0.14673
 56 H     0.14799   -0.36390   -0.05364
 57 H     0.00100   -0.01961   -0.01734
 58 H     0.00788   -0.02814   -0.00613
 59 H    -0.00261   -0.00212    0.00003
 60 H     0.00566   -0.00844    0.01508
 61 H     0.02522    0.02840   -0.02129
 62 H     0.01237    0.01791   -0.00651
 63 H     0.07484    0.13559   -0.01479
 64 H    -0.03586    0.08788   -0.03692
 65 O    -0.03840   -0.00162    0.01049
 66 O    -0.07280   -0.33707   -0.39286
 67 O     0.00618    0.00267   -0.00531
 68 O    -0.07212    0.18043   -0.39533
 69 O     0.00868   -0.05918    0.02530
 70 O     0.02421    0.03629   -0.00429
 71 O     0.12207   -0.05314   -0.05402
 72 O    -0.03463   -0.08878    0.01442

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H HH      O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165949    1.502620   14.201142    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445791    3.719958   14.193836    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733245    1.502275   14.208297    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017747    3.718122   14.201850    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.302902    4.476172   16.302765    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.994619    2.274467   16.381911    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727302    4.464129   16.305406    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.441692    2.254736   16.324977    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730809    5.939787   14.206043    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016978    8.174883   14.194601    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300397    5.945560   14.201812    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582278    8.178243   14.194581    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586459    6.708312   16.294516    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291646    8.941563   16.303140    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013700    6.707850   16.288661    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.287038    1.503298   14.213875    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582773    3.719967   14.192147    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.151104    4.478220   16.277947    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.579037    2.250124   16.293399    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161753    5.949484   14.191759    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446060    8.174849   14.189438    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726824    8.927871   16.284029    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440374    6.701584   16.290229    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157135    8.930865   16.282100    ( 0.0000,  0.0000,  0.0000)
  48 H      0.288698    1.240111   20.079672    ( 0.0000,  0.0000,  0.0000)
  49 H      7.204358    2.116975   19.043398    ( 0.0000,  0.0000,  0.0000)
  50 H      5.859496    2.113549   20.806145    ( 0.0000,  0.0000,  0.0000)
  51 H      2.977983    4.060503   19.509092    ( 0.0000,  0.0000,  0.0000)
  52 H      4.013567    3.602438   18.157728    ( 0.0000,  0.0000,  0.0000)
  53 H      0.798512    3.547601   20.051210    ( 0.0000,  0.0000,  0.0000)
  54 H      1.008201    4.722556   19.038135    ( 0.0000,  0.0000,  0.0000)
  55 H      4.501299    1.277467   20.715686    ( 0.0000,  0.0000,  0.0000)
  56 H      4.364536    3.127557   19.961513    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431470    5.801661   20.829406    ( 0.0000,  0.0000,  0.0000)
  58 H      6.691946    6.495675   20.950308    ( 0.0000,  0.0000,  0.0000)
  59 H      2.815922    8.670456   20.059175    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002471    8.747285   19.022635    ( 0.0000,  0.0000,  0.0000)
  61 H      0.613099    7.848058   20.425127    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972273    8.473322   18.989478    ( 0.0000,  0.0000,  0.0000)
  63 H      4.675280    5.563172   20.230528    ( 0.0000,  0.0000,  0.0000)
  64 H      4.523699    7.105232   20.528543    ( 0.0000,  0.0000,  0.0000)
  65 O      7.489851    2.127058   19.997096    ( 0.0000,  0.0000,  0.0000)
  66 O      3.964463    3.894646   19.239459    ( 0.0000,  0.0000,  0.0000)
  67 O      1.094332    8.668490   19.956701    ( 0.0000,  0.0000,  0.0000)
  68 O      4.861989    2.200852   20.924071    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.023849    6.653469   21.066044    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833277    8.695181   20.000760    ( 0.0000,  0.0000,  0.0000)
  71 O      1.325243    4.411376   19.929818    ( 0.0000,  0.0000,  0.0000)
  72 O      4.991251    6.276773   20.836312    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:28:11  -5.37   +inf  -266.469501    3             
iter:   2  17:29:13  -5.58  -3.73  -266.469320    2             
iter:   3  17:30:16  -6.18  -3.91  -266.468626    2             
iter:   4  17:31:19  -6.22  -4.33  -266.468577    2             
iter:   5  17:32:22  -7.34  -4.80  -266.468601    2             
iter:   6  17:33:25  -8.07  -4.99  -266.468604    2             

Converged after 6 iterations.

Dipole moment: (36.165544, 25.072899, -0.166901) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -621.118619
Potential:     +465.670238
External:        +0.000000
XC:            -121.704718
Entropy (-ST):   -0.550638
Local:          +10.959813
--------------------------
Free energy:   -266.743923
Extrapolated:  -266.468604

Fermi level: -2.45469

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.70216    0.23059
  0   295     -2.66314    0.22235
  0   296     -2.63387    0.21429
  0   297     -2.49233    0.14825

  1   294     -2.76538    0.23929
  1   295     -2.73405    0.23558
  1   296     -2.69484    0.22924
  1   297     -2.57309    0.19142



Forces in eV/Ang:
  0 Cu    0.00000    0.00172    0.04213
  1 Cu    0.00199   -0.00036    0.04744
  2 Cu   -0.00091   -0.00167    0.04147
  3 Cu    0.00277    0.00125    0.04604
  4 Cu    0.00313    0.00565   -0.00396
  5 Cu    0.00281    0.02390   -0.01376
  6 Cu   -0.00524   -0.00022   -0.01213
  7 Cu   -0.00031    0.02050    0.00341
  8 Cu   -0.01477   -0.00749   -0.00855
  9 Cu   -0.00975   -0.00551   -0.01114
 10 Cu   -0.00352   -0.00452   -0.00759
 11 Cu    0.00303   -0.00286   -0.00313
 12 Cu   -0.01520   -0.01558    0.01188
 13 Cu    0.04744   -0.06910   -0.14544
 14 Cu   -0.01684    0.05563   -0.20887
 15 Cu    0.00346   -0.00659   -0.03605
 16 Cu    0.00004    0.00224    0.04514
 17 Cu    0.00227    0.00086    0.03832
 18 Cu    0.00008    0.00202    0.04291
 19 Cu    0.00111   -0.00006    0.04171
 20 Cu   -0.00437    0.00181   -0.01755
 21 Cu   -0.00359    0.01572   -0.00378
 22 Cu   -0.00863    0.01792   -0.02245
 23 Cu   -0.00105    0.02789   -0.04088
 24 Cu    0.00072   -0.00049    0.00513
 25 Cu    0.00490    0.00044   -0.00322
 26 Cu   -0.00116   -0.00243    0.00561
 27 Cu    0.00094   -0.01314    0.01282
 28 Cu    0.00833   -0.01620    0.01711
 29 Cu   -0.00406   -0.01103    0.01239
 30 Cu    0.00255    0.00147    0.04555
 31 Cu   -0.00321   -0.00108    0.04071
 32 Cu   -0.01064    0.02827    0.02125
 33 Cu   -0.00445    0.01024   -0.03635
 34 Cu    0.02169   -0.01267   -0.02603
 35 Cu    0.00567    0.00118   -0.00205
 36 Cu    0.01478   -0.00967    0.02804
 37 Cu   -0.00224    0.00184    0.02530
 38 Cu    0.00174    0.00619    0.04231
 39 Cu   -0.00201   -0.00037    0.04503
 40 Cu   -0.00776    0.01587   -0.02870
 41 Cu    0.00472   -0.00307   -0.01420
 42 Cu    0.00771    0.01593   -0.02319
 43 Cu   -0.00465   -0.00090    0.00115
 44 Cu   -0.00005   -0.00169    0.00673
 45 Cu   -0.00102    0.00631    0.02641
 46 Cu   -0.00068    0.00047    0.02034
 47 Cu   -0.00232   -0.00398    0.01615
 48 H    -0.01303   -0.00260    0.00231
 49 H     0.03934    0.01215   -0.01828
 50 H    -0.02130    0.08267   -0.14176
 51 H    -0.08502   -0.06874   -0.21661
 52 H    -0.11329    0.24776    1.35281
 53 H     0.04907   -0.01604   -0.02388
 54 H     0.05116   -0.01459   -0.03127
 55 H    -0.07363    0.05275   -0.14646
 56 H     0.14676   -0.36216   -0.05429
 57 H     0.00282   -0.02251   -0.01808
 58 H     0.00734   -0.02861   -0.00656
 59 H    -0.00450   -0.00130   -0.00123
 60 H     0.00681   -0.00734    0.00801
 61 H     0.02442    0.02811   -0.02152
 62 H     0.01187    0.01782   -0.00924
 63 H     0.06835    0.11881   -0.02755
 64 H    -0.03357    0.08129   -0.03689
 65 O    -0.03903   -0.00096    0.00927
 66 O    -0.06775   -0.34566   -0.41213
 67 O     0.00606    0.00718   -0.00493
 68 O    -0.07163    0.18273   -0.39308
 69 O     0.01437   -0.05475    0.02489
 70 O     0.03309    0.03804   -0.00190
 71 O     0.11556   -0.04874   -0.05125
 72 O    -0.02269   -0.10581    0.02321

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H HH      O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165927    1.502620   14.201119    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445779    3.719964   14.193834    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733236    1.502272   14.208274    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017743    3.718121   14.201811    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.302868    4.476156   16.302772    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.994594    2.274507   16.381934    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727309    4.464107   16.305395    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.441657    2.254730   16.324895    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730793    5.939783   14.206027    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016967    8.174871   14.194583    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300393    5.945548   14.201804    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582272    8.178233   14.194559    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586451    6.708288   16.294471    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291632    8.941560   16.303107    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013688    6.707831   16.288636    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.287033    1.503297   14.213851    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582765    3.719968   14.192145    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.151091    4.478211   16.277882    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.579020    2.250128   16.293369    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161752    5.949474   14.191760    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446052    8.174835   14.189417    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726811    8.927869   16.284003    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440356    6.701554   16.290180    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157110    8.930848   16.282049    ( 0.0000,  0.0000,  0.0000)
  48 H      0.288716    1.240039   20.079690    ( 0.0000,  0.0000,  0.0000)
  49 H      7.204448    2.116944   19.043424    ( 0.0000,  0.0000,  0.0000)
  50 H      5.859540    2.113332   20.806109    ( 0.0000,  0.0000,  0.0000)
  51 H      2.978375    4.060373   19.509166    ( 0.0000,  0.0000,  0.0000)
  52 H      4.014093    3.602455   18.157740    ( 0.0000,  0.0000,  0.0000)
  53 H      0.798680    3.547558   20.051199    ( 0.0000,  0.0000,  0.0000)
  54 H      1.008425    4.722459   19.038090    ( 0.0000,  0.0000,  0.0000)
  55 H      4.501393    1.277246   20.715588    ( 0.0000,  0.0000,  0.0000)
  56 H      4.364854    3.127334   19.961690    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431471    5.801466   20.829297    ( 0.0000,  0.0000,  0.0000)
  58 H      6.691893    6.495372   20.950291    ( 0.0000,  0.0000,  0.0000)
  59 H      2.815901    8.670345   20.059221    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002439    8.747181   19.022752    ( 0.0000,  0.0000,  0.0000)
  61 H      0.613147    7.847898   20.425152    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972267    8.473199   18.989561    ( 0.0000,  0.0000,  0.0000)
  63 H      4.675494    5.563311   20.230754    ( 0.0000,  0.0000,  0.0000)
  64 H      4.523530    7.105397   20.528435    ( 0.0000,  0.0000,  0.0000)
  65 O      7.489870    2.127016   19.997048    ( 0.0000,  0.0000,  0.0000)
  66 O      3.964984    3.894659   19.239730    ( 0.0000,  0.0000,  0.0000)
  67 O      1.094331    8.668290   19.956699    ( 0.0000,  0.0000,  0.0000)
  68 O      4.862171    2.200651   20.924259    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.023817    6.653088   21.066062    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833351    8.695099   20.000605    ( 0.0000,  0.0000,  0.0000)
  71 O      1.325571    4.411205   19.929658    ( 0.0000,  0.0000,  0.0000)
  72 O      4.991293    6.275900   20.836151    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:35:22  -5.98   +inf  -266.468601    2             
iter:   2  17:36:25  -6.39  -4.10  -266.468625    2             
iter:   3  17:37:28  -6.98  -4.27  -266.468495    2             
iter:   4  17:38:31  -6.81  -4.54  -266.468510    2             
iter:   5  17:39:34  -7.41  -4.84  -266.468525    2             

Converged after 5 iterations.

Dipole moment: (36.164813, 25.072681, -0.167456) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -621.121776
Potential:     +465.677263
External:        +0.000000
XC:            -121.707622
Entropy (-ST):   -0.550626
Local:          +10.958923
--------------------------
Free energy:   -266.743838
Extrapolated:  -266.468525

Fermi level: -2.45485

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.70231    0.23059
  0   295     -2.66325    0.22234
  0   296     -2.63400    0.21428
  0   297     -2.49250    0.14826

  1   294     -2.76555    0.23930
  1   295     -2.73424    0.23559
  1   296     -2.69500    0.22924
  1   297     -2.57330    0.19144



Forces in eV/Ang:
  0 Cu    0.00005    0.00221    0.04296
  1 Cu    0.00196   -0.00115    0.04819
  2 Cu   -0.00088   -0.00114    0.04235
  3 Cu    0.00286    0.00050    0.04685
  4 Cu    0.00308    0.00447   -0.00369
  5 Cu    0.00281    0.02392   -0.01330
  6 Cu   -0.00524   -0.00138   -0.01183
  7 Cu   -0.00035    0.02051    0.00381
  8 Cu   -0.01464   -0.00817   -0.00809
  9 Cu   -0.00955   -0.00677   -0.01053
 10 Cu   -0.00353   -0.00511   -0.00668
 11 Cu    0.00294   -0.00401   -0.00195
 12 Cu   -0.01572   -0.01624    0.01336
 13 Cu    0.04716   -0.06993   -0.14408
 14 Cu   -0.01659    0.05483   -0.20683
 15 Cu    0.00402   -0.00741   -0.03461
 16 Cu   -0.00005    0.00177    0.04582
 17 Cu    0.00221    0.00163    0.03906
 18 Cu    0.00012    0.00151    0.04356
 19 Cu    0.00111    0.00069    0.04239
 20 Cu   -0.00436    0.00298   -0.01730
 21 Cu   -0.00360    0.01571   -0.00370
 22 Cu   -0.00862    0.01788   -0.02224
 23 Cu   -0.00090    0.02840   -0.04022
 24 Cu    0.00066    0.00064    0.00573
 25 Cu    0.00481    0.00100   -0.00271
 26 Cu   -0.00111   -0.00127    0.00606
 27 Cu    0.00062   -0.01228    0.01399
 28 Cu    0.00794   -0.01552    0.01817
 29 Cu   -0.00424   -0.01031    0.01414
 30 Cu    0.00247    0.00194    0.04634
 31 Cu   -0.00326   -0.00186    0.04157
 32 Cu   -0.01062    0.02825    0.02170
 33 Cu   -0.00442    0.00908   -0.03600
 34 Cu    0.02162   -0.01327   -0.02531
 35 Cu    0.00558    0.00001   -0.00156
 36 Cu    0.01501   -0.01045    0.02960
 37 Cu   -0.00243    0.00104    0.02642
 38 Cu    0.00179    0.00573    0.04307
 39 Cu   -0.00195    0.00037    0.04578
 40 Cu   -0.00777    0.01703   -0.02834
 41 Cu    0.00470   -0.00191   -0.01397
 42 Cu    0.00769    0.01588   -0.02301
 43 Cu   -0.00471   -0.00018    0.00137
 44 Cu   -0.00002   -0.00046    0.00722
 45 Cu   -0.00099    0.00717    0.02767
 46 Cu   -0.00015    0.00134    0.02181
 47 Cu   -0.00192   -0.00321    0.01706
 48 H    -0.01390   -0.00121    0.00207
 49 H     0.03837    0.01206   -0.02175
 50 H    -0.01702    0.08226   -0.14164
 51 H    -0.08238   -0.06885   -0.21639
 52 H    -0.11275    0.24885    1.35621
 53 H     0.04953   -0.01624   -0.02422
 54 H     0.05107   -0.01437   -0.03299
 55 H    -0.07193    0.05606   -0.14513
 56 H     0.14648   -0.36046   -0.05423
 57 H     0.00503   -0.02753   -0.01922
 58 H     0.00997   -0.02969   -0.00630
 59 H    -0.00167   -0.00157   -0.00191
 60 H     0.00893   -0.00703   -0.00395
 61 H     0.02422    0.02732   -0.02140
 62 H     0.01134    0.01666   -0.01303
 63 H     0.05448    0.08582   -0.05464
 64 H    -0.01725    0.05077   -0.02672
 65 O    -0.03689   -0.00253    0.01183
 66 O    -0.06868   -0.34670   -0.41806
 67 O     0.00815    0.00797   -0.00158
 68 O    -0.07589    0.17790   -0.39142
 69 O     0.01052   -0.05050    0.02590
 70 O     0.03101    0.03371    0.01023
 71 O     0.11693   -0.05030   -0.05070
 72 O    -0.02358   -0.05581    0.03796

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H HH      O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165901    1.502618   14.201093    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445766    3.719968   14.193834    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733225    1.502267   14.208253    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017737    3.718117   14.201769    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.302823    4.476136   16.302796    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.994559    2.274559   16.381987    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727322    4.464070   16.305425    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.441615    2.254718   16.324808    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730776    5.939777   14.206012    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016955    8.174859   14.194566    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300388    5.945533   14.201796    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582264    8.178222   14.194534    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586437    6.708260   16.294424    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291612    8.941558   16.303074    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013672    6.707808   16.288618    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.287026    1.503296   14.213827    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582753    3.719967   14.192144    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.151075    4.478197   16.277815    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.578997    2.250130   16.293344    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161748    5.949464   14.191759    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446041    8.174821   14.189395    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726795    8.927870   16.283980    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440335    6.701519   16.290131    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157080    8.930828   16.281996    ( 0.0000,  0.0000,  0.0000)
  48 H      0.288739    1.239948   20.079711    ( 0.0000,  0.0000,  0.0000)
  49 H      7.204558    2.116904   19.043454    ( 0.0000,  0.0000,  0.0000)
  50 H      5.859614    2.113057   20.806075    ( 0.0000,  0.0000,  0.0000)
  51 H      2.978880    4.060214   19.509283    ( 0.0000,  0.0000,  0.0000)
  52 H      4.014775    3.602496   18.157754    ( 0.0000,  0.0000,  0.0000)
  53 H      0.798893    3.547499   20.051182    ( 0.0000,  0.0000,  0.0000)
  54 H      1.008711    4.722336   19.038026    ( 0.0000,  0.0000,  0.0000)
  55 H      4.501509    1.276957   20.715474    ( 0.0000,  0.0000,  0.0000)
  56 H      4.365244    3.127086   19.961926    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431483    5.801192   20.829155    ( 0.0000,  0.0000,  0.0000)
  58 H      6.691808    6.494976   20.950270    ( 0.0000,  0.0000,  0.0000)
  59 H      2.815843    8.670203   20.059271    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002404    8.747053   19.022853    ( 0.0000,  0.0000,  0.0000)
  61 H      0.613201    7.847687   20.425185    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972256    8.473036   18.989654    ( 0.0000,  0.0000,  0.0000)
  63 H      4.675720    5.563377   20.230966    ( 0.0000,  0.0000,  0.0000)
  64 H      4.523296    7.105607   20.528275    ( 0.0000,  0.0000,  0.0000)
  65 O      7.489897    2.126961   19.996968    ( 0.0000,  0.0000,  0.0000)
  66 O      3.965675    3.894648   19.239924    ( 0.0000,  0.0000,  0.0000)
  67 O      1.094334    8.668043   19.956690    ( 0.0000,  0.0000,  0.0000)
  68 O      4.862431    2.200401   20.924529    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.023733    6.652613   21.066085    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833525    8.694981   20.000407    ( 0.0000,  0.0000,  0.0000)
  71 O      1.325981    4.410990   19.929450    ( 0.0000,  0.0000,  0.0000)
  72 O      4.991453    6.274572   20.835995    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:42:33  -5.41   +inf  -266.469941    3             
iter:   2  17:43:36  -5.18  -3.58  -266.469788    2             
iter:   3  17:44:39  -6.00  -3.67  -266.468273    2             
iter:   4  17:45:42  -6.38  -4.46  -266.468277    2             
iter:   5  17:46:45  -7.30  -4.79  -266.468320    2             
iter:   6  17:47:48  -7.28  -4.58  -266.468293    2             
iter:   7  17:48:51  -7.70  -5.06  -266.468275    2             

Converged after 7 iterations.

Dipole moment: (36.161000, 25.071007, -0.166365) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.991983
Potential:     +465.562339
External:        +0.000000
XC:            -121.720365
Entropy (-ST):   -0.550658
Local:          +10.957064
--------------------------
Free energy:   -266.743604
Extrapolated:  -266.468275

Fermi level: -2.45445

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.70196    0.23059
  0   295     -2.66291    0.22235
  0   296     -2.63363    0.21428
  0   297     -2.49212    0.14827

  1   294     -2.76518    0.23930
  1   295     -2.73383    0.23558
  1   296     -2.69461    0.22924
  1   297     -2.57286    0.19142



Forces in eV/Ang:
  0 Cu   -0.00021    0.00220    0.04107
  1 Cu    0.00188   -0.00091    0.04635
  2 Cu   -0.00074   -0.00125    0.04019
  3 Cu    0.00268    0.00064    0.04471
  4 Cu    0.00323    0.00484   -0.00403
  5 Cu    0.00307    0.02393   -0.01418
  6 Cu   -0.00549   -0.00108   -0.01229
  7 Cu   -0.00041    0.02056    0.00349
  8 Cu   -0.01462   -0.00783   -0.00818
  9 Cu   -0.00909   -0.00610   -0.01074
 10 Cu   -0.00300   -0.00471   -0.00716
 11 Cu    0.00257   -0.00366   -0.00267
 12 Cu   -0.01487   -0.01594    0.00955
 13 Cu    0.04715   -0.07055   -0.14760
 14 Cu   -0.01799    0.05507   -0.21010
 15 Cu    0.00369   -0.00698   -0.03659
 16 Cu    0.00015    0.00179    0.04394
 17 Cu    0.00252    0.00138    0.03701
 18 Cu   -0.00014    0.00159    0.04174
 19 Cu    0.00094    0.00054    0.04058
 20 Cu   -0.00464    0.00256   -0.01745
 21 Cu   -0.00376    0.01575   -0.00365
 22 Cu   -0.00871    0.01789   -0.02261
 23 Cu   -0.00083    0.02802   -0.04067
 24 Cu    0.00085    0.00031    0.00532
 25 Cu    0.00446    0.00102   -0.00313
 26 Cu   -0.00174   -0.00178    0.00600
 27 Cu    0.00108   -0.01219    0.01167
 28 Cu    0.00822   -0.01580    0.01575
 29 Cu   -0.00426   -0.00999    0.01066
 30 Cu    0.00260    0.00198    0.04456
 31 Cu   -0.00301   -0.00167    0.03949
 32 Cu   -0.01085    0.02832    0.02085
 33 Cu   -0.00435    0.00952   -0.03679
 34 Cu    0.02103   -0.01329   -0.02558
 35 Cu    0.00545    0.00048   -0.00188
 36 Cu    0.01546   -0.01009    0.02697
 37 Cu   -0.00210    0.00092    0.02362
 38 Cu    0.00186    0.00571    0.04088
 39 Cu   -0.00209    0.00017    0.04369
 40 Cu   -0.00764    0.01657   -0.02908
 41 Cu    0.00482   -0.00235   -0.01418
 42 Cu    0.00792    0.01590   -0.02333
 43 Cu   -0.00447   -0.00049    0.00120
 44 Cu    0.00035   -0.00111    0.00688
 45 Cu   -0.00082    0.00680    0.02462
 46 Cu   -0.00063    0.00099    0.01946
 47 Cu   -0.00242   -0.00344    0.01505
 48 H    -0.01488    0.00064    0.00182
 49 H     0.03683    0.01183   -0.02711
 50 H    -0.01144    0.08212   -0.14156
 51 H    -0.07838   -0.06927   -0.21815
 52 H    -0.11341    0.24906    1.35846
 53 H     0.04967   -0.01609   -0.02457
 54 H     0.05013   -0.01371   -0.03525
 55 H    -0.06991    0.06187   -0.14285
 56 H     0.14592   -0.35850   -0.05568
 57 H     0.00805   -0.03318   -0.02052
 58 H     0.01505   -0.02939   -0.00574
 59 H     0.00562   -0.00152   -0.00231
 60 H     0.01145   -0.00641   -0.01823
 61 H     0.02372    0.02644   -0.02086
 62 H     0.01064    0.01567   -0.01809
 63 H     0.03601    0.04540   -0.09000
 64 H     0.01021    0.00393   -0.00819
 65 O    -0.03310   -0.00495    0.02046
 66 O    -0.07337   -0.35095   -0.41864
 67 O     0.00965    0.01240    0.00626
 68 O    -0.08777    0.16959   -0.38948
 69 O     0.00136   -0.04023    0.02684
 70 O     0.01850    0.03182    0.03343
 71 O     0.11407   -0.04922   -0.04483
 72 O    -0.03518    0.06105    0.06190

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H HH      O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165869    1.502615   14.201063    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445755    3.719973   14.193834    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733216    1.502263   14.208232    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017727    3.718112   14.201721    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.302769    4.476111   16.302816    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.994510    2.274623   16.382058    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727335    4.464016   16.305487    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.441563    2.254703   16.324703    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730757    5.939764   14.205997    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016940    8.174843   14.194546    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300379    5.945516   14.201785    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582249    8.178208   14.194505    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586421    6.708229   16.294363    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291585    8.941557   16.303027    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013651    6.707784   16.288585    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.287010    1.503294   14.213802    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582734    3.719967   14.192140    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.151056    4.478180   16.277730    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.578969    2.250130   16.293309    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161742    5.949451   14.191754    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446029    8.174804   14.189370    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726775    8.927871   16.283940    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440308    6.701475   16.290067    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157041    8.930805   16.281927    ( 0.0000,  0.0000,  0.0000)
  48 H      0.288761    1.239845   20.079736    ( 0.0000,  0.0000,  0.0000)
  49 H      7.204680    2.116851   19.043455    ( 0.0000,  0.0000,  0.0000)
  50 H      5.859765    2.112713   20.806044    ( 0.0000,  0.0000,  0.0000)
  51 H      2.979558    4.060017   19.509439    ( 0.0000,  0.0000,  0.0000)
  52 H      4.015648    3.602568   18.157773    ( 0.0000,  0.0000,  0.0000)
  53 H      0.799162    3.547418   20.051156    ( 0.0000,  0.0000,  0.0000)
  54 H      1.009066    4.722183   19.037922    ( 0.0000,  0.0000,  0.0000)
  55 H      4.501667    1.276628   20.715356    ( 0.0000,  0.0000,  0.0000)
  56 H      4.365718    3.126827   19.962219    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431532    5.800782   20.828964    ( 0.0000,  0.0000,  0.0000)
  58 H      6.691722    6.494471   20.950246    ( 0.0000,  0.0000,  0.0000)
  59 H      2.815793    8.670025   20.059326    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002383    8.746898   19.022838    ( 0.0000,  0.0000,  0.0000)
  61 H      0.613259    7.847407   20.425233    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972233    8.472816   18.989724    ( 0.0000,  0.0000,  0.0000)
  63 H      4.675837    5.563073   20.230918    ( 0.0000,  0.0000,  0.0000)
  64 H      4.523173    7.105547   20.528178    ( 0.0000,  0.0000,  0.0000)
  65 O      7.489959    2.126874   19.996906    ( 0.0000,  0.0000,  0.0000)
  66 O      3.966535    3.894581   19.240016    ( 0.0000,  0.0000,  0.0000)
  67 O      1.094353    8.667767   19.956723    ( 0.0000,  0.0000,  0.0000)
  68 O      4.862707    2.200036   20.924910    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.023647    6.652091   21.066122    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833735    8.694802   20.000317    ( 0.0000,  0.0000,  0.0000)
  71 O      1.326475    4.410725   19.929220    ( 0.0000,  0.0000,  0.0000)
  72 O      4.991681    6.273479   20.836011    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:50:32  -5.95   +inf  -266.468010    3             
iter:   2  17:51:35  -6.71  -4.23  -266.468002    2             
iter:   3  17:52:38  -7.22  -4.34  -266.467927    2             
iter:   4  17:53:41  -6.91  -4.59  -266.467927    2             
iter:   5  17:54:44  -7.30  -4.83  -266.467953    2             
iter:   6  17:55:47  -7.78  -4.96  -266.467949    2             

Converged after 6 iterations.

Dipole moment: (36.157759, 25.069643, -0.167032) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -621.010113
Potential:     +465.574986
External:        +0.000000
XC:            -121.711434
Entropy (-ST):   -0.550633
Local:          +10.953928
--------------------------
Free energy:   -266.743266
Extrapolated:  -266.467949

Fermi level: -2.45473

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.70222    0.23059
  0   295     -2.66315    0.22234
  0   296     -2.63387    0.21428
  0   297     -2.49236    0.14825

  1   294     -2.76543    0.23930
  1   295     -2.73411    0.23559
  1   296     -2.69485    0.22923
  1   297     -2.57315    0.19143



Forces in eV/Ang:
  0 Cu   -0.00017    0.00215    0.04210
  1 Cu    0.00195   -0.00092    0.04733
  2 Cu   -0.00082   -0.00128    0.04128
  3 Cu    0.00266    0.00063    0.04579
  4 Cu    0.00316    0.00478   -0.00371
  5 Cu    0.00297    0.02396   -0.01382
  6 Cu   -0.00537   -0.00109   -0.01195
  7 Cu   -0.00036    0.02058    0.00383
  8 Cu   -0.01455   -0.00790   -0.00884
  9 Cu   -0.00891   -0.00638   -0.01142
 10 Cu   -0.00291   -0.00478   -0.00738
 11 Cu    0.00259   -0.00384   -0.00274
 12 Cu   -0.01506   -0.01568    0.01087
 13 Cu    0.04695   -0.07141   -0.14610
 14 Cu   -0.01811    0.05536   -0.20832
 15 Cu    0.00421   -0.00743   -0.03475
 16 Cu    0.00018    0.00187    0.04498
 17 Cu    0.00246    0.00139    0.03802
 18 Cu   -0.00009    0.00163    0.04271
 19 Cu    0.00104    0.00051    0.04154
 20 Cu   -0.00456    0.00257   -0.01730
 21 Cu   -0.00365    0.01577   -0.00348
 22 Cu   -0.00873    0.01786   -0.02244
 23 Cu   -0.00060    0.02799   -0.04095
 24 Cu    0.00083    0.00052    0.00508
 25 Cu    0.00437    0.00101   -0.00369
 26 Cu   -0.00176   -0.00151    0.00541
 27 Cu    0.00078   -0.01178    0.01339
 28 Cu    0.00775   -0.01586    0.01741
 29 Cu   -0.00452   -0.00962    0.01296
 30 Cu    0.00264    0.00192    0.04557
 31 Cu   -0.00305   -0.00168    0.04062
 32 Cu   -0.01083    0.02832    0.02113
 33 Cu   -0.00442    0.00948   -0.03646
 34 Cu    0.02095   -0.01329   -0.02595
 35 Cu    0.00528    0.00030   -0.00274
 36 Cu    0.01569   -0.01009    0.02854
 37 Cu   -0.00222    0.00053    0.02468
 38 Cu    0.00178    0.00578    0.04195
 39 Cu   -0.00213    0.00018    0.04468
 40 Cu   -0.00774    0.01659   -0.02890
 41 Cu    0.00482   -0.00231   -0.01400
 42 Cu    0.00781    0.01585   -0.02314
 43 Cu   -0.00458   -0.00037    0.00025
 44 Cu    0.00044   -0.00074    0.00652
 45 Cu   -0.00069    0.00678    0.02718
 46 Cu   -0.00001    0.00145    0.02161
 47 Cu   -0.00197   -0.00342    0.01696
 48 H    -0.01526    0.00122    0.00170
 49 H     0.03610    0.01156   -0.03019
 50 H    -0.00818    0.08157   -0.14115
 51 H    -0.07268   -0.06960   -0.22027
 52 H    -0.11270    0.24876    1.35936
 53 H     0.05025   -0.01656   -0.02489
 54 H     0.05049   -0.01378   -0.03667
 55 H    -0.06809    0.06507   -0.14125
 56 H     0.14679   -0.35707   -0.05692
 57 H     0.00895   -0.03528   -0.02091
 58 H     0.02066   -0.03018   -0.00511
 59 H     0.01382   -0.00183   -0.00273
 60 H     0.01257   -0.00661   -0.02311
 61 H     0.02386    0.02560   -0.02062
 62 H     0.01047    0.01483   -0.01967
 63 H     0.02976    0.02804   -0.10375
 64 H     0.02965   -0.02995    0.00468
 65 O    -0.03138   -0.00575    0.02394
 66 O    -0.07815   -0.35121   -0.41645
 67 O     0.01119    0.01272    0.00839
 68 O    -0.09306    0.16551   -0.38763
 69 O    -0.00433   -0.03852    0.02656
 70 O     0.00915    0.02941    0.04060
 71 O     0.11521   -0.05019   -0.04354
 72 O    -0.04681    0.11234    0.06477

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H HH      O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165832    1.502611   14.201023    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445748    3.719978   14.193831    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733208    1.502260   14.208211    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017712    3.718105   14.201664    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.302703    4.476084   16.302844    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.994446    2.274692   16.382159    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727346    4.463945   16.305598    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.441500    2.254677   16.324588    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730739    5.939744   14.205978    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016924    8.174825   14.194522    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300365    5.945495   14.201765    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582227    8.178191   14.194467    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586398    6.708197   16.294298    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291547    8.941555   16.302979    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013624    6.707762   16.288555    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.286983    1.503291   14.213773    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582707    3.719966   14.192127    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.151038    4.478159   16.277639    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.578935    2.250122   16.293272    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161732    5.949435   14.191737    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446017    8.174786   14.189337    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726752    8.927874   16.283901    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440280    6.701426   16.290004    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.156995    8.930777   16.281857    ( 0.0000,  0.0000,  0.0000)
  48 H      0.288781    1.239733   20.079763    ( 0.0000,  0.0000,  0.0000)
  49 H      7.204810    2.116780   19.043398    ( 0.0000,  0.0000,  0.0000)
  50 H      5.860034    2.112286   20.806017    ( 0.0000,  0.0000,  0.0000)
  51 H      2.980487    4.059773   19.509617    ( 0.0000,  0.0000,  0.0000)
  52 H      4.016750    3.602676   18.157809    ( 0.0000,  0.0000,  0.0000)
  53 H      0.799501    3.547309   20.051117    ( 0.0000,  0.0000,  0.0000)
  54 H      1.009505    4.721996   19.037760    ( 0.0000,  0.0000,  0.0000)
  55 H      4.501887    1.276280   20.715244    ( 0.0000,  0.0000,  0.0000)
  56 H      4.366302    3.126569   19.962561    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431632    5.800193   20.828714    ( 0.0000,  0.0000,  0.0000)
  58 H      6.691678    6.493829   20.950226    ( 0.0000,  0.0000,  0.0000)
  59 H      2.815817    8.669803   20.059383    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002388    8.746712   19.022650    ( 0.0000,  0.0000,  0.0000)
  61 H      0.613324    7.847040   20.425297    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972196    8.472523   18.989754    ( 0.0000,  0.0000,  0.0000)
  63 H      4.675778    5.562202   20.230460    ( 0.0000,  0.0000,  0.0000)
  64 H      4.523334    7.104904   20.528258    ( 0.0000,  0.0000,  0.0000)
  65 O      7.490078    2.126743   19.996895    ( 0.0000,  0.0000,  0.0000)
  66 O      3.967540    3.894445   19.239995    ( 0.0000,  0.0000,  0.0000)
  67 O      1.094403    8.667457   19.956824    ( 0.0000,  0.0000,  0.0000)
  68 O      4.862959    2.199510   20.925424    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.023608    6.651525   21.066174    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833909    8.694530   20.000412    ( 0.0000,  0.0000,  0.0000)
  71 O      1.327084    4.410391   19.928972    ( 0.0000,  0.0000,  0.0000)
  72 O      4.991894    6.273080   20.836248    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:59:53  -5.81   +inf  -266.467913    3             
iter:   2  18:00:56  -5.88  -3.88  -266.467994    2             
iter:   3  18:01:59  -6.66  -4.01  -266.467656    2             
iter:   4  18:03:03  -6.49  -4.44  -266.467726    3             
iter:   5  18:04:06  -7.69  -4.68  -266.467707    2             

Converged after 5 iterations.

Dipole moment: (36.159151, 25.067899, -0.167179) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -621.172964
Potential:     +465.714798
External:        +0.000000
XC:            -121.680173
Entropy (-ST):   -0.550640
Local:          +10.945952
--------------------------
Free energy:   -266.743027
Extrapolated:  -266.467707

Fermi level: -2.45426

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.70179    0.23060
  0   295     -2.66267    0.22234
  0   296     -2.63338    0.21427
  0   297     -2.49188    0.14824

  1   294     -2.76498    0.23930
  1   295     -2.73365    0.23559
  1   296     -2.69439    0.22923
  1   297     -2.57287    0.19151



Forces in eV/Ang:
  0 Cu   -0.00013    0.00205    0.04313
  1 Cu    0.00189   -0.00073    0.04836
  2 Cu   -0.00077   -0.00137    0.04241
  3 Cu    0.00279    0.00082    0.04691
  4 Cu    0.00311    0.00503   -0.00318
  5 Cu    0.00292    0.02388   -0.01315
  6 Cu   -0.00540   -0.00088   -0.01146
  7 Cu   -0.00044    0.02053    0.00425
  8 Cu   -0.01432   -0.00782   -0.00731
  9 Cu   -0.00925   -0.00620   -0.01014
 10 Cu   -0.00337   -0.00474   -0.00623
 11 Cu    0.00266   -0.00341   -0.00077
 12 Cu   -0.01449   -0.01547    0.01365
 13 Cu    0.04841   -0.07150   -0.14507
 14 Cu   -0.01781    0.05685   -0.20890
 15 Cu    0.00372   -0.00729   -0.03349
 16 Cu    0.00004    0.00196    0.04600
 17 Cu    0.00239    0.00125    0.03914
 18 Cu   -0.00003    0.00173    0.04379
 19 Cu    0.00098    0.00035    0.04258
 20 Cu   -0.00455    0.00235   -0.01677
 21 Cu   -0.00374    0.01572   -0.00300
 22 Cu   -0.00868    0.01785   -0.02172
 23 Cu   -0.00072    0.02797   -0.03949
 24 Cu    0.00074    0.00005    0.00630
 25 Cu    0.00468    0.00092   -0.00213
 26 Cu   -0.00130   -0.00182    0.00688
 27 Cu    0.00070   -0.01257    0.01559
 28 Cu    0.00802   -0.01589    0.01955
 29 Cu   -0.00419   -0.01043    0.01477
 30 Cu    0.00253    0.00183    0.04656
 31 Cu   -0.00313   -0.00149    0.04165
 32 Cu   -0.01076    0.02826    0.02175
 33 Cu   -0.00437    0.00970   -0.03567
 34 Cu    0.02141   -0.01313   -0.02460
 35 Cu    0.00571    0.00060   -0.00105
 36 Cu    0.01470   -0.00981    0.03116
 37 Cu   -0.00242    0.00150    0.02768
 38 Cu    0.00185    0.00589    0.04302
 39 Cu   -0.00200    0.00005    0.04583
 40 Cu   -0.00767    0.01637   -0.02807
 41 Cu    0.00469   -0.00257   -0.01345
 42 Cu    0.00783    0.01588   -0.02239
 43 Cu   -0.00466   -0.00035    0.00171
 44 Cu    0.00020   -0.00097    0.00797
 45 Cu   -0.00082    0.00637    0.02861
 46 Cu   -0.00005    0.00138    0.02322
 47 Cu   -0.00183   -0.00351    0.01885
 48 H    -0.01483    0.00040    0.00147
 49 H     0.03745    0.01118   -0.02912
 50 H    -0.00906    0.07979   -0.14015
 51 H    -0.06947   -0.06971   -0.22272
 52 H    -0.11006    0.24778    1.35553
 53 H     0.05201   -0.01765   -0.02601
 54 H     0.05309   -0.01560   -0.03714
 55 H    -0.06740    0.06270   -0.14047
 56 H     0.14896   -0.35761   -0.05803
 57 H     0.00690   -0.03273   -0.02042
 58 H     0.02382   -0.03132   -0.00456
 59 H     0.01783   -0.00278   -0.00231
 60 H     0.01127   -0.00808   -0.01463
 61 H     0.02493    0.02563   -0.02132
 62 H     0.01091    0.01436   -0.01667
 63 H     0.04105    0.05024   -0.08495
 64 H     0.02897   -0.02536    0.00523
 65 O    -0.03211   -0.00539    0.02339
 66 O    -0.07892   -0.34277   -0.40954
 67 O     0.01447    0.00810    0.00602
 68 O    -0.09177    0.16285   -0.38199
 69 O    -0.00861   -0.04556    0.02594
 70 O     0.00421    0.02648    0.03782
 71 O     0.12384   -0.05531   -0.04767
 72 O    -0.05321    0.11968    0.05863

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
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 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H HH      O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165790    1.502607   14.200984    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445743    3.719985   14.193835    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733199    1.502258   14.208199    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017690    3.718098   14.201616    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.302627    4.476054   16.302910    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.994379    2.274764   16.382304    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727359    4.463872   16.305757    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.441421    2.254638   16.324470    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730719    5.939715   14.205967    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016904    8.174800   14.194505    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300348    5.945468   14.201750    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582199    8.178168   14.194433    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586366    6.708158   16.294253    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291498    8.941552   16.302951    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013592    6.707735   16.288549    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.286950    1.503288   14.213750    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582675    3.719967   14.192116    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.151010    4.478134   16.277566    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.578891    2.250114   16.293264    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161717    5.949418   14.191718    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446002    8.174764   14.189312    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726724    8.927875   16.283879    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440249    6.701369   16.289963    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.156944    8.930742   16.281806    ( 0.0000,  0.0000,  0.0000)
  48 H      0.288803    1.239597   20.079790    ( 0.0000,  0.0000,  0.0000)
  49 H      7.204963    2.116684   19.043282    ( 0.0000,  0.0000,  0.0000)
  50 H      5.860435    2.111752   20.805997    ( 0.0000,  0.0000,  0.0000)
  51 H      2.981741    4.059475   19.509783    ( 0.0000,  0.0000,  0.0000)
  52 H      4.018147    3.602827   18.157863    ( 0.0000,  0.0000,  0.0000)
  53 H      0.799941    3.547154   20.051050    ( 0.0000,  0.0000,  0.0000)
  54 H      1.010070    4.721748   19.037525    ( 0.0000,  0.0000,  0.0000)
  55 H      4.502182    1.275894   20.715140    ( 0.0000,  0.0000,  0.0000)
  56 H      4.367042    3.126303   19.962936    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431775    5.799415   20.828397    ( 0.0000,  0.0000,  0.0000)
  58 H      6.691716    6.493015   20.950214    ( 0.0000,  0.0000,  0.0000)
  59 H      2.815970    8.669520   20.059445    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002410    8.746476   19.022341    ( 0.0000,  0.0000,  0.0000)
  61 H      0.613407    7.846571   20.425375    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972145    8.472139   18.989766    ( 0.0000,  0.0000,  0.0000)
  63 H      4.675624    5.560878   20.229699    ( 0.0000,  0.0000,  0.0000)
  64 H      4.523825    7.103612   20.528552    ( 0.0000,  0.0000,  0.0000)
  65 O      7.490258    2.126563   19.996940    ( 0.0000,  0.0000,  0.0000)
  66 O      3.968691    3.894295   19.239887    ( 0.0000,  0.0000,  0.0000)
  67 O      1.094523    8.667060   19.956982    ( 0.0000,  0.0000,  0.0000)
  68 O      4.863190    2.198785   20.926123    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.023665    6.650834   21.066240    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833990    8.694121   20.000701    ( 0.0000,  0.0000,  0.0000)
  71 O      1.327920    4.409920   19.928658    ( 0.0000,  0.0000,  0.0000)
  72 O      4.992025    6.273570   20.836687    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:09:15  -5.03   +inf  -266.472298    3             
iter:   2  18:10:18  -4.71  -3.34  -266.471498    2             
iter:   3  18:11:21  -5.62  -3.44  -266.467337    2             
iter:   4  18:12:24  -6.60  -4.37  -266.467348    3             
iter:   5  18:13:27  -6.91  -4.56  -266.467442    2             
iter:   6  18:14:30  -7.37  -4.32  -266.467393    2             
iter:   7  18:15:33  -7.34  -4.68  -266.467341    2             
iter:   8  18:16:36  -8.27  -5.19  -266.467333    2             

Converged after 8 iterations.

Dipole moment: (36.169038, 25.065683, -0.167583) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -621.035270
Potential:     +465.570654
External:        +0.000000
XC:            -121.681236
Entropy (-ST):   -0.550686
Local:          +10.953861
--------------------------
Free energy:   -266.742676
Extrapolated:  -266.467333

Fermi level: -2.45538

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.70298    0.23061
  0   295     -2.66383    0.22235
  0   296     -2.63452    0.21428
  0   297     -2.49305    0.14827

  1   294     -2.76615    0.23930
  1   295     -2.73477    0.23559
  1   296     -2.69553    0.22924
  1   297     -2.57380    0.19142



Forces in eV/Ang:
  0 Cu   -0.00006    0.00207    0.04109
  1 Cu    0.00195   -0.00083    0.04629
  2 Cu   -0.00081   -0.00135    0.04039
  3 Cu    0.00283    0.00076    0.04489
  4 Cu    0.00294    0.00490   -0.00504
  5 Cu    0.00293    0.02390   -0.01483
  6 Cu   -0.00526   -0.00101   -0.01338
  7 Cu   -0.00047    0.02043    0.00242
  8 Cu   -0.01443   -0.00794   -0.00893
  9 Cu   -0.00914   -0.00634   -0.01176
 10 Cu   -0.00325   -0.00480   -0.00761
 11 Cu    0.00268   -0.00361   -0.00197
 12 Cu   -0.01435   -0.01568    0.00891
 13 Cu    0.04832   -0.07186   -0.15000
 14 Cu   -0.01819    0.05690   -0.21440
 15 Cu    0.00374   -0.00743   -0.03791
 16 Cu   -0.00002    0.00186    0.04395
 17 Cu    0.00231    0.00135    0.03718
 18 Cu    0.00005    0.00164    0.04175
 19 Cu    0.00101    0.00041    0.04057
 20 Cu   -0.00460    0.00244   -0.01855
 21 Cu   -0.00375    0.01587   -0.00495
 22 Cu   -0.00864    0.01790   -0.02351
 23 Cu   -0.00067    0.02786   -0.04073
 24 Cu    0.00073    0.00033    0.00493
 25 Cu    0.00453    0.00085   -0.00337
 26 Cu   -0.00137   -0.00165    0.00531
 27 Cu    0.00067   -0.01256    0.01099
 28 Cu    0.00805   -0.01565    0.01479
 29 Cu   -0.00431   -0.01039    0.01036
 30 Cu    0.00251    0.00185    0.04460
 31 Cu   -0.00321   -0.00158    0.03957
 32 Cu   -0.01079    0.02827    0.02006
 33 Cu   -0.00438    0.00967   -0.03737
 34 Cu    0.02123   -0.01308   -0.02574
 35 Cu    0.00540    0.00040   -0.00249
 36 Cu    0.01453   -0.01004    0.02631
 37 Cu   -0.00265    0.00125    0.02267
 38 Cu    0.00183    0.00582    0.04104
 39 Cu   -0.00195    0.00011    0.04389
 40 Cu   -0.00772    0.01646   -0.02981
 41 Cu    0.00475   -0.00243   -0.01526
 42 Cu    0.00775    0.01584   -0.02423
 43 Cu   -0.00469   -0.00031    0.00005
 44 Cu    0.00011   -0.00073    0.00641
 45 Cu   -0.00093    0.00647    0.02472
 46 Cu   -0.00014    0.00137    0.01874
 47 Cu   -0.00205   -0.00347    0.01424
 48 H    -0.01264   -0.00329    0.00198
 49 H     0.03882    0.01126   -0.02240
 50 H    -0.01782    0.08198   -0.13813
 51 H    -0.07361   -0.06822   -0.22592
 52 H    -0.11329    0.24517    1.35186
 53 H     0.05085   -0.01788   -0.02577
 54 H     0.05275   -0.01609   -0.03287
 55 H    -0.07179    0.05649   -0.14113
 56 H     0.14920   -0.35774   -0.05977
 57 H     0.00306   -0.02189   -0.01683
 58 H     0.02082   -0.02834   -0.00504
 59 H     0.01664   -0.00167   -0.00180
 60 H     0.00711   -0.00850    0.01136
 61 H     0.02485    0.02754   -0.02152
 62 H     0.01210    0.01679   -0.00966
 63 H     0.07232    0.12067   -0.02427
 64 H     0.00028    0.02606   -0.01404
 65 O    -0.03899    0.00091    0.01617
 66 O    -0.07549   -0.35038   -0.38979
 67 O     0.00589    0.01038   -0.00150
 68 O    -0.08054    0.17766   -0.38046
 69 O     0.00419   -0.05666    0.01964
 70 O     0.00696    0.03997   -0.00113
 71 O     0.10898   -0.04433   -0.04432
 72 O    -0.06410   -0.03963   -0.00331

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H HH      O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165738    1.502599   14.200928    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445742    3.719992   14.193831    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733189    1.502256   14.208184    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017660    3.718090   14.201565    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.302539    4.476017   16.302972    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.994311    2.274833   16.382441    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727371    4.463802   16.305900    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.441316    2.254577   16.324290    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730698    5.939676   14.205951    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016879    8.174769   14.194480    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300325    5.945435   14.201725    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582164    8.178140   14.194386    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586325    6.708110   16.294180    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291436    8.941550   16.302894    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013550    6.707701   16.288521    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.286906    1.503283   14.213721    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582631    3.719968   14.192091    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.150970    4.478104   16.277463    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.578832    2.250103   16.293237    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161696    5.949397   14.191677    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445982    8.174740   14.189277    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726689    8.927874   16.283834    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440214    6.701304   16.289896    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.156882    8.930697   16.281726    ( 0.0000,  0.0000,  0.0000)
  48 H      0.288858    1.239384   20.079822    ( 0.0000,  0.0000,  0.0000)
  49 H      7.205160    2.116555   19.043177    ( 0.0000,  0.0000,  0.0000)
  50 H      5.860896    2.111117   20.806002    ( 0.0000,  0.0000,  0.0000)
  51 H      2.983341    4.059126   19.509877    ( 0.0000,  0.0000,  0.0000)
  52 H      4.019879    3.603009   18.157919    ( 0.0000,  0.0000,  0.0000)
  53 H      0.800498    3.546935   20.050949    ( 0.0000,  0.0000,  0.0000)
  54 H      1.010797    4.721415   19.037247    ( 0.0000,  0.0000,  0.0000)
  55 H      4.502517    1.275393   20.715032    ( 0.0000,  0.0000,  0.0000)
  56 H      4.367993    3.126023   19.963309    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431923    5.798528   20.828039    ( 0.0000,  0.0000,  0.0000)
  58 H      6.691818    6.492011   20.950209    ( 0.0000,  0.0000,  0.0000)
  59 H      2.816266    8.669171   20.059522    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002401    8.746170   19.022207    ( 0.0000,  0.0000,  0.0000)
  61 H      0.613516    7.845993   20.425467    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972091    8.471668   18.989839    ( 0.0000,  0.0000,  0.0000)
  63 H      4.675743    5.559852   20.229304    ( 0.0000,  0.0000,  0.0000)
  64 H      4.524377    7.102140   20.528877    ( 0.0000,  0.0000,  0.0000)
  65 O      7.490429    2.126397   19.996971    ( 0.0000,  0.0000,  0.0000)
  66 O      3.970055    3.894027   19.239894    ( 0.0000,  0.0000,  0.0000)
  67 O      1.094630    8.666573   19.957118    ( 0.0000,  0.0000,  0.0000)
  68 O      4.863532    2.198007   20.927034    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.023687    6.649840   21.066250    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833988    8.693698   20.000756    ( 0.0000,  0.0000,  0.0000)
  71 O      1.328879    4.409395   19.928291    ( 0.0000,  0.0000,  0.0000)
  72 O      4.991922    6.273243   20.836628    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:18:37  -5.63   +inf  -266.467444    3             
iter:   2  18:19:40  -5.83  -3.83  -266.467075    2             
iter:   3  18:20:43  -6.64  -3.96  -266.466882    2             
iter:   4  18:21:46  -6.63  -4.41  -266.466780    2             
iter:   5  18:22:49  -7.30  -4.61  -266.466768    2             
iter:   6  18:23:53  -7.61  -4.54  -266.466786    2             

Converged after 6 iterations.

Dipole moment: (36.178214, 25.062726, -0.168217) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -620.930221
Potential:     +465.473815
External:        +0.000000
XC:            -121.693862
Entropy (-ST):   -0.550694
Local:          +10.958829
--------------------------
Free energy:   -266.742133
Extrapolated:  -266.466786

Fermi level: -2.45546

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.70312    0.23062
  0   295     -2.66392    0.22235
  0   296     -2.63461    0.21428
  0   297     -2.49315    0.14828

  1   294     -2.76624    0.23930
  1   295     -2.73484    0.23559
  1   296     -2.69560    0.22923
  1   297     -2.57401    0.19149



Forces in eV/Ang:
  0 Cu   -0.00008    0.00207    0.04225
  1 Cu    0.00194   -0.00083    0.04741
  2 Cu   -0.00079   -0.00134    0.04151
  3 Cu    0.00284    0.00077    0.04608
  4 Cu    0.00290    0.00487   -0.00440
  5 Cu    0.00305    0.02390   -0.01432
  6 Cu   -0.00531   -0.00105   -0.01274
  7 Cu   -0.00057    0.02038    0.00311
  8 Cu   -0.01436   -0.00796   -0.00813
  9 Cu   -0.00901   -0.00634   -0.01144
 10 Cu   -0.00300   -0.00487   -0.00699
 11 Cu    0.00274   -0.00372   -0.00117
 12 Cu   -0.01369   -0.01604    0.00693
 13 Cu    0.04854   -0.07305   -0.15105
 14 Cu   -0.01883    0.05669   -0.21780
 15 Cu    0.00422   -0.00772   -0.03771
 16 Cu   -0.00001    0.00186    0.04506
 17 Cu    0.00233    0.00137    0.03828
 18 Cu    0.00003    0.00164    0.04291
 19 Cu    0.00098    0.00043    0.04175
 20 Cu   -0.00477    0.00240   -0.01807
 21 Cu   -0.00384    0.01586   -0.00427
 22 Cu   -0.00866    0.01782   -0.02305
 23 Cu   -0.00056    0.02796   -0.04021
 24 Cu    0.00068    0.00047    0.00566
 25 Cu    0.00439    0.00087   -0.00277
 26 Cu   -0.00146   -0.00148    0.00617
 27 Cu    0.00087   -0.01218    0.00953
 28 Cu    0.00815   -0.01516    0.01399
 29 Cu   -0.00412   -0.00971    0.00729
 30 Cu    0.00251    0.00185    0.04570
 31 Cu   -0.00320   -0.00156    0.04068
 32 Cu   -0.01088    0.02831    0.02052
 33 Cu   -0.00434    0.00973   -0.03690
 34 Cu    0.02110   -0.01308   -0.02489
 35 Cu    0.00530    0.00031   -0.00185
 36 Cu    0.01431   -0.01011    0.02536
 37 Cu   -0.00285    0.00083    0.02257
 38 Cu    0.00186    0.00583    0.04216
 39 Cu   -0.00194    0.00012    0.04506
 40 Cu   -0.00766    0.01643   -0.02940
 41 Cu    0.00479   -0.00245   -0.01462
 42 Cu    0.00783    0.01576   -0.02366
 43 Cu   -0.00458   -0.00026    0.00065
 44 Cu    0.00033   -0.00068    0.00715
 45 Cu   -0.00082    0.00700    0.02315
 46 Cu   -0.00039    0.00191    0.01654
 47 Cu   -0.00204   -0.00316    0.01382
 48 H    -0.01224   -0.00416    0.00175
 49 H     0.04077    0.01098   -0.01808
 50 H    -0.02530    0.08123   -0.13582
 51 H    -0.07893   -0.06784   -0.22743
 52 H    -0.11260    0.24280    1.34806
 53 H     0.05244   -0.01871   -0.02693
 54 H     0.05518   -0.01819   -0.03174
 55 H    -0.07226    0.05421   -0.14035
 56 H     0.15044   -0.35984   -0.06031
 57 H     0.00189   -0.02000   -0.01630
 58 H     0.01761   -0.02923   -0.00545
 59 H     0.00847   -0.00185   -0.00132
 60 H     0.00561   -0.00909    0.01914
 61 H     0.02590    0.02929   -0.02283
 62 H     0.01255    0.01706   -0.00628
 63 H     0.08106    0.13992   -0.00837
 64 H    -0.02419    0.06834   -0.03026
 65 O    -0.04081    0.00152    0.01020
 66 O    -0.06877   -0.35086   -0.38121
 67 O     0.00191    0.00752   -0.00453
 68 O    -0.07362    0.17968   -0.37507
 69 O     0.00761   -0.06195    0.01825
 70 O     0.01629    0.04335   -0.01193
 71 O     0.10777   -0.04501   -0.04739
 72 O    -0.05099   -0.10002   -0.00493

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H HH      O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165677    1.502585   14.200862    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445746    3.719997   14.193819    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733180    1.502255   14.208173    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017622    3.718078   14.201521    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.302444    4.475968   16.303006    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.994248    2.274879   16.382549    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727376    4.463736   16.305966    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.441189    2.254482   16.324035    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730676    5.939628   14.205934    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016848    8.174735   14.194458    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300294    5.945393   14.201697    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582119    8.178109   14.194335    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586273    6.708055   16.294058    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291360    8.941555   16.302796    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013501    6.707671   16.288428    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.286851    1.503277   14.213693    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582574    3.719967   14.192059    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.150912    4.478065   16.277314    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.578754    2.250082   16.293191    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161668    5.949375   14.191619    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445960    8.174715   14.189242    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726646    8.927880   16.283743    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440170    6.701237   16.289774    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.156808    8.930645   16.281610    ( 0.0000,  0.0000,  0.0000)
  48 H      0.288956    1.239069   20.079858    ( 0.0000,  0.0000,  0.0000)
  49 H      7.205437    2.116384   19.043151    ( 0.0000,  0.0000,  0.0000)
  50 H      5.861314    2.110368   20.806054    ( 0.0000,  0.0000,  0.0000)
  51 H      2.985216    4.058730   19.509849    ( 0.0000,  0.0000,  0.0000)
  52 H      4.022003    3.603206   18.157968    ( 0.0000,  0.0000,  0.0000)
  53 H      0.801220    3.546628   20.050789    ( 0.0000,  0.0000,  0.0000)
  54 H      1.011751    4.720949   19.036932    ( 0.0000,  0.0000,  0.0000)
  55 H      4.502890    1.274743   20.714917    ( 0.0000,  0.0000,  0.0000)
  56 H      4.369214    3.125695   19.963642    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432061    5.797538   20.827644    ( 0.0000,  0.0000,  0.0000)
  58 H      6.691942    6.490769   20.950204    ( 0.0000,  0.0000,  0.0000)
  59 H      2.816603    8.668743   20.059624    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002336    8.745777   19.022398    ( 0.0000,  0.0000,  0.0000)
  61 H      0.613669    7.845311   20.425553    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972040    8.471099   18.990034    ( 0.0000,  0.0000,  0.0000)
  63 H      4.676314    5.559464   20.229570    ( 0.0000,  0.0000,  0.0000)
  64 H      4.524638    7.101084   20.528998    ( 0.0000,  0.0000,  0.0000)
  65 O      7.490567    2.126253   19.996899    ( 0.0000,  0.0000,  0.0000)
  66 O      3.971768    3.893600   19.240129    ( 0.0000,  0.0000,  0.0000)
  67 O      1.094668    8.665935   19.957183    ( 0.0000,  0.0000,  0.0000)
  68 O      4.864101    2.197221   20.928201    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.023609    6.648400   21.066182    ( 0.0000,  0.0000,  0.0000)
  70 O      3.834037    8.693301   20.000378    ( 0.0000,  0.0000,  0.0000)
  71 O      1.329986    4.408778   19.927806    ( 0.0000,  0.0000,  0.0000)
  72 O      4.991742    6.271084   20.835971    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:27:59  -5.40   +inf  -266.467062    3             
iter:   2  18:29:02  -6.04  -3.86  -266.466751    3             
iter:   3  18:30:05  -6.53  -4.06  -266.466670    2             
iter:   4  18:31:08  -6.24  -4.14  -266.466424    3             
iter:   5  18:32:11  -7.20  -4.40  -266.466407    2             
iter:   6  18:33:14  -7.09  -4.48  -266.466397    2             
iter:   7  18:34:17  -7.20  -4.80  -266.466450    2             
iter:   8  18:35:20  -7.82  -4.72  -266.466458    2             

Converged after 8 iterations.

Dipole moment: (36.182826, 25.057182, -0.170644) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -621.253209
Potential:     +465.780882
External:        +0.000000
XC:            -121.682083
Entropy (-ST):   -0.550572
Local:          +10.963237
--------------------------
Free energy:   -266.741744
Extrapolated:  -266.466458

Fermi level: -2.45693

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.70448    0.23060
  0   295     -2.66527    0.22232
  0   296     -2.63597    0.21424
  0   297     -2.49449    0.14820

  1   294     -2.76767    0.23930
  1   295     -2.73639    0.23560
  1   296     -2.69706    0.22923
  1   297     -2.57535    0.19143



Forces in eV/Ang:
  0 Cu   -0.00008    0.00214    0.04352
  1 Cu    0.00196   -0.00083    0.04861
  2 Cu   -0.00080   -0.00129    0.04282
  3 Cu    0.00285    0.00072    0.04733
  4 Cu    0.00283    0.00467   -0.00312
  5 Cu    0.00292    0.02395   -0.01284
  6 Cu   -0.00529   -0.00121   -0.01144
  7 Cu   -0.00053    0.02047    0.00445
  8 Cu   -0.01443   -0.00804   -0.00830
  9 Cu   -0.00924   -0.00663   -0.01123
 10 Cu   -0.00328   -0.00488   -0.00715
 11 Cu    0.00268   -0.00389   -0.00074
 12 Cu   -0.01405   -0.01532    0.01306
 13 Cu    0.04836   -0.07243   -0.14525
 14 Cu   -0.01900    0.05725   -0.20867
 15 Cu    0.00403   -0.00705   -0.03176
 16 Cu   -0.00001    0.00183    0.04634
 17 Cu    0.00234    0.00139    0.03949
 18 Cu    0.00005    0.00163    0.04411
 19 Cu    0.00099    0.00043    0.04292
 20 Cu   -0.00462    0.00249   -0.01681
 21 Cu   -0.00377    0.01579   -0.00312
 22 Cu   -0.00870    0.01777   -0.02182
 23 Cu   -0.00068    0.02795   -0.03993
 24 Cu    0.00068    0.00054    0.00554
 25 Cu    0.00455    0.00093   -0.00269
 26 Cu   -0.00126   -0.00126    0.00613
 27 Cu    0.00070   -0.01221    0.01624
 28 Cu    0.00819   -0.01598    0.01974
 29 Cu   -0.00448   -0.01025    0.01468
 30 Cu    0.00252    0.00194    0.04696
 31 Cu   -0.00322   -0.00162    0.04209
 32 Cu   -0.01087    0.02827    0.02180
 33 Cu   -0.00435    0.00961   -0.03541
 34 Cu    0.02140   -0.01313   -0.02505
 35 Cu    0.00554    0.00001   -0.00177
 36 Cu    0.01481   -0.00972    0.03232
 37 Cu   -0.00259    0.00107    0.02787
 38 Cu    0.00183    0.00582    0.04335
 39 Cu   -0.00196    0.00015    0.04619
 40 Cu   -0.00776    0.01660   -0.02809
 41 Cu    0.00467   -0.00239   -0.01338
 42 Cu    0.00773    0.01569   -0.02239
 43 Cu   -0.00468   -0.00018    0.00075
 44 Cu    0.00008   -0.00047    0.00720
 45 Cu   -0.00104    0.00603    0.02845
 46 Cu    0.00008    0.00148    0.02392
 47 Cu   -0.00191   -0.00368    0.01946
 48 H    -0.01481    0.00016    0.00136
 49 H     0.03985    0.01102   -0.02109
 50 H    -0.02301    0.08088   -0.13366
 51 H    -0.08420   -0.06729   -0.22834
 52 H    -0.11440    0.24153    1.34967
 53 H     0.05318   -0.01846   -0.02782
 54 H     0.05488   -0.01818   -0.03320
 55 H    -0.07017    0.05982   -0.13674
 56 H     0.14914   -0.35994   -0.06082
 57 H     0.00651   -0.02933   -0.01850
 58 H     0.01633   -0.03044   -0.00574
 59 H     0.00123   -0.00208   -0.00179
 60 H     0.00919   -0.00827   -0.00342
 61 H     0.02633    0.03103   -0.02371
 62 H     0.01196    0.01605   -0.01141
 63 H     0.05206    0.07842   -0.06269
 64 H    -0.01609    0.04970   -0.02576
 65 O    -0.03697   -0.00430    0.01323
 66 O    -0.06265   -0.35461   -0.39191
 67 O    -0.00007    0.00734    0.00184
 68 O    -0.07476    0.16718   -0.36413
 69 O     0.00498   -0.04948    0.02181
 70 O     0.02511    0.03999    0.01490
 71 O     0.10657   -0.04423   -0.04601
 72 O    -0.02772   -0.02503    0.04890

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H HH      O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
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 |    .------------------.  
 |   /                  /   
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 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165600    1.502565   14.200780    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445753    3.719997   14.193804    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733168    1.502253   14.208162    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017574    3.718059   14.201491    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.302332    4.475913   16.303111    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.994188    2.274912   16.382717    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727369    4.463688   16.306083    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.441028    2.254357   16.323780    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730652    5.939570   14.205919    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016809    8.174696   14.194434    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300257    5.945341   14.201666    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582067    8.178078   14.194279    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586208    6.707992   16.293989    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291268    8.941552   16.302744    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013437    6.707635   16.288383    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.286788    1.503268   14.213664    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582505    3.719957   14.192019    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.150843    4.478022   16.277227    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.578659    2.250054   16.293207    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161631    5.949351   14.191542    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445930    8.174693   14.189207    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726590    8.927877   16.283681    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440124    6.701159   16.289711    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.156721    8.930575   16.281545    ( 0.0000,  0.0000,  0.0000)
  48 H      0.289062    1.238706   20.079888    ( 0.0000,  0.0000,  0.0000)
  49 H      7.205792    2.116158   19.043173    ( 0.0000,  0.0000,  0.0000)
  50 H      5.861720    2.109483   20.806189    ( 0.0000,  0.0000,  0.0000)
  51 H      2.987279    4.058291   19.509643    ( 0.0000,  0.0000,  0.0000)
  52 H      4.024573    3.603406   18.158024    ( 0.0000,  0.0000,  0.0000)
  53 H      0.802162    3.546208   20.050536    ( 0.0000,  0.0000,  0.0000)
  54 H      1.012983    4.720319   19.036542    ( 0.0000,  0.0000,  0.0000)
  55 H      4.503349    1.274030   20.714846    ( 0.0000,  0.0000,  0.0000)
  56 H      4.370749    3.125313   19.963884    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432268    5.796247   20.827162    ( 0.0000,  0.0000,  0.0000)
  58 H      6.692068    6.489201   20.950198    ( 0.0000,  0.0000,  0.0000)
  59 H      2.816859    8.668208   20.059751    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002266    8.745291   19.022585    ( 0.0000,  0.0000,  0.0000)
  61 H      0.613888    7.844524   20.425618    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971979    8.470385   18.990281    ( 0.0000,  0.0000,  0.0000)
  63 H      4.676935    5.558771   20.229691    ( 0.0000,  0.0000,  0.0000)
  64 H      4.524683    7.100215   20.528947    ( 0.0000,  0.0000,  0.0000)
  65 O      7.490737    2.126024   19.996756    ( 0.0000,  0.0000,  0.0000)
  66 O      3.974033    3.892915   19.240451    ( 0.0000,  0.0000,  0.0000)
  67 O      1.094599    8.665102   19.957274    ( 0.0000,  0.0000,  0.0000)
  68 O      4.864925    2.196226   20.929778    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.023451    6.646622   21.066086    ( 0.0000,  0.0000,  0.0000)
  70 O      3.834304    8.692866   19.999947    ( 0.0000,  0.0000,  0.0000)
  71 O      1.331275    4.408043   19.927187    ( 0.0000,  0.0000,  0.0000)
  72 O      4.991880    6.268031   20.835533    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:37:21  -5.15   +inf  -266.467073    3             
iter:   2  18:38:24  -5.27  -3.55  -266.466925    3             
iter:   3  18:39:27  -6.04  -3.71  -266.465715    2             
iter:   4  18:40:30  -6.80  -4.14  -266.465729    2             
iter:   5  18:41:33  -6.45  -4.29  -266.465811    2             
iter:   6  18:42:36  -7.44  -4.34  -266.465767    2             

Converged after 6 iterations.

Dipole moment: (36.183227, 25.052368, -0.171786) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -621.528511
Potential:     +466.040631
External:        +0.000000
XC:            -121.665328
Entropy (-ST):   -0.550541
Local:          +10.962712
--------------------------
Free energy:   -266.741038
Extrapolated:  -266.465767

Fermi level: -2.45807

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.70565    0.23061
  0   295     -2.66638    0.22231
  0   296     -2.63708    0.21423
  0   297     -2.49560    0.14818

  1   294     -2.76885    0.23930
  1   295     -2.73759    0.23560
  1   296     -2.69823    0.22924
  1   297     -2.57634    0.19135


