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

User:   hhkri@x189.nifl.fysik.dtu.dk
Date:   Wed Aug 25 20:56:50 2021
Arch:   x86_64
Pid:    4411
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: -2177581.329703

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: 264.45 MiB
  Calculator: 1165.09 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: 1082.08 MiB
      Arrays psit_nG: 687.63 MiB
      Eigensolver: 368.47 MiB
      Projections: 3.89 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: 74
Number of atomic orbitals: 482
Number of bands in calculation: 361
Bands to converge: occupied states only
Number of valence electrons: 594

... initialized

Initializing position-dependent things.

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

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 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |  H |    H       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     1.144496    1.476000   14.202925    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442514    3.688913   14.181358    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736449    1.475808   14.201116    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.010842    3.692784   14.185386    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.282521    4.430705   16.329264    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.995533    2.196228   16.329498    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.703530    4.434522   16.265499    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.431793    2.195869   16.289902    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729072    5.926291   14.193482    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013910    8.145744   14.190847    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293817    5.907324   14.205356    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578382    8.148583   14.182729    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578609    6.647845   16.274052    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288217    8.854129   16.300204    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.004924    6.650017   16.307309    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297022    1.463756   14.197292    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578842    3.692811   14.187869    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.159253    4.435533   16.253290    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.579222    2.197072   16.339850    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157854    5.924464   14.182227    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441044    8.143938   14.181056    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718709    8.877026   16.270242    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432991    6.657727   16.297457    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145458    8.873140   16.265951    ( 0.0000,  0.0000,  0.0000)
  48 H      0.414517    1.720359   19.782986    ( 0.0000,  0.0000,  0.0000)
  49 H      6.569843    2.866686   17.591178    ( 0.0000,  0.0000,  0.0000)
  50 H      6.576583    2.450014   20.046435    ( 0.0000,  0.0000,  0.0000)
  51 H      3.009697    4.617199   19.666618    ( 0.0000,  0.0000,  0.0000)
  52 H      4.177019    4.567657   18.577764    ( 0.0000,  0.0000,  0.0000)
  53 H      0.776515    3.857647   19.692485    ( 0.0000,  0.0000,  0.0000)
  54 H      1.369565    4.772346   18.537078    ( 0.0000,  0.0000,  0.0000)
  55 H      4.735097    1.514007   20.204313    ( 0.0000,  0.0000,  0.0000)
  56 H      4.677807    3.125474   20.222956    ( 0.0000,  0.0000,  0.0000)
  57 H      0.363477    6.059316   19.672965    ( 0.0000,  0.0000,  0.0000)
  58 H      7.360728    6.960443   18.565222    ( 0.0000,  0.0000,  0.0000)
  59 H      6.125004    6.794681   20.124290    ( 0.0000,  0.0000,  0.0000)
  60 H      3.031359    8.963455   19.646275    ( 0.0000,  0.0000,  0.0000)
  61 H      4.209755    8.945887   18.568627    ( 0.0000,  0.0000,  0.0000)
  62 H      0.821350    8.326416   19.704452    ( 0.0000,  0.0000,  0.0000)
  63 H      1.329368    9.266632   18.557171    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659351    5.913445   20.088170    ( 0.0000,  0.0000,  0.0000)
  65 H      4.642093    7.628861   20.090342    ( 0.0000,  0.0000,  0.0000)
  66 O      7.612003    2.563717   19.598850    ( 0.0000,  0.0000,  0.0000)
  67 O      4.030201    4.602420   19.576528    ( 0.0000,  0.0000,  0.0000)
  68 O      1.365172    0.263382   19.560778    ( 0.0000,  0.0000,  0.0000)
  69 O      5.183333    2.330276   20.590651    ( 0.0000,  0.0000,  0.0000)
  70 O      7.502234    6.912731   19.567930    ( 0.0000,  0.0000,  0.0000)
  71 O      4.052045    8.921268   19.566938    ( 0.0000,  0.0000,  0.0000)
  72 O      1.333767    4.733891   19.546123    ( 0.0000,  0.0000,  0.0000)
  73 O      5.124208    6.772531   20.477135    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:59:26  +0.57   +inf  -317.939608    2             
iter:   2  21:00:29  -1.44  -1.13  -306.286140    36            
iter:   3  21:01:33  -0.80  -1.17  -357.800697    39            
iter:   4  21:02:37  -0.35  -1.08  -327.897162    36            
iter:   5  21:03:40  -1.64  -1.39  -292.190128    33            
iter:   6  21:04:44  -1.68  -1.53  -277.127779    4             
iter:   7  21:05:48  -1.26  -1.68  -292.108002    38            
iter:   8  21:06:51  -1.24  -1.48  -279.145714    34            
iter:   9  21:07:55  -1.16  -1.69  -271.622073    36            
iter:  10  21:08:59  -2.92  -1.97  -270.425853    4             
iter:  11  21:10:02  -2.33  -2.07  -270.487866    3             
iter:  12  21:11:06  -3.13  -2.29  -270.049661    3             
iter:  13  21:12:10  -3.95  -2.46  -270.004272    3             
iter:  14  21:13:13  -3.18  -2.54  -269.937248    4             
iter:  15  21:14:17  -4.67  -2.90  -269.932851    3             
iter:  16  21:15:21  -4.44  -2.94  -269.931245    3             
iter:  17  21:16:24  -5.02  -2.99  -269.928439    3             
iter:  18  21:17:28  -5.32  -3.04  -269.929456    2             
iter:  19  21:18:32  -4.78  -3.06  -269.928067    3             
iter:  20  21:19:35  -4.84  -3.22  -269.925517    3             
iter:  21  21:20:39  -6.01  -3.59  -269.924543    2             
iter:  22  21:21:43  -5.33  -3.73  -269.923649    3             
iter:  23  21:22:46  -6.42  -3.93  -269.923604    3             
iter:  24  21:23:50  -6.67  -4.00  -269.923618    2             
iter:  25  21:24:54  -6.38  -4.07  -269.923537    3             
iter:  26  21:25:57  -6.57  -4.24  -269.923594    2             
iter:  27  21:27:01  -7.49  -4.34  -269.923593    2             

Converged after 27 iterations.

Dipole moment: (42.736546, -10.730844, 0.112333) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -616.819908
Potential:     +461.808442
External:        +0.000000
XC:            -125.658466
Entropy (-ST):   -0.520395
Local:          +11.006537
--------------------------
Free energy:   -270.183791
Extrapolated:  -269.923593

Fermi level: -2.23680

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.49881    0.23304
  0   296     -2.46323    0.22647
  0   297     -2.32258    0.17555
  0   298     -1.99601    0.02064

  1   295     -2.56043    0.24054
  1   296     -2.51855    0.23590
  1   297     -2.42009    0.21553
  1   298     -2.33347    0.18112



Forces in eV/Ang:
  0 Cu    0.00181   -0.00565    0.03735
  1 Cu   -0.00621   -0.00219    0.05019
  2 Cu    0.00188   -0.00532    0.04019
  3 Cu    0.00184    0.00088    0.03101
  4 Cu   -0.00884   -0.01701   -0.07415
  5 Cu   -0.00985    0.01689    0.04742
  6 Cu   -0.00690   -0.02390   -0.04609
  7 Cu   -0.00881   -0.00951   -0.05420
  8 Cu   -0.02722    0.01700    0.04694
  9 Cu   -0.02264    0.00052    0.00778
 10 Cu    0.02894    0.00677    0.01429
 11 Cu    0.01913   -0.00874    0.03896
 12 Cu    0.07055   -0.36103    0.31644
 13 Cu    0.29929    0.12085    0.25682
 14 Cu   -0.00795    0.00243   -0.03407
 15 Cu    0.05482    0.00220   -0.04287
 16 Cu   -0.00123    0.00356    0.04906
 17 Cu    0.01156   -0.00008    0.04057
 18 Cu    0.00427    0.00514    0.03228
 19 Cu   -0.01199    0.00106    0.04077
 20 Cu   -0.01503   -0.03863   -0.01442
 21 Cu   -0.00332    0.00524   -0.05917
 22 Cu   -0.01734    0.00136   -0.06541
 23 Cu   -0.00244    0.00698   -0.00411
 24 Cu   -0.00292    0.00757    0.00182
 25 Cu    0.00437   -0.02737    0.02221
 26 Cu   -0.00347    0.01198    0.00415
 27 Cu    0.00661    0.01980   -0.02971
 28 Cu   -0.00503   -0.02553   -0.03548
 29 Cu   -0.00093   -0.00691   -0.01462
 30 Cu   -0.00156    0.00029    0.05023
 31 Cu    0.00543   -0.00071    0.04600
 32 Cu    0.00294    0.00432   -0.07070
 33 Cu   -0.00434   -0.02076   -0.07687
 34 Cu   -0.00156    0.00756   -0.00131
 35 Cu    0.00287   -0.00126   -0.01488
 36 Cu    0.02767    0.02436   -0.04813
 37 Cu   -0.24378    0.16200    0.32895
 38 Cu   -0.00033    0.00500    0.04202
 39 Cu    0.00204    0.00630    0.05521
 40 Cu   -0.00957   -0.00296   -0.06720
 41 Cu    0.00654   -0.01034   -0.05437
 42 Cu    0.00634    0.00131   -0.03008
 43 Cu   -0.00241   -0.00558    0.01001
 44 Cu    0.00885   -0.00582   -0.00787
 45 Cu   -0.00994   -0.01225   -0.02444
 46 Cu    0.00043    0.00320   -0.01196
 47 Cu    0.01917   -0.02596   -0.05203
 48 H    -0.28793    0.22997    0.04284
 49 H    -0.24811    0.12135   -1.16111
 50 H     1.81927    0.09135   -0.68145
 51 H    -0.05138    0.00406    0.01749
 52 H    -0.01165   -0.00343    0.15739
 53 H    -0.20642   -0.26749    0.00813
 54 H    -0.00930   -0.01609    0.16449
 55 H     0.11339    0.25376    0.09093
 56 H     0.15857   -0.30016    0.11088
 57 H     0.02521   -0.05676    0.02045
 58 H     0.01771   -0.00383    0.11045
 59 H    -0.06245   -0.01183    0.04015
 60 H    -0.04418    0.00957    0.01517
 61 H    -0.02086    0.00149    0.13705
 62 H     0.02560    0.04875    0.01124
 63 H    -0.01672    0.01412    0.11326
 64 H     0.00187   -0.01314    0.02790
 65 H    -0.00297    0.00897    0.02361
 66 O    -1.51997   -0.01785    0.90250
 67 O     0.04082    0.08390   -0.18404
 68 O     0.11788   -0.31895   -0.11278
 69 O    -0.12517    0.05472    0.10467
 70 O    -0.02240    0.12589   -0.12335
 71 O     0.01370   -0.09241   -0.16082
 72 O     0.05070    0.01893   -0.17357
 73 O     0.05098    0.00506   -0.07622

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        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |  H |    H       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     1.144351    1.475983   14.203328    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442273    3.688814   14.181594    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736650    1.475714   14.201295    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011062    3.692559   14.185984    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.283271    4.426769   16.332518    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.998639    2.197257   16.332097    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.703597    4.434245   16.265514    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.432337    2.195674   16.289781    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729034    5.926211   14.193557    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013880    8.145672   14.191018    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293862    5.907008   14.205597    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578335    8.148573   14.182928    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578655    6.647860   16.274039    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288155    8.853838   16.300229    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.004933    6.649744   16.307422    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296978    1.463707   14.197374    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578855    3.692705   14.187821    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.159400    4.435450   16.253225    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.576758    2.198503   16.342766    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157826    5.924257   14.182470    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441131    8.143745   14.181138    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718603    8.876700   16.270295    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432981    6.657438   16.297576    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145659    8.872703   16.265727    ( 0.0000,  0.0000,  0.0000)
  48 H      0.410965    1.722755   19.782142    ( 0.0000,  0.0000,  0.0000)
  49 H      6.575194    2.865515   17.588998    ( 0.0000,  0.0000,  0.0000)
  50 H      6.590667    2.450150   20.039677    ( 0.0000,  0.0000,  0.0000)
  51 H      3.009424    4.616710   19.666579    ( 0.0000,  0.0000,  0.0000)
  52 H      4.176945    4.566662   18.578904    ( 0.0000,  0.0000,  0.0000)
  53 H      0.774702    3.856512   19.692470    ( 0.0000,  0.0000,  0.0000)
  54 H      1.369637    4.773403   18.538536    ( 0.0000,  0.0000,  0.0000)
  55 H      4.735956    1.515865   20.203690    ( 0.0000,  0.0000,  0.0000)
  56 H      4.678982    3.122581   20.222526    ( 0.0000,  0.0000,  0.0000)
  57 H      0.363570    6.059971   19.672998    ( 0.0000,  0.0000,  0.0000)
  58 H      7.360840    6.961603   18.566016    ( 0.0000,  0.0000,  0.0000)
  59 H      6.124772    6.794860   20.123984    ( 0.0000,  0.0000,  0.0000)
  60 H      3.030935    8.964078   19.646436    ( 0.0000,  0.0000,  0.0000)
  61 H      4.209263    8.945683   18.569657    ( 0.0000,  0.0000,  0.0000)
  62 H      0.821404    8.328269   19.704350    ( 0.0000,  0.0000,  0.0000)
  63 H      1.329772    9.267562   18.557924    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659842    5.913162   20.088105    ( 0.0000,  0.0000,  0.0000)
  65 H      4.642005    7.628555   20.090360    ( 0.0000,  0.0000,  0.0000)
  66 O      7.595403    2.563573   19.607419    ( 0.0000,  0.0000,  0.0000)
  67 O      4.030798    4.602085   19.574447    ( 0.0000,  0.0000,  0.0000)
  68 O      1.366168    0.261547   19.559463    ( 0.0000,  0.0000,  0.0000)
  69 O      5.181726    2.330528   20.590180    ( 0.0000,  0.0000,  0.0000)
  70 O      7.501706    6.915047   19.566546    ( 0.0000,  0.0000,  0.0000)
  71 O      4.052147    8.920500   19.565181    ( 0.0000,  0.0000,  0.0000)
  72 O      1.334412    4.735250   19.544336    ( 0.0000,  0.0000,  0.0000)
  73 O      5.124944    6.772391   20.476000    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:35:16  -3.48   +inf  -270.089822    4             
iter:   2  21:36:20  -3.55  -2.72  -270.050974    3             
iter:   3  21:37:23  -4.24  -2.84  -270.003440    3             
iter:   4  21:38:27  -4.47  -3.23  -269.994541    3             
iter:   5  21:39:31  -4.64  -3.49  -269.992239    3             
iter:   6  21:40:34  -5.25  -3.47  -269.990851    2             
iter:   7  21:41:38  -4.96  -3.88  -269.991761    2             
iter:   8  21:42:42  -6.18  -3.72  -269.991123    2             
iter:   9  21:43:46  -5.49  -3.80  -269.990427    3             
iter:  10  21:44:49  -6.49  -4.33  -269.990439    2             
iter:  11  21:45:53  -6.34  -4.38  -269.990395    2             
iter:  12  21:46:57  -7.56  -4.43  -269.990410    2             

Converged after 12 iterations.

Dipole moment: (43.544791, -10.639468, 0.106943) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -615.545960
Potential:     +460.944171
External:        +0.000000
XC:            -126.121510
Entropy (-ST):   -0.520467
Local:          +10.993122
--------------------------
Free energy:   -270.250644
Extrapolated:  -269.990410

Fermi level: -2.23972

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.50201    0.23308
  0   296     -2.46630    0.22650
  0   297     -2.32558    0.17559
  0   298     -1.99900    0.02066

  1   295     -2.56342    0.24055
  1   296     -2.52187    0.23596
  1   297     -2.42324    0.21560
  1   298     -2.33630    0.18107



Forces in eV/Ang:
  0 Cu    0.00191   -0.00739    0.03842
  1 Cu   -0.00612   -0.00266    0.05175
  2 Cu    0.00198   -0.00662    0.04152
  3 Cu    0.00161    0.00050    0.03315
  4 Cu   -0.00827   -0.01674   -0.07182
  5 Cu   -0.00988    0.01586    0.04725
  6 Cu   -0.00753   -0.02372   -0.04479
  7 Cu   -0.00906   -0.01052   -0.05345
  8 Cu   -0.03044    0.01878    0.04852
  9 Cu   -0.02138    0.00020    0.00429
 10 Cu    0.03154    0.00855    0.01604
 11 Cu    0.02122   -0.00864    0.04144
 12 Cu    0.06988   -0.32855    0.29955
 13 Cu    0.27378    0.10613    0.24163
 14 Cu   -0.00308   -0.00068   -0.03588
 15 Cu    0.05028    0.00322   -0.04026
 16 Cu   -0.00139    0.00476    0.05037
 17 Cu    0.01173    0.00048    0.04176
 18 Cu    0.00454    0.00650    0.03372
 19 Cu   -0.01256    0.00165    0.04199
 20 Cu   -0.01508   -0.03881   -0.01435
 21 Cu   -0.00328    0.00543   -0.05737
 22 Cu   -0.01728    0.00244   -0.06492
 23 Cu   -0.00137    0.00557   -0.00677
 24 Cu   -0.00190    0.00708   -0.00134
 25 Cu    0.00454   -0.03129    0.02580
 26 Cu   -0.00369    0.01186    0.00081
 27 Cu    0.00280    0.01185   -0.02939
 28 Cu   -0.00222   -0.02099   -0.03538
 29 Cu    0.00449   -0.01459   -0.01394
 30 Cu   -0.00174   -0.00091    0.05141
 31 Cu    0.00552   -0.00122    0.04741
 32 Cu    0.00325    0.00346   -0.06944
 33 Cu   -0.00435   -0.02106   -0.07595
 34 Cu    0.00003    0.00972    0.00278
 35 Cu    0.00037   -0.00244   -0.01053
 36 Cu    0.02400    0.02034   -0.04984
 37 Cu   -0.20743    0.13808    0.29440
 38 Cu   -0.00045    0.00610    0.04348
 39 Cu    0.00244    0.00719    0.05596
 40 Cu   -0.00909   -0.00321   -0.06735
 41 Cu    0.00608   -0.01047   -0.05496
 42 Cu    0.00623    0.00236   -0.03014
 43 Cu   -0.00370   -0.00519    0.00700
 44 Cu    0.00807   -0.00449   -0.01167
 45 Cu   -0.00500   -0.00559   -0.02680
 46 Cu   -0.00009    0.00238   -0.01347
 47 Cu    0.01201   -0.01557   -0.05106
 48 H    -0.37789    0.29927    0.03444
 49 H    -0.26060    0.13090   -1.14166
 50 H     1.43343    0.04300   -0.47980
 51 H     0.00223    0.00431    0.00514
 52 H     0.00084   -0.00543    0.05164
 53 H    -0.15419   -0.12851   -0.00897
 54 H    -0.00520   -0.01130    0.04132
 55 H     0.07540    0.22059    0.08251
 56 H     0.09634   -0.22841    0.08184
 57 H    -0.01035    0.00029    0.00857
 58 H     0.00627    0.00065    0.03537
 59 H    -0.04821   -0.00841    0.02901
 60 H    -0.00567    0.00412    0.00628
 61 H    -0.00907    0.00172    0.04908
 62 H    -0.01926   -0.02123    0.01463
 63 H    -0.01814    0.00796    0.04855
 64 H     0.00200   -0.01792    0.02003
 65 H    -0.00301    0.01526    0.01495
 66 O    -0.84586   -0.04741    0.62905
 67 O    -0.03210    0.10822   -0.05293
 68 O     0.14090   -0.18940   -0.04295
 69 O    -0.14281   -0.00886    0.20555
 70 O     0.03314    0.05349   -0.02489
 71 O    -0.03712   -0.10562   -0.04998
 72 O    -0.05136   -0.14287   -0.01208
 73 O     0.02493    0.00039   -0.05267

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |  H |    H       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     1.144008    1.475985   14.204170    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441796    3.688619   14.182021    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737094    1.475556   14.201673    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011533    3.692115   14.187209    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.284787    4.419207   16.338908    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.004600    2.199169   16.337162    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.703776    4.433672   16.265496    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.433396    2.195309   16.289537    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728969    5.926048   14.193667    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013830    8.145534   14.191314    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293957    5.906328   14.206122    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578239    8.148564   14.183280    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578707    6.647818   16.273990    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288061    8.853301   16.300250    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.005009    6.649124   16.307638    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296909    1.463642   14.197581    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578854    3.692484   14.187764    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.159667    4.435263   16.253038    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.572120    2.201192   16.348431    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157753    5.923852   14.182918    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441298    8.143380   14.181247    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718442    8.876131   16.270351    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432957    6.656869   16.297782    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145987    8.871943   16.265256    ( 0.0000,  0.0000,  0.0000)
  48 H      0.402770    1.728405   19.780412    ( 0.0000,  0.0000,  0.0000)
  49 H      6.585392    2.863378   17.583946    ( 0.0000,  0.0000,  0.0000)
  50 H      6.615207    2.449946   20.028275    ( 0.0000,  0.0000,  0.0000)
  51 H      3.009451    4.615765   19.666376    ( 0.0000,  0.0000,  0.0000)
  52 H      4.176929    4.564701   18.580081    ( 0.0000,  0.0000,  0.0000)
  53 H      0.771575    3.855622   19.692250    ( 0.0000,  0.0000,  0.0000)
  54 H      1.369814    4.775500   18.540143    ( 0.0000,  0.0000,  0.0000)
  55 H      4.737309    1.519343   20.202464    ( 0.0000,  0.0000,  0.0000)
  56 H      4.680718    3.117480   20.221464    ( 0.0000,  0.0000,  0.0000)
  57 H      0.363373    6.061837   19.672946    ( 0.0000,  0.0000,  0.0000)
  58 H      7.360944    6.963907   18.566824    ( 0.0000,  0.0000,  0.0000)
  59 H      6.124425    6.795235   20.123299    ( 0.0000,  0.0000,  0.0000)
  60 H      3.030501    8.965238   19.646661    ( 0.0000,  0.0000,  0.0000)
  61 H      4.208418    8.945290   18.570799    ( 0.0000,  0.0000,  0.0000)
  62 H      0.821031    8.331134   19.704199    ( 0.0000,  0.0000,  0.0000)
  63 H      1.330525    9.269315   18.558773    ( 0.0000,  0.0000,  0.0000)
  64 H      4.660804    5.912547   20.087915    ( 0.0000,  0.0000,  0.0000)
  65 H      4.641832    7.628040   20.090317    ( 0.0000,  0.0000,  0.0000)
  66 O      7.569361    2.562971   19.621799    ( 0.0000,  0.0000,  0.0000)
  67 O      4.031167    4.601772   19.571698    ( 0.0000,  0.0000,  0.0000)
  68 O      1.368475    0.259165   19.557579    ( 0.0000,  0.0000,  0.0000)
  69 O      5.178349    2.330357   20.590454    ( 0.0000,  0.0000,  0.0000)
  70 O      7.501284    6.918853   19.564845    ( 0.0000,  0.0000,  0.0000)
  71 O      4.051784    8.918769   19.562859    ( 0.0000,  0.0000,  0.0000)
  72 O      1.334564    4.736123   19.542512    ( 0.0000,  0.0000,  0.0000)
  73 O      5.126127    6.772072   20.473989    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:49:08  -3.02   +inf  -270.335597    4             
iter:   2  21:50:12  -3.10  -2.50  -270.225627    4             
iter:   3  21:51:16  -3.76  -2.61  -270.091123    3             
iter:   4  21:52:19  -3.98  -3.00  -270.061809    4             
iter:   5  21:53:23  -4.14  -3.27  -270.055850    3             
iter:   6  21:54:26  -5.01  -3.23  -270.051430    3             
iter:   7  21:55:30  -4.38  -3.56  -270.053882    3             
iter:   8  21:56:34  -5.72  -3.46  -270.051663    3             
iter:   9  21:57:37  -5.08  -3.56  -270.049766    3             
iter:  10  21:58:41  -6.16  -4.15  -270.049747    3             
iter:  11  21:59:44  -6.32  -4.10  -270.049684    2             
iter:  12  22:00:48  -6.29  -4.34  -270.049765    2             
iter:  13  22:01:51  -6.52  -4.21  -270.049810    2             
iter:  14  22:02:55  -6.89  -4.52  -270.049765    2             
iter:  15  22:03:59  -6.52  -4.62  -270.049733    2             
iter:  16  22:05:02  -7.68  -4.84  -270.049727    2             

Converged after 16 iterations.

Dipole moment: (44.585332, -10.436831, 0.092233) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -613.258036
Potential:     +459.274903
External:        +0.000000
XC:            -126.778144
Entropy (-ST):   -0.520496
Local:          +10.971798
--------------------------
Free energy:   -270.309975
Extrapolated:  -270.049727

Fermi level: -2.25171

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.51437    0.23314
  0   296     -2.47815    0.22647
  0   297     -2.33715    0.17537
  0   298     -2.01150    0.02075

  1   295     -2.57566    0.24057
  1   296     -2.53459    0.23605
  1   297     -2.43485    0.21548
  1   298     -2.34806    0.18096



Forces in eV/Ang:
  0 Cu    0.00209   -0.00646    0.03459
  1 Cu   -0.00608   -0.00222    0.04802
  2 Cu    0.00185   -0.00558    0.03774
  3 Cu    0.00154    0.00081    0.02936
  4 Cu   -0.00812   -0.01632   -0.06774
  5 Cu   -0.01039    0.01772    0.05068
  6 Cu   -0.00869   -0.02356   -0.04430
  7 Cu   -0.00934   -0.01006   -0.05258
  8 Cu   -0.02928    0.01960    0.05397
  9 Cu   -0.01708   -0.00047    0.00236
 10 Cu    0.03091    0.01050    0.02489
 11 Cu    0.01685   -0.00648    0.04157
 12 Cu    0.06599   -0.26538    0.27078
 13 Cu    0.21880    0.07809    0.21770
 14 Cu   -0.00374    0.00178   -0.03912
 15 Cu    0.04927    0.00126   -0.04045
 16 Cu   -0.00152    0.00408    0.04653
 17 Cu    0.01137    0.00011    0.03791
 18 Cu    0.00459    0.00571    0.02983
 19 Cu   -0.01246    0.00124    0.03827
 20 Cu   -0.01509   -0.03930   -0.01147
 21 Cu   -0.00309    0.00359   -0.05440
 22 Cu   -0.01745    0.00201   -0.06439
 23 Cu   -0.00118    0.00486   -0.00349
 24 Cu   -0.00186    0.00374    0.00128
 25 Cu    0.00332   -0.03356    0.03588
 26 Cu   -0.00294    0.00877    0.00133
 27 Cu    0.00029    0.00365   -0.03257
 28 Cu   -0.00119   -0.02523   -0.03587
 29 Cu    0.00783   -0.02249   -0.01787
 30 Cu   -0.00178   -0.00020    0.04747
 31 Cu    0.00548   -0.00086    0.04335
 32 Cu    0.00403    0.00390   -0.06817
 33 Cu   -0.00331   -0.02198   -0.07521
 34 Cu    0.00092    0.00749    0.00339
 35 Cu    0.00191   -0.00182   -0.00965
 36 Cu    0.02882    0.02201   -0.04897
 37 Cu   -0.13075    0.09063    0.23072
 38 Cu   -0.00037    0.00502    0.03954
 39 Cu    0.00275    0.00667    0.05207
 40 Cu   -0.00959   -0.00304   -0.06523
 41 Cu    0.00657   -0.01046   -0.05369
 42 Cu    0.00618    0.00088   -0.02880
 43 Cu   -0.00269   -0.00236    0.00757
 44 Cu    0.00739   -0.00183   -0.00696
 45 Cu   -0.00360   -0.00216   -0.03079
 46 Cu    0.00134    0.00433   -0.01401
 47 Cu    0.01104   -0.00880   -0.04833
 48 H    -0.46827    0.30875    0.05083
 49 H    -0.29181    0.15104   -1.07851
 50 H     0.43449   -0.08793    0.00575
 51 H     0.05432    0.00447   -0.00695
 52 H     0.01472   -0.00610   -0.07518
 53 H    -0.08881    0.06061   -0.02537
 54 H    -0.00268   -0.01094   -0.09014
 55 H     0.00387    0.13321    0.05829
 56 H     0.00090   -0.10520    0.03713
 57 H    -0.04966    0.06421   -0.00124
 58 H    -0.00673    0.00651   -0.05237
 59 H    -0.02485   -0.00278    0.01632
 60 H     0.02736   -0.00568   -0.00281
 61 H     0.00473    0.00130   -0.05704
 62 H    -0.07066   -0.10213    0.01848
 63 H    -0.02071   -0.00282   -0.03220
 64 H    -0.00060   -0.02731    0.00922
 65 H    -0.00635    0.02914    0.00207
 66 O     0.42811    0.02238    0.06876
 67 O    -0.09287    0.13462    0.08871
 68 O     0.14865   -0.02670    0.03601
 69 O    -0.13318   -0.07061    0.34431
 70 O     0.09431   -0.01889    0.07711
 71 O    -0.07059   -0.12226    0.06933
 72 O    -0.16397   -0.31954    0.14811
 73 O    -0.00866   -0.00584   -0.01846

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |  H |    H       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     1.143438    1.476060   14.205573    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441122    3.688332   14.182599    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737809    1.475385   14.202368    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012212    3.691492   14.189067    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.287074    4.408683   16.348257    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.012826    2.201669   16.344507    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.704039    4.432876   16.265323    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.435006    2.194777   16.289086    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728882    5.925817   14.193833    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013759    8.145311   14.191751    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294089    5.905237   14.207078    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578102    8.148545   14.183776    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578737    6.647651   16.273801    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287946    8.852453   16.300177    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.005197    6.648072   16.307861    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296836    1.463558   14.197915    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578864    3.692164   14.187687    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.160148    4.435054   16.252645    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.566055    2.204728   16.356488    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157646    5.923301   14.183564    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441545    8.142891   14.181413    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718241    8.875384   16.270295    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432941    6.656090   16.298023    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146444    8.870951   16.264485    ( 0.0000,  0.0000,  0.0000)
  48 H      0.388505    1.737677   19.778154    ( 0.0000,  0.0000,  0.0000)
  49 H      6.599016    2.860837   17.574586    ( 0.0000,  0.0000,  0.0000)
  50 H      6.639018    2.447866   20.018143    ( 0.0000,  0.0000,  0.0000)
  51 H      3.010413    4.614445   19.665890    ( 0.0000,  0.0000,  0.0000)
  52 H      4.177144    4.561890   18.579784    ( 0.0000,  0.0000,  0.0000)
  53 H      0.767804    3.857082   19.691612    ( 0.0000,  0.0000,  0.0000)
  54 H      1.370098    4.778466   18.540286    ( 0.0000,  0.0000,  0.0000)
  55 H      4.738354    1.523618   20.200605    ( 0.0000,  0.0000,  0.0000)
  56 H      4.681945    3.111519   20.219479    ( 0.0000,  0.0000,  0.0000)
  57 H      0.362395    6.065568   19.672713    ( 0.0000,  0.0000,  0.0000)
  58 H      7.360888    6.967269   18.566602    ( 0.0000,  0.0000,  0.0000)
  59 H      6.124166    6.795829   20.122194    ( 0.0000,  0.0000,  0.0000)
  60 H      3.030465    8.966740   19.646838    ( 0.0000,  0.0000,  0.0000)
  61 H      4.207428    8.944733   18.570790    ( 0.0000,  0.0000,  0.0000)
  62 H      0.819588    8.333783   19.704089    ( 0.0000,  0.0000,  0.0000)
  63 H      1.331501    9.271654   18.558785    ( 0.0000,  0.0000,  0.0000)
  64 H      4.662141    5.911486   20.087525    ( 0.0000,  0.0000,  0.0000)
  65 H      4.641535    7.627560   20.090090    ( 0.0000,  0.0000,  0.0000)
  66 O      7.549614    2.562810   19.635410    ( 0.0000,  0.0000,  0.0000)
  67 O      4.030475    4.602050   19.570074    ( 0.0000,  0.0000,  0.0000)
  68 O      1.372344    0.257996   19.556118    ( 0.0000,  0.0000,  0.0000)
  69 O      5.173352    2.329017   20.593559    ( 0.0000,  0.0000,  0.0000)
  70 O      7.501820    6.923129   19.564122    ( 0.0000,  0.0000,  0.0000)
  71 O      4.050506    8.915742   19.561470    ( 0.0000,  0.0000,  0.0000)
  72 O      1.332713    4.734015   19.542692    ( 0.0000,  0.0000,  0.0000)
  73 O      5.127315    6.771517   20.471549    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:07:25  -2.92   +inf  -270.439281    3             
iter:   2  22:08:29  -2.96  -2.44  -270.285993    4             
iter:   3  22:09:32  -3.63  -2.54  -270.093474    3             
iter:   4  22:10:36  -3.88  -2.98  -270.059336    4             
iter:   5  22:11:40  -4.11  -3.25  -270.052746    3             
iter:   6  22:12:43  -4.88  -3.20  -270.047373    3             
iter:   7  22:13:47  -4.32  -3.54  -270.050404    2             
iter:   8  22:14:51  -5.51  -3.48  -270.048021    3             
iter:   9  22:15:54  -4.96  -3.52  -270.045787    3             
iter:  10  22:16:58  -5.71  -3.92  -270.045518    2             
iter:  11  22:18:02  -6.19  -4.09  -270.045359    2             
iter:  12  22:19:06  -5.97  -4.20  -270.045438    2             
iter:  13  22:20:09  -6.40  -4.20  -270.045522    2             
iter:  14  22:21:13  -7.27  -4.38  -270.045469    2             
iter:  15  22:22:16  -6.45  -4.48  -270.045393    2             
iter:  16  22:23:20  -7.26  -4.69  -270.045402    2             
iter:  17  22:24:24  -7.41  -4.81  -270.045420    2             

Converged after 17 iterations.

Dipole moment: (45.219794, -10.081912, 0.073009) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -610.650712
Potential:     +457.384642
External:        +0.000000
XC:            -127.485175
Entropy (-ST):   -0.520656
Local:          +10.966152
--------------------------
Free energy:   -270.305748
Extrapolated:  -270.045420

Fermi level: -2.26624

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52959    0.23325
  0   296     -2.49249    0.22643
  0   297     -2.35118    0.17511
  0   298     -2.02656    0.02085

  1   295     -2.59053    0.24060
  1   296     -2.54985    0.23615
  1   297     -2.44898    0.21536
  1   298     -2.36234    0.18083



Forces in eV/Ang:
  0 Cu    0.00257   -0.00653    0.03623
  1 Cu   -0.00605   -0.00218    0.05022
  2 Cu    0.00154   -0.00526    0.03976
  3 Cu    0.00123    0.00130    0.03167
  4 Cu   -0.00711   -0.01547   -0.06165
  5 Cu   -0.01106    0.01848    0.05444
  6 Cu   -0.01002   -0.02338   -0.04113
  7 Cu   -0.00927   -0.01035   -0.05013
  8 Cu   -0.03101    0.02162    0.05653
  9 Cu   -0.01163   -0.00126   -0.00374
 10 Cu    0.03334    0.01431    0.03178
 11 Cu    0.01554   -0.00505    0.04204
 12 Cu    0.05898   -0.17695    0.23090
 13 Cu    0.14628    0.03989    0.18326
 14 Cu    0.00338    0.00013   -0.03558
 15 Cu    0.04509    0.00148   -0.03295
 16 Cu   -0.00157    0.00406    0.04876
 17 Cu    0.01128    0.00003    0.04009
 18 Cu    0.00462    0.00559    0.03173
 19 Cu   -0.01263    0.00128    0.04039
 20 Cu   -0.01491   -0.04004   -0.00825
 21 Cu   -0.00262    0.00190   -0.04928
 22 Cu   -0.01744    0.00238   -0.06237
 23 Cu    0.00015    0.00251   -0.00484
 24 Cu   -0.00028    0.00102   -0.00078
 25 Cu    0.00226   -0.03892    0.04431
 26 Cu   -0.00297    0.00641   -0.00304
 27 Cu   -0.00641   -0.00978   -0.02854
 28 Cu    0.00110   -0.02317   -0.03325
 29 Cu    0.01589   -0.03555   -0.01699
 30 Cu   -0.00195   -0.00016    0.04962
 31 Cu    0.00570   -0.00080    0.04506
 32 Cu    0.00475    0.00393   -0.06479
 33 Cu   -0.00304   -0.02298   -0.07339
 34 Cu    0.00282    0.00794    0.00750
 35 Cu   -0.00003   -0.00263   -0.00564
 36 Cu    0.02820    0.01832   -0.04034
 37 Cu   -0.01532    0.01682    0.13355
 38 Cu   -0.00033    0.00461    0.04175
 39 Cu    0.00305    0.00651    0.05378
 40 Cu   -0.00969   -0.00346   -0.06265
 41 Cu    0.00649   -0.01076   -0.05267
 42 Cu    0.00567    0.00061   -0.02699
 43 Cu   -0.00288    0.00003    0.00210
 44 Cu    0.00590    0.00097   -0.00901
 45 Cu    0.00528    0.00736   -0.03027
 46 Cu    0.00281    0.00394   -0.01342
 47 Cu    0.00264    0.00563   -0.04224
 48 H    -0.34368    0.08053    0.09952
 49 H    -0.34200    0.18487   -0.97610
 50 H    -0.90022   -0.24464    0.60034
 51 H     0.04064    0.00259   -0.00666
 52 H     0.01253   -0.00203   -0.10482
 53 H    -0.07157    0.12702   -0.02796
 54 H    -0.01043   -0.02567   -0.08097
 55 H    -0.08150   -0.00451    0.02157
 56 H    -0.07650    0.01015    0.00765
 57 H    -0.05620    0.07671    0.00048
 58 H    -0.00729    0.00853   -0.06789
 59 H    -0.00745    0.00047    0.00953
 60 H     0.00605   -0.01680   -0.00515
 61 H     0.00586   -0.00323   -0.08498
 62 H    -0.06060   -0.10533    0.01083
 63 H    -0.01848   -0.01089   -0.06057
 64 H    -0.00752   -0.03284   -0.00078
 65 H    -0.01515    0.04034   -0.01093
 66 O     1.76658    0.36045   -0.61814
 67 O    -0.06926    0.14448    0.11914
 68 O     0.10028    0.04027    0.07272
 69 O    -0.09411   -0.06945    0.45693
 70 O     0.10782   -0.04101    0.09027
 71 O    -0.03189   -0.12613    0.10074
 72 O    -0.18666   -0.34825    0.14141
 73 O    -0.03196   -0.00955    0.01533

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|    H           H |  
 |   H|O      HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |  H |    H       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     1.142613    1.476254   14.207541    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440337    3.687962   14.183219    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738812    1.475268   14.203433    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013067    3.690740   14.191492    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.289983    4.396686   16.359768    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022088    2.204189   16.353426    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.704458    4.431890   16.265004    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.437075    2.194122   16.288495    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728794    5.925516   14.194018    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013689    8.144997   14.192271    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294244    5.903706   14.208532    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577930    8.148505   14.184328    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578663    6.647223   16.273491    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287843    8.851354   16.300001    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.005590    6.646484   16.308065    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296792    1.463482   14.198415    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578861    3.691750   14.187633    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.160830    4.434817   16.252119    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.560078    2.208191   16.365753    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157506    5.922665   14.184306    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441848    8.142340   14.181582    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718114    8.874622   16.270098    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432955    6.655153   16.298272    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146911    8.869948   16.263470    ( 0.0000,  0.0000,  0.0000)
  48 H      0.370270    1.747356   19.776144    ( 0.0000,  0.0000,  0.0000)
  49 H      6.614455    2.858515   17.561284    ( 0.0000,  0.0000,  0.0000)
  50 H      6.645618    2.442155   20.016833    ( 0.0000,  0.0000,  0.0000)
  51 H      3.012018    4.612825   19.665170    ( 0.0000,  0.0000,  0.0000)
  52 H      4.177535    4.558470   18.577816    ( 0.0000,  0.0000,  0.0000)
  53 H      0.763622    3.861363   19.690560    ( 0.0000,  0.0000,  0.0000)
  54 H      1.370355    4.781890   18.539242    ( 0.0000,  0.0000,  0.0000)
  55 H      4.738076    1.526971   20.197895    ( 0.0000,  0.0000,  0.0000)
  56 H      4.681788    3.106197   20.216475    ( 0.0000,  0.0000,  0.0000)
  57 H      0.360637    6.071021   19.672359    ( 0.0000,  0.0000,  0.0000)
  58 H      7.360686    6.971480   18.565279    ( 0.0000,  0.0000,  0.0000)
  59 H      6.124156    6.796626   20.120709    ( 0.0000,  0.0000,  0.0000)
  60 H      3.030509    8.968346   19.646937    ( 0.0000,  0.0000,  0.0000)
  61 H      4.206350    8.943993   18.569413    ( 0.0000,  0.0000,  0.0000)
  62 H      0.817329    8.336039   19.703944    ( 0.0000,  0.0000,  0.0000)
  63 H      1.332637    9.274334   18.557711    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663678    5.909957   20.086866    ( 0.0000,  0.0000,  0.0000)
  65 H      4.641014    7.627313   20.089554    ( 0.0000,  0.0000,  0.0000)
  66 O      7.552797    2.567462   19.639632    ( 0.0000,  0.0000,  0.0000)
  67 O      4.029087    4.603139   19.569896    ( 0.0000,  0.0000,  0.0000)
  68 O      1.377057    0.258641   19.555545    ( 0.0000,  0.0000,  0.0000)
  69 O      5.167493    2.326664   20.600847    ( 0.0000,  0.0000,  0.0000)
  70 O      7.503454    6.927428   19.564484    ( 0.0000,  0.0000,  0.0000)
  71 O      4.048891    8.911434   19.561355    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328686    4.728675   19.544624    ( 0.0000,  0.0000,  0.0000)
  73 O      5.128180    6.770720   20.469197    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  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  -3.19   +inf  -270.221555    4             
iter:   2  22:27:51  -3.38  -2.64  -270.151888    3             
iter:   3  22:28:54  -4.06  -2.74  -270.082079    3             
iter:   4  22:29:58  -4.24  -3.13  -270.069717    3             
iter:   5  22:31:02  -4.47  -3.38  -270.066641    3             
iter:   6  22:32:05  -5.17  -3.43  -270.064942    2             
iter:   7  22:33:09  -4.80  -3.74  -270.066403    2             
iter:   8  22:34:13  -5.96  -3.78  -270.065753    2             
iter:   9  22:35:16  -5.23  -3.76  -270.064698    2             
iter:  10  22:36:20  -6.13  -4.05  -270.064507    2             
iter:  11  22:37:24  -6.28  -4.33  -270.064457    2             
iter:  12  22:38:27  -6.94  -4.30  -270.064462    2             
iter:  13  22:39:31  -7.38  -4.55  -270.064474    2             
iter:  14  22:40:34  -7.11  -4.64  -270.064494    2             
iter:  15  22:41:38  -7.02  -4.64  -270.064461    2             
iter:  16  22:42:42  -8.00  -4.73  -270.064472    2             

Converged after 16 iterations.

Dipole moment: (45.263237, -9.598334, 0.061821) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.437630
Potential:     +456.470320
External:        +0.000000
XC:            -127.791451
Entropy (-ST):   -0.521039
Local:          +10.954809
--------------------------
Free energy:   -270.324991
Extrapolated:  -270.064472

Fermi level: -2.27561

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53991    0.23340
  0   296     -2.50155    0.22637
  0   297     -2.35995    0.17480
  0   298     -2.03631    0.02093

  1   295     -2.60043    0.24065
  1   296     -2.55971    0.23621
  1   297     -2.45767    0.21516
  1   298     -2.37135    0.18065



Forces in eV/Ang:
  0 Cu    0.00311   -0.00622    0.03496
  1 Cu   -0.00606   -0.00203    0.04940
  2 Cu    0.00122   -0.00472    0.03877
  3 Cu    0.00112    0.00177    0.03120
  4 Cu   -0.00617   -0.01465   -0.05552
  5 Cu   -0.01178    0.01999    0.05901
  6 Cu   -0.01185   -0.02319   -0.03924
  7 Cu   -0.00971   -0.01061   -0.04830
  8 Cu   -0.02973    0.02198    0.05623
  9 Cu   -0.00464   -0.00201   -0.01143
 10 Cu    0.03430    0.01733    0.03604
 11 Cu    0.01287   -0.00302    0.03996
 12 Cu    0.04786   -0.07470    0.18027
 13 Cu    0.06437   -0.00349    0.14017
 14 Cu    0.01246   -0.00001   -0.03293
 15 Cu    0.04312    0.00057   -0.02982
 16 Cu   -0.00173    0.00381    0.04791
 17 Cu    0.01107   -0.00013    0.03924
 18 Cu    0.00478    0.00511    0.03062
 19 Cu   -0.01263    0.00125    0.03955
 20 Cu   -0.01494   -0.04133   -0.00510
 21 Cu   -0.00215   -0.00002   -0.04437
 22 Cu   -0.01765    0.00299   -0.06111
 23 Cu    0.00127    0.00101   -0.00611
 24 Cu    0.00074   -0.00306   -0.00349
 25 Cu    0.00061   -0.04231    0.05079
 26 Cu   -0.00248    0.00251   -0.00803
 27 Cu   -0.01220   -0.02189   -0.02569
 28 Cu    0.00225   -0.02326   -0.03303
 29 Cu    0.02257   -0.04712   -0.01896
 30 Cu   -0.00219    0.00006    0.04878
 31 Cu    0.00579   -0.00062    0.04370
 32 Cu    0.00614    0.00417   -0.06204
 33 Cu   -0.00214   -0.02468   -0.07271
 34 Cu    0.00405    0.00715    0.01137
 35 Cu   -0.00166   -0.00252   -0.00084
 36 Cu    0.02856    0.01677   -0.03441
 37 Cu    0.12908   -0.07852    0.00426
 38 Cu   -0.00030    0.00395    0.04089
 39 Cu    0.00329    0.00624    0.05253
 40 Cu   -0.00976   -0.00374   -0.06055
 41 Cu    0.00657   -0.01090   -0.05262
 42 Cu    0.00533   -0.00002   -0.02581
 43 Cu   -0.00213    0.00408   -0.00386
 44 Cu    0.00447    0.00356   -0.01028
 45 Cu    0.01526    0.01424   -0.03077
 46 Cu    0.00522    0.00545   -0.01722
 47 Cu   -0.00421    0.01551   -0.03954
 48 H     0.10806   -0.43646    0.16518
 49 H    -0.41535    0.23330   -0.82874
 50 H    -1.04191   -0.17751    0.63031
 51 H    -0.04188    0.00096    0.00648
 52 H    -0.00558    0.00955   -0.02405
 53 H    -0.13138   -0.01936   -0.01070
 54 H    -0.02873   -0.05567    0.06074
 55 H    -0.12698   -0.12990    0.00348
 56 H    -0.08557    0.07324    0.01848
 57 H    -0.01577    0.01937    0.01416
 58 H     0.00641    0.00583   -0.00407
 59 H    -0.00201    0.00090    0.01199
 60 H    -0.05397   -0.02975    0.00014
 61 H    -0.00480   -0.01314   -0.02488
 62 H     0.01435   -0.03257   -0.00696
 63 H    -0.01310   -0.01490   -0.01415
 64 H    -0.01668   -0.02945   -0.00700
 65 H    -0.02458    0.03918   -0.01902
 66 O     1.41274    0.78425   -0.71317
 67 O     0.04077    0.12041    0.02370
 68 O     0.00698   -0.02543    0.04759
 69 O    -0.02144   -0.01395    0.43932
 70 O     0.05275    0.00709    0.00619
 71 O     0.05836   -0.09862    0.03305
 72 O    -0.04475   -0.11021   -0.03105
 73 O    -0.03623   -0.00450    0.03823

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|    H           H |  
 |   H|O      HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |  H |    H       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     1.142554    1.476280   14.207679    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440318    3.687938   14.183220    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738882    1.475281   14.203526    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013109    3.690708   14.191634    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.290121    4.396470   16.360229    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022219    2.204120   16.353742    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.704518    4.431836   16.264978    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.437190    2.194085   16.288465    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728795    5.925494   14.194022    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013690    8.144965   14.192290    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294247    5.903592   14.208662    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577921    8.148492   14.184337    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578629    6.647140   16.273470    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287846    8.851291   16.299981    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.005649    6.646332   16.308061    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296802    1.463480   14.198466    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578855    3.691724   14.187649    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.160877    4.434802   16.252101    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.560304    2.208033   16.365884    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157499    5.922647   14.184323    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441860    8.142325   14.181583    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718148    8.874619   16.270067    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432967    6.655110   16.298268    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146905    8.869949   16.263413    ( 0.0000,  0.0000,  0.0000)
  48 H      0.370307    1.746359   19.776287    ( 0.0000,  0.0000,  0.0000)
  49 H      6.615015    2.858571   17.560715    ( 0.0000,  0.0000,  0.0000)
  50 H      6.642527    2.441591   20.018370    ( 0.0000,  0.0000,  0.0000)
  51 H      3.011955    4.612736   19.665147    ( 0.0000,  0.0000,  0.0000)
  52 H      4.177527    4.558323   18.577690    ( 0.0000,  0.0000,  0.0000)
  53 H      0.763320    3.861579   19.690508    ( 0.0000,  0.0000,  0.0000)
  54 H      1.370310    4.781967   18.539370    ( 0.0000,  0.0000,  0.0000)
  55 H      4.737736    1.526578   20.197649    ( 0.0000,  0.0000,  0.0000)
  56 H      4.681532    3.106345   20.216267    ( 0.0000,  0.0000,  0.0000)
  57 H      0.360568    6.071287   19.672365    ( 0.0000,  0.0000,  0.0000)
  58 H      7.360690    6.971708   18.565222    ( 0.0000,  0.0000,  0.0000)
  59 H      6.124211    6.796678   20.120619    ( 0.0000,  0.0000,  0.0000)
  60 H      3.030374    8.968365   19.646938    ( 0.0000,  0.0000,  0.0000)
  61 H      4.206286    8.943921   18.569300    ( 0.0000,  0.0000,  0.0000)
  62 H      0.817333    8.336208   19.703891    ( 0.0000,  0.0000,  0.0000)
  63 H      1.332702    9.274439   18.557616    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663721    5.909854   20.086790    ( 0.0000,  0.0000,  0.0000)
  65 H      4.640941    7.627346   20.089469    ( 0.0000,  0.0000,  0.0000)
  66 O      7.555808    2.569429   19.637920    ( 0.0000,  0.0000,  0.0000)
  67 O      4.029213    4.603235   19.569903    ( 0.0000,  0.0000,  0.0000)
  68 O      1.377063    0.258813   19.555625    ( 0.0000,  0.0000,  0.0000)
  69 O      5.167422    2.326579   20.601643    ( 0.0000,  0.0000,  0.0000)
  70 O      7.503538    6.927642   19.564468    ( 0.0000,  0.0000,  0.0000)
  71 O      4.049024    8.911191   19.561403    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328575    4.728613   19.544536    ( 0.0000,  0.0000,  0.0000)
  73 O      5.128132    6.770674   20.469222    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:46:55  -4.87   +inf  -270.078510    3             
iter:   2  22:47:59  -5.46  -3.63  -270.077659    3             
iter:   3  22:49:02  -5.94  -3.72  -270.076864    3             
iter:   4  22:50:06  -5.57  -4.00  -270.076443    3             
iter:   5  22:51:09  -5.96  -4.06  -270.076375    2             
iter:   6  22:52:13  -6.12  -4.25  -270.076296    3             
iter:   7  22:53:17  -6.44  -4.44  -270.076258    2             
iter:   8  22:54:20  -6.91  -4.40  -270.076212    2             
iter:   9  22:55:24  -6.60  -4.52  -270.076249    2             
iter:  10  22:56:28  -7.57  -4.76  -270.076224    2             

Converged after 10 iterations.

Dipole moment: (45.187236, -9.573447, 0.063217) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.741591
Potential:     +456.683702
External:        +0.000000
XC:            -127.695162
Entropy (-ST):   -0.521051
Local:          +10.937353
--------------------------
Free energy:   -270.336749
Extrapolated:  -270.076224

Fermi level: -2.27459

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53891    0.23340
  0   296     -2.50058    0.22638
  0   297     -2.35896    0.17481
  0   298     -2.03526    0.02092

  1   295     -2.59943    0.24065
  1   296     -2.55866    0.23621
  1   297     -2.45664    0.21516
  1   298     -2.37035    0.18066



Forces in eV/Ang:
  0 Cu    0.00308   -0.00654    0.03542
  1 Cu   -0.00610   -0.00221    0.04961
  2 Cu    0.00134   -0.00501    0.03927
  3 Cu    0.00113    0.00169    0.03145
  4 Cu   -0.00589   -0.01465   -0.05598
  5 Cu   -0.01174    0.01948    0.05830
  6 Cu   -0.01187   -0.02322   -0.03876
  7 Cu   -0.00974   -0.01086   -0.04847
  8 Cu   -0.03017    0.02243    0.05544
  9 Cu   -0.00511   -0.00211   -0.01101
 10 Cu    0.03475    0.01769    0.03490
 11 Cu    0.01400   -0.00323    0.03972
 12 Cu    0.04760   -0.07364    0.17671
 13 Cu    0.06386   -0.00307    0.13808
 14 Cu    0.01239   -0.00110   -0.03236
 15 Cu    0.04280    0.00163   -0.03073
 16 Cu   -0.00173    0.00401    0.04821
 17 Cu    0.01120   -0.00003    0.03972
 18 Cu    0.00463    0.00540    0.03096
 19 Cu   -0.01277    0.00145    0.04011
 20 Cu   -0.01492   -0.04145   -0.00599
 21 Cu   -0.00213    0.00024   -0.04442
 22 Cu   -0.01767    0.00336   -0.06117
 23 Cu    0.00178    0.00067   -0.00767
 24 Cu    0.00114   -0.00268   -0.00513
 25 Cu    0.00083   -0.04313    0.04952
 26 Cu   -0.00269    0.00309   -0.00933
 27 Cu   -0.01208   -0.02268   -0.02607
 28 Cu    0.00263   -0.02252   -0.03408
 29 Cu    0.02307   -0.04806   -0.01977
 30 Cu   -0.00228   -0.00020    0.04920
 31 Cu    0.00582   -0.00075    0.04394
 32 Cu    0.00616    0.00400   -0.06207
 33 Cu   -0.00239   -0.02477   -0.07307
 34 Cu    0.00441    0.00792    0.01173
 35 Cu   -0.00228   -0.00281    0.00039
 36 Cu    0.02874    0.01618   -0.03548
 37 Cu    0.13065   -0.07916    0.00039
 38 Cu   -0.00016    0.00423    0.04126
 39 Cu    0.00331    0.00632    0.05312
 40 Cu   -0.00949   -0.00388   -0.06152
 41 Cu    0.00628   -0.01097   -0.05367
 42 Cu    0.00531    0.00069   -0.02686
 43 Cu   -0.00284    0.00342   -0.00501
 44 Cu    0.00431    0.00390   -0.01252
 45 Cu    0.01562    0.01557   -0.03062
 46 Cu    0.00466    0.00408   -0.01694
 47 Cu   -0.00454    0.01650   -0.03927
 48 H     0.09676   -0.39190    0.15477
 49 H    -0.41750    0.23427   -0.82227
 50 H    -0.80944   -0.13206    0.52811
 51 H    -0.03972    0.00122    0.00677
 52 H    -0.00547    0.00975   -0.02082
 53 H    -0.13473   -0.03394   -0.00889
 54 H    -0.02912   -0.05619    0.05632
 55 H    -0.11224   -0.11211    0.01439
 56 H    -0.07202    0.06176    0.02611
 57 H    -0.01230    0.01463    0.01470
 58 H     0.00700    0.00554   -0.00240
 59 H    -0.00471    0.00063    0.01348
 60 H    -0.04734   -0.03030    0.00066
 61 H    -0.00440   -0.01344   -0.02180
 62 H     0.01378   -0.03423   -0.00591
 63 H    -0.01344   -0.01367   -0.00830
 64 H    -0.01622   -0.02800   -0.00628
 65 H    -0.02334    0.03637   -0.01784
 66 O     1.16199    0.66728   -0.58265
 67 O     0.03546    0.11448    0.02081
 68 O     0.01112   -0.02856    0.03983
 69 O    -0.03069   -0.01970    0.40186
 70 O     0.05237    0.01055    0.00409
 71 O     0.04942   -0.09365    0.03008
 72 O    -0.03284   -0.08587   -0.02778
 73 O    -0.03214   -0.00336    0.03411

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        O       |  
 |    |         H   H  O |  
 |   H|    H           H |  
 |   H|O      HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |  H |    H       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     1.142433    1.476335   14.207956    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440280    3.687890   14.183223    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739026    1.475309   14.203710    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013196    3.690643   14.191918    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.290399    4.396037   16.361151    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022480    2.203984   16.354373    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.704636    4.431727   16.264927    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.437421    2.194013   16.288402    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728798    5.925449   14.194025    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013694    8.144901   14.192322    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294254    5.903361   14.208919    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577904    8.148467   14.184352    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578562    6.646973   16.273425    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287853    8.851164   16.299935    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.005770    6.646025   16.308049    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296823    1.463479   14.198569    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578841    3.691671   14.187684    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.160973    4.434771   16.252061    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.560766    2.207711   16.366137    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157483    5.922609   14.184354    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441884    8.142295   14.181578    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718217    8.874619   16.270005    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432989    6.655020   16.298261    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146893    8.869956   16.263297    ( 0.0000,  0.0000,  0.0000)
  48 H      0.370355    1.744472   19.776554    ( 0.0000,  0.0000,  0.0000)
  49 H      6.616090    2.858702   17.559531    ( 0.0000,  0.0000,  0.0000)
  50 H      6.636944    2.440579   20.021192    ( 0.0000,  0.0000,  0.0000)
  51 H      3.011833    4.612562   19.665102    ( 0.0000,  0.0000,  0.0000)
  52 H      4.177512    4.558033   18.577448    ( 0.0000,  0.0000,  0.0000)
  53 H      0.762701    3.861967   19.690410    ( 0.0000,  0.0000,  0.0000)
  54 H      1.370216    4.782115   18.539617    ( 0.0000,  0.0000,  0.0000)
  55 H      4.737093    1.525835   20.197192    ( 0.0000,  0.0000,  0.0000)
  56 H      4.681053    3.106613   20.215876    ( 0.0000,  0.0000,  0.0000)
  57 H      0.360439    6.071804   19.672379    ( 0.0000,  0.0000,  0.0000)
  58 H      7.360701    6.972159   18.565114    ( 0.0000,  0.0000,  0.0000)
  59 H      6.124312    6.796781   20.120446    ( 0.0000,  0.0000,  0.0000)
  60 H      3.030120    8.968399   19.646942    ( 0.0000,  0.0000,  0.0000)
  61 H      4.206159    8.943775   18.569083    ( 0.0000,  0.0000,  0.0000)
  62 H      0.817340    8.336535   19.703787    ( 0.0000,  0.0000,  0.0000)
  63 H      1.332829    9.274651   18.557441    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663808    5.909649   20.086641    ( 0.0000,  0.0000,  0.0000)
  65 H      4.640797    7.627406   20.089302    ( 0.0000,  0.0000,  0.0000)
  66 O      7.561220    2.573076   19.634824    ( 0.0000,  0.0000,  0.0000)
  67 O      4.029450    4.603418   19.569910    ( 0.0000,  0.0000,  0.0000)
  68 O      1.377087    0.259144   19.555766    ( 0.0000,  0.0000,  0.0000)
  69 O      5.167253    2.326393   20.603158    ( 0.0000,  0.0000,  0.0000)
  70 O      7.503708    6.928075   19.564432    ( 0.0000,  0.0000,  0.0000)
  71 O      4.049266    8.910713   19.561492    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328383    4.728547   19.544368    ( 0.0000,  0.0000,  0.0000)
  73 O      5.128046    6.770586   20.469264    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:58:09  -4.38   +inf  -270.098723    3             
iter:   2  22:59:13  -5.02  -3.40  -270.096464    3             
iter:   3  23:00:16  -5.43  -3.50  -270.094703    3             
iter:   4  23:01:20  -5.12  -3.70  -270.093188    3             
iter:   5  23:02:24  -5.49  -3.80  -270.092838    2             
iter:   6  23:03:27  -5.62  -3.97  -270.092575    3             
iter:   7  23:04:31  -6.04  -4.12  -270.092447    3             
iter:   8  23:05:35  -6.82  -4.10  -270.092401    2             
iter:   9  23:06:39  -6.33  -4.26  -270.092466    3             
iter:  10  23:07:42  -7.52  -4.59  -270.092422    2             

Converged after 10 iterations.

Dipole moment: (45.039686, -9.525732, 0.065603) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -610.507931
Potential:     +457.250055
External:        +0.000000
XC:            -127.503287
Entropy (-ST):   -0.521073
Local:          +10.929278
--------------------------
Free energy:   -270.352959
Extrapolated:  -270.092422

Fermi level: -2.27278

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53710    0.23340
  0   296     -2.49879    0.22638
  0   297     -2.35713    0.17480
  0   298     -2.03345    0.02092

  1   295     -2.59769    0.24066
  1   296     -2.55682    0.23621
  1   297     -2.45483    0.21516
  1   298     -2.36856    0.18067



Forces in eV/Ang:
  0 Cu    0.00309   -0.00654    0.03558
  1 Cu   -0.00608   -0.00219    0.04968
  2 Cu    0.00134   -0.00505    0.03941
  3 Cu    0.00115    0.00167    0.03152
  4 Cu   -0.00567   -0.01463   -0.05566
  5 Cu   -0.01177    0.01961    0.05845
  6 Cu   -0.01207   -0.02317   -0.03857
  7 Cu   -0.00975   -0.01088   -0.04843
  8 Cu   -0.02905    0.02192    0.05381
  9 Cu   -0.00466   -0.00212   -0.01058
 10 Cu    0.03445    0.01754    0.03410
 11 Cu    0.01410   -0.00339    0.03937
 12 Cu    0.04676   -0.07128    0.17271
 13 Cu    0.06257   -0.00346    0.13566
 14 Cu    0.01261   -0.00103   -0.03107
 15 Cu    0.04340    0.00182   -0.02983
 16 Cu   -0.00173    0.00406    0.04828
 17 Cu    0.01117   -0.00005    0.03984
 18 Cu    0.00466    0.00542    0.03108
 19 Cu   -0.01271    0.00144    0.04027
 20 Cu   -0.01495   -0.04174   -0.00601
 21 Cu   -0.00197    0.00017   -0.04422
 22 Cu   -0.01787    0.00348   -0.06126
 23 Cu    0.00197    0.00056   -0.00738
 24 Cu    0.00134   -0.00276   -0.00510
 25 Cu    0.00070   -0.04268    0.04884
 26 Cu   -0.00282    0.00285   -0.00923
 27 Cu   -0.01138   -0.02246   -0.02511
 28 Cu    0.00244   -0.02292   -0.03343
 29 Cu    0.02252   -0.04747   -0.01929
 30 Cu   -0.00230   -0.00025    0.04928
 31 Cu    0.00578   -0.00072    0.04400
 32 Cu    0.00626    0.00404   -0.06201
 33 Cu   -0.00239   -0.02502   -0.07323
 34 Cu    0.00411    0.00794    0.01229
 35 Cu   -0.00262   -0.00277    0.00166
 36 Cu    0.02900    0.01636   -0.03548
 37 Cu    0.13374   -0.08148   -0.00450
 38 Cu   -0.00017    0.00427    0.04132
 39 Cu    0.00328    0.00629    0.05326
 40 Cu   -0.00951   -0.00390   -0.06185
 41 Cu    0.00633   -0.01099   -0.05411
 42 Cu    0.00533    0.00074   -0.02737
 43 Cu   -0.00287    0.00352   -0.00479
 44 Cu    0.00427    0.00429   -0.01236
 45 Cu    0.01571    0.01463   -0.02920
 46 Cu    0.00481    0.00452   -0.01623
 47 Cu   -0.00372    0.01475   -0.03775
 48 H     0.07753   -0.30407    0.13270
 49 H    -0.42170    0.23658   -0.81211
 50 H    -0.42081   -0.04813    0.35370
 51 H    -0.03647    0.00208    0.00712
 52 H    -0.00532    0.01064   -0.01475
 53 H    -0.14038   -0.06133   -0.00613
 54 H    -0.02897   -0.05581    0.04692
 55 H    -0.08609   -0.08042    0.03496
 56 H    -0.04746    0.04012    0.04138
 57 H    -0.00530    0.00618    0.01506
 58 H     0.00792    0.00523    0.00062
 59 H    -0.00920    0.00050    0.01593
 60 H    -0.03523   -0.03166    0.00148
 61 H    -0.00383   -0.01443   -0.01616
 62 H     0.01359   -0.03721   -0.00448
 63 H    -0.01339   -0.01200    0.00163
 64 H    -0.01556   -0.02532   -0.00519
 65 H    -0.02116    0.03080   -0.01559
 66 O     0.74667    0.48155   -0.36698
 67 O     0.02884    0.10479    0.01539
 68 O     0.01239   -0.03024    0.02923
 69 O    -0.04309   -0.02954    0.34149
 70 O     0.04415    0.01611    0.00028
 71 O     0.03451   -0.08227    0.02409
 72 O    -0.01023   -0.04846   -0.01849
 73 O    -0.02735   -0.00056    0.02934

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|    H           H |  
 |   H|O      HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |  H |    H       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     1.142246    1.476422   14.208379    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440222    3.687816   14.183228    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739248    1.475354   14.203990    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013333    3.690543   14.192353    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.290824    4.395380   16.362556    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022878    2.203776   16.355339    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.704819    4.431559   16.264848    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.437778    2.193907   16.288301    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728805    5.925381   14.194026    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013701    8.144805   14.192369    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294265    5.903004   14.209313    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577877    8.148430   14.184370    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578461    6.646716   16.273355    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287864    8.850969   16.299860    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.005956    6.645552   16.308027    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296855    1.463481   14.198731    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578818    3.691589   14.187744    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161124    4.434727   16.251992    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.561497    2.207204   16.366503    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157457    5.922552   14.184398    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441920    8.142253   14.181565    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718325    8.874620   16.269909    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433023    6.654884   16.298250    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146875    8.869965   16.263119    ( 0.0000,  0.0000,  0.0000)
  48 H      0.370355    1.741901   19.776895    ( 0.0000,  0.0000,  0.0000)
  49 H      6.617644    2.858942   17.557639    ( 0.0000,  0.0000,  0.0000)
  50 H      6.629920    2.439352   20.024857    ( 0.0000,  0.0000,  0.0000)
  51 H      3.011655    4.612301   19.665037    ( 0.0000,  0.0000,  0.0000)
  52 H      4.177488    4.557599   18.577101    ( 0.0000,  0.0000,  0.0000)
  53 H      0.761715    3.862443   19.690271    ( 0.0000,  0.0000,  0.0000)
  54 H      1.370070    4.782329   18.539963    ( 0.0000,  0.0000,  0.0000)
  55 H      4.736204    1.524816   20.196583    ( 0.0000,  0.0000,  0.0000)
  56 H      4.680413    3.106944   20.215349    ( 0.0000,  0.0000,  0.0000)
  57 H      0.360269    6.072555   19.672404    ( 0.0000,  0.0000,  0.0000)
  58 H      7.360723    6.972842   18.564961    ( 0.0000,  0.0000,  0.0000)
  59 H      6.124444    6.796937   20.120197    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029776    8.968439   19.646952    ( 0.0000,  0.0000,  0.0000)
  61 H      4.205969    8.943549   18.568773    ( 0.0000,  0.0000,  0.0000)
  62 H      0.817353    8.337014   19.703634    ( 0.0000,  0.0000,  0.0000)
  63 H      1.333019    9.274976   18.557216    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663939    5.909344   20.086419    ( 0.0000,  0.0000,  0.0000)
  65 H      4.640583    7.627482   20.089055    ( 0.0000,  0.0000,  0.0000)
  66 O      7.567956    2.577949   19.630908    ( 0.0000,  0.0000,  0.0000)
  67 O      4.029785    4.603677   19.569903    ( 0.0000,  0.0000,  0.0000)
  68 O      1.377133    0.259634   19.555942    ( 0.0000,  0.0000,  0.0000)
  69 O      5.166935    2.326068   20.605279    ( 0.0000,  0.0000,  0.0000)
  70 O      7.503949    6.928756   19.564363    ( 0.0000,  0.0000,  0.0000)
  71 O      4.049581    8.910014   19.561609    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328175    4.728584   19.544144    ( 0.0000,  0.0000,  0.0000)
  73 O      5.127931    6.770461   20.469312    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:11:59  -4.14   +inf  -270.116248    4             
iter:   2  23:13:02  -4.69  -3.25  -270.111836    3             
iter:   3  23:14:06  -5.17  -3.36  -270.108217    3             
iter:   4  23:15:09  -4.91  -3.59  -270.105652    3             
iter:   5  23:16:13  -5.25  -3.70  -270.105023    2             
iter:   6  23:17:16  -5.40  -3.83  -270.104587    3             
iter:   7  23:18:20  -5.81  -4.00  -270.104432    3             
iter:   8  23:19:23  -6.52  -3.98  -270.104325    2             
iter:   9  23:20:27  -6.02  -4.13  -270.104401    3             
iter:  10  23:21:30  -7.18  -4.42  -270.104325    2             
iter:  11  23:22:34  -7.17  -4.59  -270.104342    2             
iter:  12  23:23:37  -7.42  -4.75  -270.104341    2             

Converged after 12 iterations.

Dipole moment: (44.834507, -9.454780, 0.070027) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -611.282234
Potential:     +457.778165
External:        +0.000000
XC:            -127.282025
Entropy (-ST):   -0.521101
Local:          +10.942303
--------------------------
Free energy:   -270.364892
Extrapolated:  -270.104341

Fermi level: -2.26978

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53413    0.23340
  0   296     -2.49582    0.22639
  0   297     -2.35411    0.17479
  0   298     -2.03045    0.02092

  1   295     -2.59478    0.24067
  1   296     -2.55375    0.23620
  1   297     -2.45180    0.21515
  1   298     -2.36561    0.18069



Forces in eV/Ang:
  0 Cu    0.00301   -0.00694    0.03293
  1 Cu   -0.00613   -0.00267    0.04703
  2 Cu    0.00145   -0.00529    0.03705
  3 Cu    0.00106    0.00138    0.02900
  4 Cu   -0.00580   -0.01453   -0.05448
  5 Cu   -0.01221    0.01940    0.05967
  6 Cu   -0.01165   -0.02339   -0.03729
  7 Cu   -0.00958   -0.01140   -0.04783
  8 Cu   -0.02804    0.02156    0.05151
  9 Cu   -0.00541   -0.00159   -0.01043
 10 Cu    0.03331    0.01759    0.03246
 11 Cu    0.01457   -0.00316    0.03896
 12 Cu    0.04801   -0.07114    0.16804
 13 Cu    0.06335   -0.00287    0.13076
 14 Cu    0.01301   -0.00208   -0.03110
 15 Cu    0.04185    0.00296   -0.02955
 16 Cu   -0.00171    0.00422    0.04583
 17 Cu    0.01138    0.00039    0.03739
 18 Cu    0.00442    0.00568    0.02841
 19 Cu   -0.01296    0.00189    0.03779
 20 Cu   -0.01469   -0.04193   -0.00519
 21 Cu   -0.00200    0.00042   -0.04288
 22 Cu   -0.01738    0.00381   -0.05986
 23 Cu    0.00119    0.00033   -0.00808
 24 Cu    0.00179   -0.00338   -0.00650
 25 Cu    0.00146   -0.04245    0.04738
 26 Cu   -0.00219    0.00245   -0.01004
 27 Cu   -0.01063   -0.02309   -0.02540
 28 Cu    0.00370   -0.02227   -0.03494
 29 Cu    0.02290   -0.04773   -0.01961
 30 Cu   -0.00234   -0.00048    0.04682
 31 Cu    0.00593   -0.00110    0.04161
 32 Cu    0.00665    0.00391   -0.06071
 33 Cu   -0.00267   -0.02521   -0.07192
 34 Cu    0.00519    0.00814    0.01291
 35 Cu   -0.00197   -0.00268    0.00388
 36 Cu    0.02711    0.01374   -0.03647
 37 Cu    0.13781   -0.08202   -0.01239
 38 Cu    0.00004    0.00453    0.03898
 39 Cu    0.00331    0.00666    0.05085
 40 Cu   -0.00934   -0.00403   -0.06127
 41 Cu    0.00590   -0.01107   -0.05410
 42 Cu    0.00485    0.00131   -0.02672
 43 Cu   -0.00277    0.00323   -0.00533
 44 Cu    0.00326    0.00413   -0.01356
 45 Cu    0.01572    0.01433   -0.02923
 46 Cu    0.00428    0.00428   -0.01840
 47 Cu   -0.00390    0.01430   -0.03834
 48 H     0.04857   -0.17153    0.09832
 49 H    -0.42725    0.24081   -0.79973
 50 H     0.02012    0.05845    0.14960
 51 H    -0.03091    0.00395    0.00635
 52 H    -0.00528    0.01257   -0.00670
 53 H    -0.14556   -0.09618   -0.00423
 54 H    -0.02856   -0.05489    0.03149
 55 H    -0.05276   -0.03826    0.06269
 56 H    -0.01514    0.00969    0.06300
 57 H     0.00407   -0.00482    0.01375
 58 H     0.00926    0.00387    0.00386
 59 H    -0.01633    0.00018    0.01875
 60 H    -0.01889   -0.03408    0.00153
 61 H    -0.00331   -0.01608   -0.00822
 62 H     0.01456   -0.04202   -0.00394
 63 H    -0.01276   -0.01060    0.01320
 64 H    -0.01461   -0.02073   -0.00441
 65 H    -0.01811    0.02244   -0.01323
 66 O     0.28257    0.23583   -0.11823
 67 O     0.01790    0.09249    0.00674
 68 O     0.01631   -0.03503    0.01375
 69 O    -0.07672   -0.04053    0.26315
 70 O     0.03348    0.02168   -0.00452
 71 O     0.01299   -0.06794    0.01409
 72 O     0.01156   -0.01087   -0.00690
 73 O    -0.02189    0.00303    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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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|    H           H |  
 |   H|O      HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |  H |    H       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     1.141985    1.476546   14.208970    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440136    3.687715   14.183234    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739560    1.475421   14.204376    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013531    3.690403   14.192965    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.291427    4.394461   16.364515    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.023440    2.203486   16.356679    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.705078    4.431320   16.264733    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.438278    2.193766   16.288156    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728812    5.925285   14.194023    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013715    8.144668   14.192424    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294283    5.902499   14.209863    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577840    8.148378   14.184390    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578323    6.646351   16.273252    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287886    8.850696   16.299742    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006220    6.644883   16.307991    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296908    1.463488   14.198966    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578787    3.691474   14.187842    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161334    4.434657   16.251883    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.562564    2.206475   16.366975    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157421    5.922471   14.184456    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441967    8.142196   14.181538    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718478    8.874621   16.269771    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433069    6.654694   16.298222    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146850    8.869978   16.262863    ( 0.0000,  0.0000,  0.0000)
  48 H      0.370178    1.739043   19.777193    ( 0.0000,  0.0000,  0.0000)
  49 H      6.619713    2.859338   17.554898    ( 0.0000,  0.0000,  0.0000)
  50 H      6.622897    2.438283   20.028742    ( 0.0000,  0.0000,  0.0000)
  51 H      3.011430    4.611949   19.664946    ( 0.0000,  0.0000,  0.0000)
  52 H      4.177454    4.557006   18.576664    ( 0.0000,  0.0000,  0.0000)
  53 H      0.760271    3.862879   19.690094    ( 0.0000,  0.0000,  0.0000)
  54 H      1.369860    4.782619   18.540369    ( 0.0000,  0.0000,  0.0000)
  55 H      4.735153    1.523636   20.195912    ( 0.0000,  0.0000,  0.0000)
  56 H      4.679710    3.107232   20.214753    ( 0.0000,  0.0000,  0.0000)
  57 H      0.360089    6.073534   19.672439    ( 0.0000,  0.0000,  0.0000)
  58 H      7.360763    6.973787   18.564771    ( 0.0000,  0.0000,  0.0000)
  59 H      6.124584    6.797151   20.119874    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029389    8.968474   19.646968    ( 0.0000,  0.0000,  0.0000)
  61 H      4.205706    8.943221   18.568386    ( 0.0000,  0.0000,  0.0000)
  62 H      0.817379    8.337648   19.703429    ( 0.0000,  0.0000,  0.0000)
  63 H      1.333284    9.275437   18.556978    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664124    5.908940   20.086115    ( 0.0000,  0.0000,  0.0000)
  65 H      4.640298    7.627546   20.088723    ( 0.0000,  0.0000,  0.0000)
  66 O      7.574524    2.583327   19.626972    ( 0.0000,  0.0000,  0.0000)
  67 O      4.030194    4.603987   19.569847    ( 0.0000,  0.0000,  0.0000)
  68 O      1.377216    0.260289   19.556099    ( 0.0000,  0.0000,  0.0000)
  69 O      5.166302    2.325534   20.607831    ( 0.0000,  0.0000,  0.0000)
  70 O      7.504232    6.929744   19.564237    ( 0.0000,  0.0000,  0.0000)
  71 O      4.049896    8.909108   19.561719    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328029    4.728880   19.543897    ( 0.0000,  0.0000,  0.0000)
  73 O      5.127801    6.770310   20.469338    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:25:50  -4.11   +inf  -270.117733    4             
iter:   2  23:26:54  -4.97  -3.34  -270.113934    3             
iter:   3  23:27:57  -5.20  -3.44  -270.111949    3             
iter:   4  23:29:01  -4.87  -3.55  -270.109175    3             
iter:   5  23:30:05  -5.26  -3.66  -270.108505    2             
iter:   6  23:31:08  -5.40  -3.83  -270.108010    3             
iter:   7  23:32:12  -5.65  -4.02  -270.107868    3             
iter:   8  23:33:16  -6.65  -3.97  -270.107774    2             
iter:   9  23:34:19  -5.88  -4.10  -270.107865    3             
iter:  10  23:35:23  -6.91  -4.49  -270.107769    2             
iter:  11  23:36:27  -7.12  -4.61  -270.107782    2             
iter:  12  23:37:30  -8.06  -4.77  -270.107773    2             

Converged after 12 iterations.

Dipole moment: (44.603970, -9.357407, 0.072177) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -612.075648
Potential:     +458.330479
External:        +0.000000
XC:            -127.047839
Entropy (-ST):   -0.521167
Local:          +10.945819
--------------------------
Free energy:   -270.368356
Extrapolated:  -270.107773

Fermi level: -2.26714

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53153    0.23341
  0   296     -2.49322    0.22639
  0   297     -2.35142    0.17476
  0   298     -2.02785    0.02093

  1   295     -2.59222    0.24068
  1   296     -2.55108    0.23619
  1   297     -2.44933    0.21520
  1   298     -2.36304    0.18073



Forces in eV/Ang:
  0 Cu    0.00321   -0.00641    0.03753
  1 Cu   -0.00601   -0.00148    0.05183
  2 Cu    0.00127   -0.00497    0.04125
  3 Cu    0.00120    0.00229    0.03352
  4 Cu   -0.00474   -0.01410   -0.05347
  5 Cu   -0.01163    0.02059    0.06085
  6 Cu   -0.01297   -0.02273   -0.03721
  7 Cu   -0.00983   -0.01060   -0.04681
  8 Cu   -0.02454    0.01970    0.04626
  9 Cu   -0.00215   -0.00217   -0.01270
 10 Cu    0.03361    0.01679    0.03005
 11 Cu    0.01363   -0.00397    0.03618
 12 Cu    0.04471   -0.06816    0.16254
 13 Cu    0.06089   -0.00537    0.12744
 14 Cu    0.01528   -0.00266   -0.02819
 15 Cu    0.04541    0.00123   -0.02600
 16 Cu   -0.00185    0.00404    0.05037
 17 Cu    0.01094   -0.00069    0.04172
 18 Cu    0.00490    0.00532    0.03316
 19 Cu   -0.01249    0.00081    0.04227
 20 Cu   -0.01531   -0.04321   -0.00474
 21 Cu   -0.00151   -0.00056   -0.04220
 22 Cu   -0.01864    0.00350   -0.06054
 23 Cu    0.00257    0.00047   -0.00931
 24 Cu    0.00159   -0.00322   -0.00663
 25 Cu   -0.00040   -0.04088    0.04386
 26 Cu   -0.00345    0.00193   -0.01117
 27 Cu   -0.01071   -0.02022   -0.02232
 28 Cu    0.00167   -0.02239   -0.03152
 29 Cu    0.02141   -0.04442   -0.01718
 30 Cu   -0.00238   -0.00032    0.05125
 31 Cu    0.00568   -0.00008    0.04583
 32 Cu    0.00641    0.00458   -0.06051
 33 Cu   -0.00232   -0.02537   -0.07287
 34 Cu    0.00246    0.00732    0.01271
 35 Cu   -0.00375   -0.00266    0.00257
 36 Cu    0.02836    0.01329   -0.03524
 37 Cu    0.14132   -0.08780   -0.02078
 38 Cu   -0.00026    0.00418    0.04317
 39 Cu    0.00329    0.00567    0.05510
 40 Cu   -0.00956   -0.00445   -0.06173
 41 Cu    0.00673   -0.01148   -0.05417
 42 Cu    0.00555    0.00050   -0.02764
 43 Cu   -0.00219    0.00433   -0.00776
 44 Cu    0.00485    0.00547   -0.01365
 45 Cu    0.01746    0.01300   -0.02520
 46 Cu    0.00658    0.00732   -0.01660
 47 Cu   -0.00201    0.01121   -0.03404
 48 H     0.00798   -0.01622    0.06021
 49 H    -0.43609    0.24582   -0.78113
 50 H     0.40397    0.15939   -0.03087
 51 H    -0.02261    0.00614    0.00624
 52 H    -0.00498    0.01456    0.00281
 53 H    -0.14329   -0.12005   -0.00191
 54 H    -0.02735   -0.05278    0.01404
 55 H    -0.01753    0.00501    0.09201
 56 H     0.02070   -0.02533    0.08791
 57 H     0.01354   -0.01491    0.01291
 58 H     0.01033    0.00311    0.00676
 59 H    -0.02460    0.00032    0.02271
 60 H    -0.00066   -0.03653    0.00235
 61 H    -0.00257   -0.01781    0.00136
 62 H     0.01477   -0.04656   -0.00239
 63 H    -0.01216   -0.00869    0.02428
 64 H    -0.01344   -0.01534   -0.00275
 65 H    -0.01462    0.01347   -0.01002
 66 O    -0.12237   -0.03446    0.12139
 67 O     0.00410    0.07790   -0.00183
 68 O     0.01668   -0.03677    0.00083
 69 O    -0.10048   -0.04716    0.17384
 70 O     0.02268    0.02607   -0.00761
 71 O    -0.00936   -0.05108    0.00187
 72 O     0.02678    0.01664    0.01292
 73 O    -0.01469    0.00652    0.01239

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|    H           H |  
 |   H|O      HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O| H  Ou    Cu    Cu|  
 |  H |    H       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     1.141661    1.476702   14.209706    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440039    3.687584   14.183232    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739960    1.475505   14.204856    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013786    3.690221   14.193742    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.292192    4.393299   16.366998    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.024146    2.203102   16.358369    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.705423    4.431009   16.264594    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.438931    2.193583   16.287981    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728827    5.925163   14.194009    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013734    8.144492   14.192489    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294301    5.901854   14.210552    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577789    8.148310   14.184406    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578148    6.645892   16.273127    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287909    8.850347   16.299595    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006555    6.644035   16.307950    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296970    1.463497   14.199273    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578740    3.691323   14.187972    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161607    4.434561   16.251740    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.563973    2.205505   16.367524    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157376    5.922371   14.184517    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442031    8.142131   14.181496    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718683    8.874617   16.269607    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433138    6.654464   16.298186    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146824    8.869983   16.262546    ( 0.0000,  0.0000,  0.0000)
  48 H      0.369642    1.736561   19.777285    ( 0.0000,  0.0000,  0.0000)
  49 H      6.622268    2.859901   17.551371    ( 0.0000,  0.0000,  0.0000)
  50 H      6.617484    2.437790   20.032096    ( 0.0000,  0.0000,  0.0000)
  51 H      3.011194    4.611517   19.664829    ( 0.0000,  0.0000,  0.0000)
  52 H      4.177409    4.556268   18.576178    ( 0.0000,  0.0000,  0.0000)
  53 H      0.758378    3.863177   19.689888    ( 0.0000,  0.0000,  0.0000)
  54 H      1.369591    4.782991   18.540761    ( 0.0000,  0.0000,  0.0000)
  55 H      4.734086    1.522475   20.195307    ( 0.0000,  0.0000,  0.0000)
  56 H      4.679094    3.107331   20.214199    ( 0.0000,  0.0000,  0.0000)
  57 H      0.359937    6.074693   19.672481    ( 0.0000,  0.0000,  0.0000)
  58 H      7.360825    6.974988   18.564557    ( 0.0000,  0.0000,  0.0000)
  59 H      6.124694    6.797424   20.119496    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029036    8.968491   19.646994    ( 0.0000,  0.0000,  0.0000)
  61 H      4.205375    8.942784   18.567965    ( 0.0000,  0.0000,  0.0000)
  62 H      0.817422    8.338417   19.703177    ( 0.0000,  0.0000,  0.0000)
  63 H      1.333624    9.276039   18.556774    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664365    5.908458   20.085738    ( 0.0000,  0.0000,  0.0000)
  65 H      4.639957    7.627562   20.088321    ( 0.0000,  0.0000,  0.0000)
  66 O      7.579265    2.588077   19.624015    ( 0.0000,  0.0000,  0.0000)
  67 O      4.030616    4.604291   19.569707    ( 0.0000,  0.0000,  0.0000)
  68 O      1.377335    0.261103   19.556183    ( 0.0000,  0.0000,  0.0000)
  69 O      5.165249    2.324764   20.610448    ( 0.0000,  0.0000,  0.0000)
  70 O      7.504513    6.931055   19.564041    ( 0.0000,  0.0000,  0.0000)
  71 O      4.050118    8.908064   19.561772    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328005    4.729542   19.543711    ( 0.0000,  0.0000,  0.0000)
  73 O      5.127684    6.770147   20.469307    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:39:42  -4.26   +inf  -270.113320    3             
iter:   2  23:40:46  -4.97  -3.36  -270.110500    3             
iter:   3  23:41:50  -5.34  -3.47  -270.108384    3             
iter:   4  23:42:53  -5.00  -3.64  -270.106672    3             
iter:   5  23:43:57  -5.42  -3.74  -270.106184    2             
iter:   6  23:45:01  -5.50  -3.90  -270.105897    3             
iter:   7  23:46:04  -6.00  -4.12  -270.105801    3             
iter:   8  23:47:08  -6.30  -4.06  -270.105672    2             
iter:   9  23:48:12  -6.19  -4.23  -270.105727    2             
iter:  10  23:49:15  -7.21  -4.50  -270.105679    2             
iter:  11  23:50:19  -7.15  -4.59  -270.105709    2             
iter:  12  23:51:22  -7.56  -4.79  -270.105703    2             

Converged after 12 iterations.

Dipole moment: (44.411693, -9.239632, 0.074730) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -612.989433
Potential:     +459.023675
External:        +0.000000
XC:            -126.824810
Entropy (-ST):   -0.521183
Local:          +10.945456
--------------------------
Free energy:   -270.366295
Extrapolated:  -270.105703

Fermi level: -2.26569

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53010    0.23341
  0   296     -2.49179    0.22640
  0   297     -2.34985    0.17470
  0   298     -2.02648    0.02095

  1   295     -2.59090    0.24069
  1   296     -2.54961    0.23619
  1   297     -2.44777    0.21517
  1   298     -2.36165    0.18076



Forces in eV/Ang:
  0 Cu    0.00305   -0.00687    0.03407
  1 Cu   -0.00610   -0.00286    0.04837
  2 Cu    0.00146   -0.00518    0.03833
  3 Cu    0.00105    0.00111    0.03040
  4 Cu   -0.00500   -0.01460   -0.05110
  5 Cu   -0.01260    0.02054    0.06296
  6 Cu   -0.01229   -0.02345   -0.03464
  7 Cu   -0.00960   -0.01130   -0.04581
  8 Cu   -0.02202    0.01892    0.04144
  9 Cu   -0.00339   -0.00122   -0.01124
 10 Cu    0.03098    0.01693    0.02733
 11 Cu    0.01410   -0.00347    0.03558
 12 Cu    0.04572   -0.06410    0.15373
 13 Cu    0.05960   -0.00475    0.12101
 14 Cu    0.01428   -0.00290   -0.02652
 15 Cu    0.04358    0.00341   -0.02407
 16 Cu   -0.00176    0.00421    0.04726
 17 Cu    0.01124    0.00065    0.03864
 18 Cu    0.00448    0.00560    0.02968
 19 Cu   -0.01280    0.00215    0.03905
 20 Cu   -0.01459   -0.04323   -0.00333
 21 Cu   -0.00120   -0.00032   -0.03964
 22 Cu   -0.01806    0.00406   -0.05776
 23 Cu    0.00105   -0.00027   -0.00845
 24 Cu    0.00240   -0.00434   -0.00801
 25 Cu    0.00140   -0.04019    0.04240
 26 Cu   -0.00198    0.00078   -0.01151
 27 Cu   -0.00759   -0.02126   -0.02128
 28 Cu    0.00396   -0.02270   -0.03100
 29 Cu    0.02083   -0.04466   -0.01656
 30 Cu   -0.00241   -0.00057    0.04800
 31 Cu    0.00593   -0.00130    0.04292
 32 Cu    0.00735    0.00436   -0.05834
 33 Cu   -0.00270   -0.02641   -0.07027
 34 Cu    0.00411    0.00764    0.01263
 35 Cu   -0.00236   -0.00185    0.00572
 36 Cu    0.02758    0.01207   -0.03541
 37 Cu    0.14833   -0.09005   -0.03422
 38 Cu    0.00005    0.00446    0.04027
 39 Cu    0.00330    0.00689    0.05187
 40 Cu   -0.00951   -0.00396   -0.06075
 41 Cu    0.00597   -0.01103   -0.05423
 42 Cu    0.00463    0.00125   -0.02643
 43 Cu   -0.00239    0.00374   -0.00628
 44 Cu    0.00275    0.00552   -0.01390
 45 Cu    0.01634    0.01098   -0.02368
 46 Cu    0.00498    0.00654   -0.01779
 47 Cu   -0.00124    0.00830   -0.03252
 48 H    -0.03050    0.12705    0.02522
 49 H    -0.44551    0.25285   -0.75979
 50 H     0.66035    0.23490   -0.15479
 51 H    -0.01206    0.00877    0.00574
 52 H    -0.00476    0.01668    0.01148
 53 H    -0.13023   -0.12311   -0.00210
 54 H    -0.02579   -0.04956   -0.00342
 55 H     0.01010    0.03930    0.11669
 56 H     0.05080   -0.05778    0.11152
 57 H     0.02068   -0.02066    0.01111
 58 H     0.01139    0.00227    0.00787
 59 H    -0.03283    0.00074    0.02668
 60 H     0.01506   -0.03906    0.00334
 61 H    -0.00218   -0.01985    0.01145
 62 H     0.01513   -0.05020   -0.00106
 63 H    -0.01140   -0.00690    0.03098
 64 H    -0.01227   -0.00960   -0.00098
 65 H    -0.01142    0.00493   -0.00684
 66 O    -0.36926   -0.24952    0.28749
 67 O    -0.01022    0.06357   -0.00781
 68 O     0.01483   -0.03642   -0.00560
 69 O    -0.11332   -0.04480    0.09671
 70 O     0.01612    0.02602   -0.00682
 71 O    -0.02723   -0.03648   -0.00800
 72 O     0.02455    0.02041    0.03265
 73 O    -0.00799    0.00843    0.00486

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        O       |  
 |    |         H   H  O |  
 |   H|    H           H |  
 |   H|O      HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O| H  Ou    Cu    Cu|  
 |  H |    H       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     1.141650    1.476708   14.209733    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440035    3.687579   14.183231    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739976    1.475508   14.204873    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013798    3.690213   14.193774    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.292224    4.393255   16.367094    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.024173    2.203085   16.358432    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.705438    4.430996   16.264590    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.438958    2.193577   16.287975    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728827    5.925157   14.194008    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013736    8.144483   14.192490    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294303    5.901828   14.210578    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577787    8.148306   14.184405    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578142    6.645873   16.273123    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287911    8.850332   16.299589    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006568    6.644000   16.307949    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296973    1.463498   14.199287    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578738    3.691317   14.187980    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161619    4.434555   16.251734    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.564041    2.205460   16.367535    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157374    5.922367   14.184519    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442032    8.142129   14.181493    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718691    8.874615   16.269602    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433141    6.654455   16.298184    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146823    8.869980   16.262535    ( 0.0000,  0.0000,  0.0000)
  48 H      0.369563    1.736662   19.777237    ( 0.0000,  0.0000,  0.0000)
  49 H      6.622368    2.859932   17.551233    ( 0.0000,  0.0000,  0.0000)
  50 H      6.617772    2.437903   20.032000    ( 0.0000,  0.0000,  0.0000)
  51 H      3.011196    4.611503   19.664824    ( 0.0000,  0.0000,  0.0000)
  52 H      4.177407    4.556240   18.576170    ( 0.0000,  0.0000,  0.0000)
  53 H      0.758300    3.863162   19.689882    ( 0.0000,  0.0000,  0.0000)
  54 H      1.369581    4.783009   18.540754    ( 0.0000,  0.0000,  0.0000)
  55 H      4.734086    1.522482   20.195322    ( 0.0000,  0.0000,  0.0000)
  56 H      4.679115    3.107288   20.214211    ( 0.0000,  0.0000,  0.0000)
  57 H      0.359943    6.074729   19.672481    ( 0.0000,  0.0000,  0.0000)
  58 H      7.360830    6.975037   18.564552    ( 0.0000,  0.0000,  0.0000)
  59 H      6.124686    6.797436   20.119486    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029045    8.968488   19.646996    ( 0.0000,  0.0000,  0.0000)
  61 H      4.205362    8.942763   18.567961    ( 0.0000,  0.0000,  0.0000)
  62 H      0.817425    8.338444   19.703168    ( 0.0000,  0.0000,  0.0000)
  63 H      1.333639    9.276067   18.556779    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664377    5.908445   20.085724    ( 0.0000,  0.0000,  0.0000)
  65 H      4.639947    7.627551   20.088308    ( 0.0000,  0.0000,  0.0000)
  66 O      7.578948    2.587934   19.624200    ( 0.0000,  0.0000,  0.0000)
  67 O      4.030615    4.604286   19.569691    ( 0.0000,  0.0000,  0.0000)
  68 O      1.377339    0.261137   19.556171    ( 0.0000,  0.0000,  0.0000)
  69 O      5.165172    2.324724   20.610448    ( 0.0000,  0.0000,  0.0000)
  70 O      7.504513    6.931115   19.564030    ( 0.0000,  0.0000,  0.0000)
  71 O      4.050098    8.908039   19.561759    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328019    4.729601   19.543729    ( 0.0000,  0.0000,  0.0000)
  73 O      5.127688    6.770144   20.469295    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:53:33  -5.28   +inf  -270.108619    2             
iter:   2  23:54:36  -5.16  -3.60  -270.107543    2             
iter:   3  23:55:40  -5.97  -3.67  -270.106339    2             
iter:   4  23:56:44  -6.24  -4.61  -270.106290    2             
iter:   5  23:57:47  -7.53  -5.15  -270.106285    2             

Converged after 5 iterations.

Dipole moment: (44.420432, -9.235706, 0.074845) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -612.891138
Potential:     +458.925482
External:        +0.000000
XC:            -126.844805
Entropy (-ST):   -0.521196
Local:          +10.964773
--------------------------
Free energy:   -270.366883
Extrapolated:  -270.106285

Fermi level: -2.26543

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52987    0.23342
  0   296     -2.49154    0.22640
  0   297     -2.34958    0.17470
  0   298     -2.02621    0.02094

  1   295     -2.59063    0.24069
  1   296     -2.54934    0.23619
  1   297     -2.44751    0.21517
  1   298     -2.36139    0.18076



Forces in eV/Ang:
  0 Cu    0.00315   -0.00660    0.03489
  1 Cu   -0.00614   -0.00241    0.04922
  2 Cu    0.00141   -0.00501    0.03901
  3 Cu    0.00121    0.00147    0.03111
  4 Cu   -0.00451   -0.01447   -0.05095
  5 Cu   -0.01213    0.02079    0.06311
  6 Cu   -0.01280   -0.02324   -0.03458
  7 Cu   -0.00971   -0.01098   -0.04539
  8 Cu   -0.02141    0.01842    0.03997
  9 Cu   -0.00241   -0.00104   -0.01315
 10 Cu    0.03143    0.01659    0.02612
 11 Cu    0.01324   -0.00326    0.03332
 12 Cu    0.04512   -0.06555    0.15557
 13 Cu    0.05976   -0.00528    0.12199
 14 Cu    0.01499   -0.00305   -0.02641
 15 Cu    0.04531    0.00228   -0.02375
 16 Cu   -0.00191    0.00410    0.04786
 17 Cu    0.01103    0.00027    0.03924
 18 Cu    0.00468    0.00539    0.03039
 19 Cu   -0.01269    0.00171    0.03971
 20 Cu   -0.01497   -0.04345   -0.00306
 21 Cu   -0.00113   -0.00066   -0.03939
 22 Cu   -0.01850    0.00376   -0.05784
 23 Cu    0.00131    0.00011   -0.00963
 24 Cu    0.00204   -0.00452   -0.00887
 25 Cu    0.00066   -0.03962    0.04083
 26 Cu   -0.00240    0.00057   -0.01261
 27 Cu   -0.00827   -0.02006   -0.02079
 28 Cu    0.00325   -0.02287   -0.02971
 29 Cu    0.02075   -0.04395   -0.01535
 30 Cu   -0.00246   -0.00045    0.04881
 31 Cu    0.00581   -0.00093    0.04347
 32 Cu    0.00698    0.00460   -0.05835
 33 Cu   -0.00266   -0.02623   -0.07058
 34 Cu    0.00321    0.00674    0.01066
 35 Cu   -0.00248   -0.00153    0.00263
 36 Cu    0.02812    0.01208   -0.03600
 37 Cu    0.14526   -0.08925   -0.03260
 38 Cu    0.00002    0.00426    0.04074
 39 Cu    0.00340    0.00649    0.05253
 40 Cu   -0.00950   -0.00411   -0.06071
 41 Cu    0.00633   -0.01112   -0.05386
 42 Cu    0.00501    0.00094   -0.02629
 43 Cu   -0.00189    0.00426   -0.00787
 44 Cu    0.00354    0.00531   -0.01475
 45 Cu    0.01724    0.01148   -0.02293
 46 Cu    0.00588    0.00704   -0.01808
 47 Cu   -0.00122    0.00843   -0.03236
 48 H    -0.02743    0.12572    0.02478
 49 H    -0.44579    0.25327   -0.76150
 50 H     0.64982    0.23471   -0.15173
 51 H    -0.01173    0.00960    0.00524
 52 H    -0.00470    0.01732    0.01088
 53 H    -0.12980   -0.12294   -0.00268
 54 H    -0.02551   -0.04862   -0.00346
 55 H     0.00874    0.03847    0.11669
 56 H     0.04959   -0.05762    0.11189
 57 H     0.02103   -0.02048    0.01036
 58 H     0.01134    0.00206    0.00724
 59 H    -0.03349    0.00086    0.02652
 60 H     0.01436   -0.03972    0.00280
 61 H    -0.00220   -0.02026    0.01086
 62 H     0.01614   -0.05067   -0.00181
 63 H    -0.01101   -0.00807    0.03015
 64 H    -0.01231   -0.00892   -0.00134
 65 H    -0.01148    0.00485   -0.00737
 66 O    -0.36287   -0.23758    0.28007
 67 O    -0.01075    0.06363   -0.00590
 68 O     0.01521   -0.03857   -0.00319
 69 O    -0.12231   -0.04423    0.10523
 70 O     0.01825    0.02720   -0.00426
 71 O    -0.02753   -0.03944   -0.00643
 72 O     0.02134    0.02168    0.03323
 73 O    -0.00756    0.00832    0.00486

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        O       |  
 |    |         H   H  O |  
 |   H|    H           H |  
 |   H|O      HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O| H  Ou    Cu    Cu|  
 |  H |    H       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     1.141627    1.476719   14.209786    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440028    3.687569   14.183229    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740007    1.475515   14.204906    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013820    3.690198   14.193836    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.292288    4.393165   16.367288    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.024226    2.203049   16.358561    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.705470    4.430968   16.264581    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.439014    2.193563   16.287965    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728827    5.925146   14.194005    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013739    8.144467   14.192492    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294305    5.901775   14.210631    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577783    8.148299   14.184403    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578131    6.645836   16.273115    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287915    8.850302   16.299578    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006596    6.643930   16.307948    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296980    1.463499   14.199314    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578734    3.691305   14.187994    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161642    4.434544   16.251720    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.564174    2.205369   16.367558    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157371    5.922359   14.184522    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442036    8.142125   14.181487    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718709    8.874611   16.269592    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433147    6.654437   16.298178    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146823    8.869976   16.262512    ( 0.0000,  0.0000,  0.0000)
  48 H      0.369406    1.736864   19.777141    ( 0.0000,  0.0000,  0.0000)
  49 H      6.622569    2.859994   17.550956    ( 0.0000,  0.0000,  0.0000)
  50 H      6.618341    2.438129   20.031810    ( 0.0000,  0.0000,  0.0000)
  51 H      3.011199    4.611474   19.664812    ( 0.0000,  0.0000,  0.0000)
  52 H      4.177404    4.556185   18.576154    ( 0.0000,  0.0000,  0.0000)
  53 H      0.758145    3.863132   19.689869    ( 0.0000,  0.0000,  0.0000)
  54 H      1.369560    4.783045   18.540740    ( 0.0000,  0.0000,  0.0000)
  55 H      4.734084    1.522494   20.195352    ( 0.0000,  0.0000,  0.0000)
  56 H      4.679156    3.107202   20.214236    ( 0.0000,  0.0000,  0.0000)
  57 H      0.359956    6.074802   19.672482    ( 0.0000,  0.0000,  0.0000)
  58 H      7.360839    6.975136   18.564541    ( 0.0000,  0.0000,  0.0000)
  59 H      6.124670    6.797459   20.119467    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029063    8.968480   19.647000    ( 0.0000,  0.0000,  0.0000)
  61 H      4.205335    8.942719   18.567952    ( 0.0000,  0.0000,  0.0000)
  62 H      0.817432    8.338497   19.703151    ( 0.0000,  0.0000,  0.0000)
  63 H      1.333670    9.276122   18.556790    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664400    5.908419   20.085697    ( 0.0000,  0.0000,  0.0000)
  65 H      4.639926    7.627529   20.088282    ( 0.0000,  0.0000,  0.0000)
  66 O      7.578318    2.587656   19.624565    ( 0.0000,  0.0000,  0.0000)
  67 O      4.030613    4.604275   19.569659    ( 0.0000,  0.0000,  0.0000)
  68 O      1.377348    0.261202   19.556148    ( 0.0000,  0.0000,  0.0000)
  69 O      5.165010    2.324643   20.610454    ( 0.0000,  0.0000,  0.0000)
  70 O      7.504514    6.931236   19.564009    ( 0.0000,  0.0000,  0.0000)
  71 O      4.050058    8.907989   19.561735    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328045    4.729719   19.543764    ( 0.0000,  0.0000,  0.0000)
  73 O      5.127697    6.770139   20.469270    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:00:40  -5.28   +inf  -270.110954    3             
iter:   2  00:01:43  -4.93  -3.47  -270.109531    2             
iter:   3  00:02:47  -5.80  -3.56  -270.107465    2             
iter:   4  00:03:51  -6.65  -4.62  -270.107443    2             
iter:   5  00:04:54  -7.26  -4.93  -270.107418    2             
iter:   6  00:05:58  -7.63  -4.67  -270.107409    2             

Converged after 6 iterations.

Dipole moment: (44.438653, -9.227190, 0.074034) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -612.855234
Potential:     +458.899385
External:        +0.000000
XC:            -126.857461
Entropy (-ST):   -0.521214
Local:          +10.966507
--------------------------
Free energy:   -270.368016
Extrapolated:  -270.107409

Fermi level: -2.26582

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53026    0.23342
  0   296     -2.49193    0.22640
  0   297     -2.34997    0.17469
  0   298     -2.02660    0.02094

  1   295     -2.59105    0.24069
  1   296     -2.54979    0.23620
  1   297     -2.44796    0.21518
  1   298     -2.36177    0.18075



Forces in eV/Ang:
  0 Cu    0.00323   -0.00645    0.03553
  1 Cu   -0.00608   -0.00199    0.04990
  2 Cu    0.00139   -0.00488    0.03957
  3 Cu    0.00125    0.00184    0.03169
  4 Cu   -0.00429   -0.01439   -0.05075
  5 Cu   -0.01191    0.02109    0.06341
  6 Cu   -0.01313   -0.02310   -0.03452
  7 Cu   -0.00978   -0.01074   -0.04503
  8 Cu   -0.02097    0.01819    0.04076
  9 Cu   -0.00172   -0.00135   -0.01194
 10 Cu    0.03179    0.01640    0.02752
 11 Cu    0.01321   -0.00360    0.03461
 12 Cu    0.04455   -0.06431    0.15461
 13 Cu    0.05890   -0.00574    0.12112
 14 Cu    0.01488   -0.00274   -0.02549
 15 Cu    0.04570    0.00220   -0.02294
 16 Cu   -0.00196    0.00401    0.04852
 17 Cu    0.01093   -0.00012    0.03980
 18 Cu    0.00479    0.00530    0.03103
 19 Cu   -0.01262    0.00135    0.04036
 20 Cu   -0.01518   -0.04366   -0.00288
 21 Cu   -0.00108   -0.00091   -0.03929
 22 Cu   -0.01881    0.00363   -0.05807
 23 Cu    0.00181    0.00010   -0.00811
 24 Cu    0.00195   -0.00427   -0.00696
 25 Cu    0.00018   -0.03945    0.04203
 26 Cu   -0.00281    0.00062   -0.01111
 27 Cu   -0.00818   -0.01984   -0.01954
 28 Cu    0.00265   -0.02334   -0.02956
 29 Cu    0.02030   -0.04329   -0.01467
 30 Cu   -0.00252   -0.00036    0.04940
 31 Cu    0.00571   -0.00055    0.04401
 32 Cu    0.00685    0.00479   -0.05822
 33 Cu   -0.00255   -0.02623   -0.07079
 34 Cu    0.00245    0.00674    0.01208
 35 Cu   -0.00308   -0.00165    0.00387
 36 Cu    0.02871    0.01252   -0.03433
 37 Cu    0.14585   -0.09000   -0.03503
 38 Cu   -0.00004    0.00415    0.04126
 39 Cu    0.00344    0.00612    0.05310
 40 Cu   -0.00952   -0.00419   -0.06066
 41 Cu    0.00656   -0.01122   -0.05364
 42 Cu    0.00525    0.00069   -0.02651
 43 Cu   -0.00190    0.00437   -0.00657
 44 Cu    0.00406    0.00573   -0.01302
 45 Cu    0.01731    0.01088   -0.02243
 46 Cu    0.00624    0.00744   -0.01677
 47 Cu   -0.00061    0.00772   -0.03150
 48 H    -0.02463    0.11538    0.02755
 49 H    -0.44656    0.25379   -0.76062
 50 H     0.62065    0.22698   -0.13795
 51 H    -0.01127    0.00962    0.00515
 52 H    -0.00482    0.01731    0.01061
 53 H    -0.12586   -0.11563   -0.00325
 54 H    -0.02531   -0.04833   -0.00224
 55 H     0.00603    0.03522    0.11462
 56 H     0.04711   -0.05619    0.11081
 57 H     0.02014   -0.01894    0.01008
 58 H     0.01128    0.00213    0.00693
 59 H    -0.03321    0.00098    0.02639
 60 H     0.01305   -0.03957    0.00277
 61 H    -0.00230   -0.02026    0.01065
 62 H     0.01613   -0.05025   -0.00189
 63 H    -0.01086   -0.00815    0.02889
 64 H    -0.01237   -0.00889   -0.00136
 65 H    -0.01165    0.00518   -0.00751
 66 O    -0.33282   -0.22359    0.26444
 67 O    -0.01117    0.06402   -0.00621
 68 O     0.01402   -0.03665   -0.00242
 69 O    -0.11893   -0.04193    0.10792
 70 O     0.01892    0.02539   -0.00458
 71 O    -0.02592   -0.03955   -0.00740
 72 O     0.01498    0.01066    0.03244
 73 O    -0.00806    0.00770    0.00478

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        O       |  
 |    |         H   H  O |  
 |   H|    H           H |  
 |   H|O      HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O| H  Ou    Cu    Cu|  
 |  H |    H       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     1.141594    1.476736   14.209865    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440018    3.687553   14.183227    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740054    1.475525   14.204956    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013853    3.690175   14.193929    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.292384    4.393030   16.367580    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.024305    2.202996   16.358753    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.705517    4.430926   16.264569    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.439099    2.193541   16.287950    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728828    5.925130   14.194001    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013743    8.144442   14.192495    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294308    5.901696   14.210709    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577777    8.148287   14.184401    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578114    6.645781   16.273104    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287920    8.850257   16.299563    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006636    6.643825   16.307947    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296988    1.463500   14.199355    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578728    3.691286   14.188016    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161678    4.434527   16.251701    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.564373    2.205232   16.367592    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157366    5.922347   14.184527    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442043    8.142120   14.181478    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718736    8.874605   16.269578    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433157    6.654411   16.298171    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146823    8.869968   16.262478    ( 0.0000,  0.0000,  0.0000)
  48 H      0.369173    1.737158   19.776998    ( 0.0000,  0.0000,  0.0000)
  49 H      6.622869    2.860087   17.550538    ( 0.0000,  0.0000,  0.0000)
  50 H      6.619172    2.438464   20.031536    ( 0.0000,  0.0000,  0.0000)
  51 H      3.011205    4.611431   19.664796    ( 0.0000,  0.0000,  0.0000)
  52 H      4.177398    4.556102   18.576129    ( 0.0000,  0.0000,  0.0000)
  53 H      0.757915    3.863092   19.689848    ( 0.0000,  0.0000,  0.0000)
  54 H      1.369528    4.783100   18.540720    ( 0.0000,  0.0000,  0.0000)
  55 H      4.734079    1.522510   20.195395    ( 0.0000,  0.0000,  0.0000)
  56 H      4.679215    3.107075   20.214272    ( 0.0000,  0.0000,  0.0000)
  57 H      0.359974    6.074912   19.672482    ( 0.0000,  0.0000,  0.0000)
  58 H      7.360852    6.975285   18.564523    ( 0.0000,  0.0000,  0.0000)
  59 H      6.124647    6.797495   20.119437    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029088    8.968468   19.647006    ( 0.0000,  0.0000,  0.0000)
  61 H      4.205295    8.942654   18.567939    ( 0.0000,  0.0000,  0.0000)
  62 H      0.817444    8.338577   19.703124    ( 0.0000,  0.0000,  0.0000)
  63 H      1.333716    9.276205   18.556804    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664434    5.908380   20.085655    ( 0.0000,  0.0000,  0.0000)
  65 H      4.639895    7.627495   20.088242    ( 0.0000,  0.0000,  0.0000)
  66 O      7.577394    2.587253   19.625099    ( 0.0000,  0.0000,  0.0000)
  67 O      4.030608    4.604261   19.569612    ( 0.0000,  0.0000,  0.0000)
  68 O      1.377361    0.261301   19.556115    ( 0.0000,  0.0000,  0.0000)
  69 O      5.164766    2.324524   20.610468    ( 0.0000,  0.0000,  0.0000)
  70 O      7.504516    6.931416   19.563979    ( 0.0000,  0.0000,  0.0000)
  71 O      4.049998    8.907912   19.561698    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328078    4.729890   19.543816    ( 0.0000,  0.0000,  0.0000)
  73 O      5.127709    6.770130   20.469233    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:09:01  -5.64   +inf  -270.110053    3             
iter:   2  00:10:05  -5.56  -3.75  -270.109555    2             
iter:   3  00:11:09  -6.31  -3.87  -270.109117    2             
iter:   4  00:12:12  -6.14  -4.41  -270.108975    3             
iter:   5  00:13:16  -7.24  -4.56  -270.108985    2             
iter:   6  00:14:19  -6.98  -4.65  -270.109016    2             
iter:   7  00:15:23  -7.67  -4.80  -270.108990    2             

Converged after 7 iterations.

Dipole moment: (44.465474, -9.214362, 0.072775) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -612.889868
Potential:     +458.943484
External:        +0.000000
XC:            -126.867991
Entropy (-ST):   -0.521192
Local:          +10.965981
--------------------------
Free energy:   -270.369587
Extrapolated:  -270.108990

Fermi level: -2.26638

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53078    0.23341
  0   296     -2.49246    0.22640
  0   297     -2.35046    0.17466
  0   298     -2.02723    0.02096

  1   295     -2.59162    0.24069
  1   296     -2.55036    0.23620
  1   297     -2.44856    0.21520
  1   298     -2.36235    0.18077



Forces in eV/Ang:
  0 Cu    0.00313   -0.00653    0.03687
  1 Cu   -0.00609   -0.00212    0.05128
  2 Cu    0.00138   -0.00496    0.04104
  3 Cu    0.00114    0.00171    0.03307
  4 Cu   -0.00437   -0.01435   -0.05014
  5 Cu   -0.01209    0.02106    0.06387
  6 Cu   -0.01306   -0.02301   -0.03390
  7 Cu   -0.00978   -0.01083   -0.04462
  8 Cu   -0.02058    0.01798    0.04007
  9 Cu   -0.00164   -0.00122   -0.01193
 10 Cu    0.03153    0.01637    0.02739
 11 Cu    0.01325   -0.00349    0.03455
 12 Cu    0.04445   -0.06341    0.15543
 13 Cu    0.05826   -0.00604    0.12205
 14 Cu    0.01499   -0.00293   -0.02271
 15 Cu    0.04557    0.00235   -0.02010
 16 Cu   -0.00187    0.00411    0.05000
 17 Cu    0.01102    0.00003    0.04130
 18 Cu    0.00472    0.00537    0.03253
 19 Cu   -0.01260    0.00149    0.04177
 20 Cu   -0.01498   -0.04384   -0.00244
 21 Cu   -0.00096   -0.00089   -0.03863
 22 Cu   -0.01877    0.00377   -0.05750
 23 Cu    0.00177   -0.00009   -0.00807
 24 Cu    0.00204   -0.00443   -0.00690
 25 Cu    0.00032   -0.03941    0.04176
 26 Cu   -0.00267    0.00037   -0.01108
 27 Cu   -0.00798   -0.01978   -0.01668
 28 Cu    0.00281   -0.02329   -0.02710
 29 Cu    0.02023   -0.04314   -0.01213
 30 Cu   -0.00241   -0.00045    0.05073
 31 Cu    0.00583   -0.00067    0.04544
 32 Cu    0.00705    0.00466   -0.05775
 33 Cu   -0.00253   -0.02626   -0.07027
 34 Cu    0.00248    0.00679    0.01217
 35 Cu   -0.00310   -0.00144    0.00381
 36 Cu    0.02878    0.01227   -0.03135
 37 Cu    0.14688   -0.09069   -0.03519
 38 Cu   -0.00006    0.00421    0.04276
 39 Cu    0.00333    0.00628    0.05457
 40 Cu   -0.00956   -0.00423   -0.06018
 41 Cu    0.00641   -0.01128   -0.05321
 42 Cu    0.00510    0.00078   -0.02605
 43 Cu   -0.00200    0.00431   -0.00664
 44 Cu    0.00389    0.00575   -0.01297
 45 Cu    0.01735    0.01074   -0.01970
 46 Cu    0.00623    0.00752   -0.01435
 47 Cu   -0.00057    0.00754   -0.02864
 48 H    -0.02081    0.10197    0.03096
 49 H    -0.44749    0.25461   -0.75873
 50 H     0.57826    0.21566   -0.11824
 51 H    -0.01043    0.00979    0.00496
 52 H    -0.00493    0.01749    0.01036
 53 H    -0.12033   -0.10559   -0.00435
 54 H    -0.02513   -0.04800   -0.00041
 55 H     0.00198    0.03058    0.11166
 56 H     0.04331   -0.05390    0.10926
 57 H     0.01883   -0.01673    0.00953
 58 H     0.01126    0.00203    0.00664
 59 H    -0.03290    0.00115    0.02620
 60 H     0.01129   -0.03952    0.00263
 61 H    -0.00246   -0.02028    0.01052
 62 H     0.01636   -0.04968   -0.00216
 63 H    -0.01072   -0.00839    0.02711
 64 H    -0.01245   -0.00868   -0.00140
 65 H    -0.01184    0.00550   -0.00771
 66 O    -0.27822   -0.19432    0.23286
 67 O    -0.01129    0.06500   -0.00679
 68 O     0.01362   -0.03643   -0.00157
 69 O    -0.11483   -0.03855    0.11520
 70 O     0.02020    0.02289   -0.00501
 71 O    -0.02313   -0.04056   -0.00846
 72 O     0.00622   -0.00311    0.03007
 73 O    -0.00903    0.00693    0.00490

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|    H           H |  
 |   H|O      HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |  H |    H       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     1.141550    1.476759   14.209971    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440005    3.687532   14.183224    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740117    1.475538   14.205023    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013897    3.690144   14.194055    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.292511    4.392850   16.367973    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.024411    2.202923   16.359011    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.705581    4.430870   16.264555    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.439214    2.193512   16.287932    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728830    5.925108   14.193997    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013748    8.144409   14.192501    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294311    5.901590   14.210815    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577769    8.148272   14.184399    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578092    6.645707   16.273093    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287926    8.850196   16.299545    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006690    6.643686   16.307949    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297000    1.463501   14.199410    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578719    3.691261   14.188044    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161727    4.434505   16.251679    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.564641    2.205048   16.367636    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157359    5.922331   14.184534    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442053    8.142112   14.181468    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718773    8.874596   16.269562    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433171    6.654377   16.298164    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146824    8.869957   16.262435    ( 0.0000,  0.0000,  0.0000)
  48 H      0.368867    1.737536   19.776810    ( 0.0000,  0.0000,  0.0000)
  49 H      6.623269    2.860215   17.549976    ( 0.0000,  0.0000,  0.0000)
  50 H      6.620238    2.438900   20.031192    ( 0.0000,  0.0000,  0.0000)
  51 H      3.011213    4.611374   19.664773    ( 0.0000,  0.0000,  0.0000)
  52 H      4.177390    4.555991   18.576096    ( 0.0000,  0.0000,  0.0000)
  53 H      0.757613    3.863049   19.689819    ( 0.0000,  0.0000,  0.0000)
  54 H      1.369486    4.783174   18.540695    ( 0.0000,  0.0000,  0.0000)
  55 H      4.734067    1.522526   20.195451    ( 0.0000,  0.0000,  0.0000)
  56 H      4.679291    3.106906   20.214319    ( 0.0000,  0.0000,  0.0000)
  57 H      0.359997    6.075062   19.672481    ( 0.0000,  0.0000,  0.0000)
  58 H      7.360870    6.975484   18.564499    ( 0.0000,  0.0000,  0.0000)
  59 H      6.124615    6.797542   20.119397    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029119    8.968451   19.647014    ( 0.0000,  0.0000,  0.0000)
  61 H      4.205241    8.942566   18.567920    ( 0.0000,  0.0000,  0.0000)
  62 H      0.817460    8.338685   19.703087    ( 0.0000,  0.0000,  0.0000)
  63 H      1.333778    9.276315   18.556822    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664480    5.908328   20.085599    ( 0.0000,  0.0000,  0.0000)
  65 H      4.639854    7.627451   20.088189    ( 0.0000,  0.0000,  0.0000)
  66 O      7.576215    2.586746   19.625781    ( 0.0000,  0.0000,  0.0000)
  67 O      4.030602    4.604243   19.569549    ( 0.0000,  0.0000,  0.0000)
  68 O      1.377377    0.261434   19.556072    ( 0.0000,  0.0000,  0.0000)
  69 O      5.164441    2.324368   20.610496    ( 0.0000,  0.0000,  0.0000)
  70 O      7.504522    6.931656   19.563938    ( 0.0000,  0.0000,  0.0000)
  71 O      4.049921    8.907807   19.561648    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328111    4.730103   19.543884    ( 0.0000,  0.0000,  0.0000)
  73 O      5.127725    6.770118   20.469184    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:18:30  -5.75   +inf  -270.111048    3             
iter:   2  00:19:33  -7.03  -4.21  -270.110978    2             
iter:   3  00:20:37  -6.38  -4.35  -270.110968    3             
iter:   4  00:21:40  -6.65  -4.36  -270.110873    2             
iter:   5  00:22:44  -7.12  -4.40  -270.110840    2             
iter:   6  00:23:48  -7.06  -4.79  -270.110846    2             
iter:   7  00:24:51  -7.35  -4.89  -270.110868    2             
iter:   8  00:25:55  -8.28  -4.95  -270.110860    2             

Converged after 8 iterations.

Dipole moment: (44.497958, -9.196861, 0.071857) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -612.740293
Potential:     +458.826540
External:        +0.000000
XC:            -126.901215
Entropy (-ST):   -0.521172
Local:          +10.964694
--------------------------
Free energy:   -270.371446
Extrapolated:  -270.110860

Fermi level: -2.26702

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53143    0.23341
  0   296     -2.49309    0.22639
  0   297     -2.35108    0.17465
  0   298     -2.02795    0.02097

  1   295     -2.59227    0.24069
  1   296     -2.55101    0.23620
  1   297     -2.44920    0.21520
  1   298     -2.36304    0.18079



Forces in eV/Ang:
  0 Cu    0.00323   -0.00684    0.03665
  1 Cu   -0.00610   -0.00204    0.05106
  2 Cu    0.00141   -0.00516    0.04079
  3 Cu    0.00115    0.00187    0.03281
  4 Cu   -0.00422   -0.01428   -0.04915
  5 Cu   -0.01209    0.02098    0.06493
  6 Cu   -0.01310   -0.02306   -0.03279
  7 Cu   -0.00966   -0.01097   -0.04353
  8 Cu   -0.02043    0.01780    0.03927
  9 Cu   -0.00166   -0.00140   -0.01222
 10 Cu    0.03148    0.01625    0.02690
 11 Cu    0.01357   -0.00376    0.03431
 12 Cu    0.04469   -0.06389    0.15498
 13 Cu    0.05861   -0.00641    0.12190
 14 Cu    0.01549   -0.00394   -0.02244
 15 Cu    0.04498    0.00234   -0.01890
 16 Cu   -0.00194    0.00428    0.04974
 17 Cu    0.01102   -0.00007    0.04100
 18 Cu    0.00471    0.00561    0.03220
 19 Cu   -0.01275    0.00144    0.04150
 20 Cu   -0.01508   -0.04393   -0.00163
 21 Cu   -0.00095   -0.00082   -0.03780
 22 Cu   -0.01881    0.00383   -0.05673
 23 Cu    0.00189   -0.00014   -0.00871
 24 Cu    0.00221   -0.00421   -0.00743
 25 Cu    0.00038   -0.03940    0.04101
 26 Cu   -0.00274    0.00063   -0.01149
 27 Cu   -0.00806   -0.01967   -0.01666
 28 Cu    0.00321   -0.02204   -0.02646
 29 Cu    0.02058   -0.04292   -0.01222
 30 Cu   -0.00253   -0.00063    0.05059
 31 Cu    0.00582   -0.00058    0.04524
 32 Cu    0.00696    0.00464   -0.05655
 33 Cu   -0.00263   -0.02629   -0.06930
 34 Cu    0.00259    0.00686    0.01224
 35 Cu   -0.00323   -0.00174    0.00396
 36 Cu    0.02807    0.01080   -0.03074
 37 Cu    0.14759   -0.09141   -0.03571
 38 Cu    0.00001    0.00441    0.04247
 39 Cu    0.00347    0.00618    0.05421
 40 Cu   -0.00949   -0.00430   -0.05950
 41 Cu    0.00644   -0.01137   -0.05256
 42 Cu    0.00513    0.00094   -0.02558
 43 Cu   -0.00213    0.00421   -0.00728
 44 Cu    0.00382    0.00605   -0.01346
 45 Cu    0.01769    0.01128   -0.01958
 46 Cu    0.00616    0.00776   -0.01503
 47 Cu   -0.00100    0.00835   -0.02808
 48 H    -0.01735    0.08655    0.03521
 49 H    -0.44873    0.25557   -0.75578
 50 H     0.52499    0.20114   -0.09341
 51 H    -0.00933    0.00985    0.00499
 52 H    -0.00486    0.01754    0.01002
 53 H    -0.11414   -0.09401   -0.00546
 54 H    -0.02504   -0.04783    0.00162
 55 H    -0.00290    0.02470    0.10787
 56 H     0.03863   -0.05082    0.10719
 57 H     0.01704   -0.01406    0.00914
 58 H     0.01109    0.00195    0.00624
 59 H    -0.03253    0.00137    0.02619
 60 H     0.00910   -0.03929    0.00267
 61 H    -0.00249   -0.02009    0.01030
 62 H     0.01640   -0.04885   -0.00223
 63 H    -0.01075   -0.00838    0.02482
 64 H    -0.01243   -0.00842   -0.00121
 65 H    -0.01195    0.00595   -0.00770
 66 O    -0.21028   -0.15582    0.19301
 67 O    -0.01126    0.06568   -0.00587
 68 O     0.01305   -0.03625    0.00066
 69 O    -0.10956   -0.03440    0.12437
 70 O     0.02176    0.01960   -0.00340
 71 O    -0.01940   -0.04123   -0.00807
 72 O    -0.00425   -0.01957    0.02855
 73 O    -0.00990    0.00600    0.00566

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|    H           H |  
 |   H|O      HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |  H |    H       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     1.141495    1.476787   14.210103    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.439990    3.687506   14.183219    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740196    1.475554   14.205108    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013953    3.690104   14.194213    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.292672    4.392623   16.368468    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.024543    2.202831   16.359337    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.705662    4.430799   16.264540    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.439358    2.193475   16.287913    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728833    5.925080   14.193991    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013755    8.144367   14.192509    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294315    5.901456   14.210948    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577758    8.148253   14.184396    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578064    6.645615   16.273080    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287935    8.850120   16.299524    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006758    6.643511   16.307952    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297014    1.463503   14.199479    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578708    3.691229   14.188080    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161788    4.434475   16.251653    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.564980    2.204814   16.367691    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157350    5.922311   14.184542    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442064    8.142103   14.181454    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718820    8.874585   16.269544    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433189    6.654334   16.298157    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146824    8.869944   16.262383    ( 0.0000,  0.0000,  0.0000)
  48 H      0.368488    1.737986   19.776580    ( 0.0000,  0.0000,  0.0000)
  49 H      6.623771    2.860377   17.549267    ( 0.0000,  0.0000,  0.0000)
  50 H      6.621500    2.439430   20.030797    ( 0.0000,  0.0000,  0.0000)
  51 H      3.011225    4.611302   19.664743    ( 0.0000,  0.0000,  0.0000)
  52 H      4.177380    4.555851   18.576053    ( 0.0000,  0.0000,  0.0000)
  53 H      0.757241    3.863014   19.689781    ( 0.0000,  0.0000,  0.0000)
  54 H      1.369434    4.783267   18.540667    ( 0.0000,  0.0000,  0.0000)
  55 H      4.734045    1.522537   20.195516    ( 0.0000,  0.0000,  0.0000)
  56 H      4.679379    3.106699   20.214376    ( 0.0000,  0.0000,  0.0000)
  57 H      0.360023    6.075255   19.672479    ( 0.0000,  0.0000,  0.0000)
  58 H      7.360893    6.975734   18.564469    ( 0.0000,  0.0000,  0.0000)
  59 H      6.124575    6.797603   20.119347    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029156    8.968431   19.647023    ( 0.0000,  0.0000,  0.0000)
  61 H      4.205173    8.942454   18.567897    ( 0.0000,  0.0000,  0.0000)
  62 H      0.817481    8.338821   19.703041    ( 0.0000,  0.0000,  0.0000)
  63 H      1.333856    9.276453   18.556840    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664537    5.908263   20.085529    ( 0.0000,  0.0000,  0.0000)
  65 H      4.639800    7.627396   20.088121    ( 0.0000,  0.0000,  0.0000)
  66 O      7.574832    2.586168   19.626578    ( 0.0000,  0.0000,  0.0000)
  67 O      4.030593    4.604222   19.569470    ( 0.0000,  0.0000,  0.0000)
  68 O      1.377395    0.261602   19.556022    ( 0.0000,  0.0000,  0.0000)
  69 O      5.164039    2.324178   20.610549    ( 0.0000,  0.0000,  0.0000)
  70 O      7.504531    6.931953   19.563888    ( 0.0000,  0.0000,  0.0000)
  71 O      4.049830    8.907672   19.561584    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328135    4.730343   19.543967    ( 0.0000,  0.0000,  0.0000)
  73 O      5.127743    6.770101   20.469123    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:27:57  -5.45   +inf  -270.113228    3             
iter:   2  00:29:01  -6.41  -4.01  -270.112972    3             
iter:   3  00:30:04  -6.30  -4.23  -270.112973    3             
iter:   4  00:31:08  -6.50  -4.36  -270.112906    2             
iter:   5  00:32:12  -6.66  -4.30  -270.112826    2             
iter:   6  00:33:15  -6.86  -4.69  -270.112824    2             
iter:   7  00:34:19  -6.96  -4.80  -270.112840    2             
iter:   8  00:35:22  -8.16  -4.81  -270.112830    2             

Converged after 8 iterations.

Dipole moment: (44.534586, -9.173992, 0.070308) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -612.588227
Potential:     +458.707707
External:        +0.000000
XC:            -126.938155
Entropy (-ST):   -0.521204
Local:          +10.966447
--------------------------
Free energy:   -270.373432
Extrapolated:  -270.112830

Fermi level: -2.26792

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53233    0.23341
  0   296     -2.49400    0.22640
  0   297     -2.35196    0.17464
  0   298     -2.02880    0.02096

  1   295     -2.59320    0.24069
  1   296     -2.55194    0.23620
  1   297     -2.45009    0.21519
  1   298     -2.36391    0.18077



Forces in eV/Ang:
  0 Cu    0.00304   -0.00649    0.03863
  1 Cu   -0.00610   -0.00230    0.05316
  2 Cu    0.00134   -0.00485    0.04284
  3 Cu    0.00098    0.00152    0.03509
  4 Cu   -0.00437   -0.01430   -0.04985
  5 Cu   -0.01234    0.02126    0.06390
  6 Cu   -0.01307   -0.02293   -0.03374
  7 Cu   -0.00978   -0.01079   -0.04477
  8 Cu   -0.01948    0.01754    0.03726
  9 Cu   -0.00132   -0.00112   -0.01333
 10 Cu    0.03099    0.01634    0.02578
 11 Cu    0.01329   -0.00360    0.03337
 12 Cu    0.04428   -0.06316    0.15431
 13 Cu    0.05821   -0.00655    0.12193
 14 Cu    0.01567   -0.00392   -0.02097
 15 Cu    0.04528    0.00229   -0.01720
 16 Cu   -0.00177    0.00406    0.05204
 17 Cu    0.01107    0.00023    0.04324
 18 Cu    0.00469    0.00527    0.03456
 19 Cu   -0.01253    0.00170    0.04366
 20 Cu   -0.01473   -0.04419   -0.00259
 21 Cu   -0.00077   -0.00108   -0.03829
 22 Cu   -0.01874    0.00385   -0.05741
 23 Cu    0.00164   -0.00039   -0.00939
 24 Cu    0.00218   -0.00457   -0.00800
 25 Cu    0.00051   -0.03915    0.03968
 26 Cu   -0.00246    0.00010   -0.01229
 27 Cu   -0.00771   -0.01937   -0.01517
 28 Cu    0.00317   -0.02206   -0.02457
 29 Cu    0.02021   -0.04241   -0.01064
 30 Cu   -0.00228   -0.00044    0.05254
 31 Cu    0.00600   -0.00089    0.04738
 32 Cu    0.00738    0.00470   -0.05788
 33 Cu   -0.00249   -0.02642   -0.07033
 34 Cu    0.00242    0.00692    0.01170
 35 Cu   -0.00317   -0.00130    0.00296
 36 Cu    0.02834    0.01081   -0.02916
 37 Cu    0.14760   -0.09180   -0.03689
 38 Cu   -0.00013    0.00412    0.04488
 39 Cu    0.00322    0.00653    0.05638
 40 Cu   -0.00962   -0.00427   -0.06051
 41 Cu    0.00622   -0.01132   -0.05363
 42 Cu    0.00486    0.00075   -0.02624
 43 Cu   -0.00198    0.00427   -0.00833
 44 Cu    0.00363    0.00598   -0.01409
 45 Cu    0.01782    0.01086   -0.01786
 46 Cu    0.00634    0.00794   -0.01380
 47 Cu   -0.00072    0.00763   -0.02626
 48 H    -0.01323    0.06693    0.04081
 49 H    -0.45019    0.25668   -0.75261
 50 H     0.46117    0.18427   -0.06348
 51 H    -0.00825    0.00998    0.00495
 52 H    -0.00488    0.01753    0.00947
 53 H    -0.10699   -0.08033   -0.00638
 54 H    -0.02478   -0.04718    0.00453
 55 H    -0.00844    0.01827    0.10379
 56 H     0.03330   -0.04770    0.10493
 57 H     0.01532   -0.01091    0.00862
 58 H     0.01101    0.00216    0.00567
 59 H    -0.03224    0.00170    0.02612
 60 H     0.00643   -0.03909    0.00268
 61 H    -0.00265   -0.02010    0.00987
 62 H     0.01653   -0.04774   -0.00239
 63 H    -0.01064   -0.00840    0.02240
 64 H    -0.01245   -0.00812   -0.00113
 65 H    -0.01220    0.00648   -0.00785
 66 O    -0.14657   -0.12143    0.15665
 67 O    -0.01190    0.06672   -0.00569
 68 O     0.01213   -0.03561    0.00238
 69 O    -0.10867   -0.03013    0.13435
 70 O     0.02418    0.01704   -0.00278
 71 O    -0.01646   -0.04322   -0.00849
 72 O    -0.01555   -0.03546    0.02627
 73 O    -0.01065    0.00499    0.00556

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |  H |    H       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     1.141430    1.476821   14.210262    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.439972    3.687474   14.183213    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740292    1.475574   14.205210    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.014021    3.690056   14.194404    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.292866    4.392349   16.369069    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.024703    2.202718   16.359733    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.705760    4.430712   16.264524    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.439533    2.193431   16.287894    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728836    5.925046   14.193982    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013764    8.144316   14.192517    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294321    5.901294   14.211107    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577746    8.148229   14.184392    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578030    6.645503   16.273068    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287944    8.850029   16.299503    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006840    6.643299   16.307959    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297030    1.463506   14.199564    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578694    3.691191   14.188123    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161862    4.434438   16.251624    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.565393    2.204529   16.367755    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157340    5.922287   14.184551    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442079    8.142093   14.181437    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718878    8.874571   16.269525    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433211    6.654282   16.298149    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146824    8.869929   16.262324    ( 0.0000,  0.0000,  0.0000)
  48 H      0.368039    1.738491   19.776313    ( 0.0000,  0.0000,  0.0000)
  49 H      6.624373    2.860579   17.548404    ( 0.0000,  0.0000,  0.0000)
  50 H      6.622908    2.440041   20.030377    ( 0.0000,  0.0000,  0.0000)
  51 H      3.011242    4.611216   19.664708    ( 0.0000,  0.0000,  0.0000)
  52 H      4.177367    4.555683   18.576000    ( 0.0000,  0.0000,  0.0000)
  53 H      0.756804    3.862999   19.689732    ( 0.0000,  0.0000,  0.0000)
  54 H      1.369369    4.783381   18.540638    ( 0.0000,  0.0000,  0.0000)
  55 H      4.734005    1.522537   20.195588    ( 0.0000,  0.0000,  0.0000)
  56 H      4.679475    3.106453   20.214443    ( 0.0000,  0.0000,  0.0000)
  57 H      0.360052    6.075496   19.672476    ( 0.0000,  0.0000,  0.0000)
  58 H      7.360920    6.976038   18.564430    ( 0.0000,  0.0000,  0.0000)
  59 H      6.124527    6.797676   20.119287    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029194    8.968405   19.647035    ( 0.0000,  0.0000,  0.0000)
  61 H      4.205091    8.942320   18.567868    ( 0.0000,  0.0000,  0.0000)
  62 H      0.817507    8.338988   19.702985    ( 0.0000,  0.0000,  0.0000)
  63 H      1.333951    9.276620   18.556857    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664607    5.908185   20.085444    ( 0.0000,  0.0000,  0.0000)
  65 H      4.639735    7.627330   20.088039    ( 0.0000,  0.0000,  0.0000)
  66 O      7.573296    2.585548   19.627463    ( 0.0000,  0.0000,  0.0000)
  67 O      4.030582    4.604200   19.569374    ( 0.0000,  0.0000,  0.0000)
  68 O      1.377416    0.261807   19.555965    ( 0.0000,  0.0000,  0.0000)
  69 O      5.163555    2.323956   20.610637    ( 0.0000,  0.0000,  0.0000)
  70 O      7.504548    6.932306   19.563829    ( 0.0000,  0.0000,  0.0000)
  71 O      4.049726    8.907505   19.561507    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328139    4.730599   19.544064    ( 0.0000,  0.0000,  0.0000)
  73 O      5.127763    6.770078   20.469049    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:37:25  -5.24   +inf  -270.115411    3             
iter:   2  00:38:29  -6.49  -4.00  -270.115085    3             
iter:   3  00:39:32  -5.80  -4.21  -270.114885    3             
iter:   4  00:40:36  -6.42  -4.39  -270.114814    2             
iter:   5  00:41:39  -7.03  -4.54  -270.114762    2             
iter:   6  00:42:43  -6.79  -4.55  -270.114763    2             
iter:   7  00:43:47  -6.74  -4.74  -270.114812    2             
iter:   8  00:44:50  -7.98  -4.76  -270.114804    2             

Converged after 8 iterations.

Dipole moment: (44.573192, -9.147865, 0.069903) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -612.535856
Potential:     +458.680916
External:        +0.000000
XC:            -126.967221
Entropy (-ST):   -0.521183
Local:          +10.967948
--------------------------
Free energy:   -270.375395
Extrapolated:  -270.114804

Fermi level: -2.26927

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53370    0.23342
  0   296     -2.49536    0.22640
  0   297     -2.35328    0.17462
  0   298     -2.03023    0.02098

  1   295     -2.59461    0.24070
  1   296     -2.55334    0.23621
  1   297     -2.45127    0.21514
  1   298     -2.36526    0.18078



Forces in eV/Ang:
  0 Cu    0.00340   -0.00703    0.03349
  1 Cu   -0.00607   -0.00181    0.04781
  2 Cu    0.00148   -0.00526    0.03757
  3 Cu    0.00126    0.00219    0.02946
  4 Cu   -0.00374   -0.01427   -0.04809
  5 Cu   -0.01194    0.02119    0.06631
  6 Cu   -0.01339   -0.02324   -0.03171
  7 Cu   -0.00953   -0.01102   -0.04234
  8 Cu   -0.01918    0.01710    0.03786
  9 Cu   -0.00135   -0.00134   -0.01140
 10 Cu    0.03114    0.01580    0.02678
 11 Cu    0.01340   -0.00387    0.03419
 12 Cu    0.04494   -0.06273    0.14916
 13 Cu    0.05818   -0.00636    0.11635
 14 Cu    0.01486   -0.00363   -0.02447
 15 Cu    0.04492    0.00268   -0.02099
 16 Cu   -0.00207    0.00437    0.04631
 17 Cu    0.01094   -0.00035    0.03760
 18 Cu    0.00467    0.00581    0.02866
 19 Cu   -0.01294    0.00121    0.03823
 20 Cu   -0.01539   -0.04411   -0.00063
 21 Cu   -0.00092   -0.00094   -0.03687
 22 Cu   -0.01904    0.00379   -0.05617
 23 Cu    0.00194    0.00004   -0.00775
 24 Cu    0.00227   -0.00419   -0.00682
 25 Cu    0.00028   -0.03863    0.04094
 26 Cu   -0.00283    0.00064   -0.01078
 27 Cu   -0.00714   -0.01965   -0.01843
 28 Cu    0.00335   -0.02276   -0.02944
 29 Cu    0.02016   -0.04223   -0.01453
 30 Cu   -0.00277   -0.00073    0.04754
 31 Cu    0.00567   -0.00028    0.04192
 32 Cu    0.00677    0.00481   -0.05525
 33 Cu   -0.00278   -0.02651   -0.06861
 34 Cu    0.00230    0.00635    0.01225
 35 Cu   -0.00315   -0.00163    0.00467
 36 Cu    0.02833    0.01072   -0.03203
 37 Cu    0.14794   -0.09111   -0.04359
 38 Cu    0.00019    0.00451    0.03890
 39 Cu    0.00375    0.00581    0.05085
 40 Cu   -0.00937   -0.00425   -0.05916
 41 Cu    0.00661   -0.01136   -0.05224
 42 Cu    0.00529    0.00105   -0.02555
 43 Cu   -0.00200    0.00433   -0.00628
 44 Cu    0.00400    0.00632   -0.01251
 45 Cu    0.01747    0.01020   -0.02237
 46 Cu    0.00608    0.00769   -0.01727
 47 Cu   -0.00014    0.00692   -0.03021
 48 H    -0.00853    0.04524    0.04712
 49 H    -0.45187    0.25830   -0.74840
 50 H     0.38834    0.16526   -0.02931
 51 H    -0.00714    0.01013    0.00499
 52 H    -0.00494    0.01759    0.00890
 53 H    -0.09929   -0.06568   -0.00726
 54 H    -0.02456   -0.04652    0.00777
 55 H    -0.01453    0.01120    0.09942
 56 H     0.02714   -0.04384    0.10238
 57 H     0.01344   -0.00753    0.00809
 58 H     0.01099    0.00228    0.00508
 59 H    -0.03185    0.00205    0.02615
 60 H     0.00346   -0.03889    0.00280
 61 H    -0.00284   -0.02015    0.00937
 62 H     0.01666   -0.04654   -0.00243
 63 H    -0.01052   -0.00840    0.01986
 64 H    -0.01250   -0.00781   -0.00095
 65 H    -0.01246    0.00703   -0.00789
 66 O    -0.07359   -0.08256    0.11638
 67 O    -0.01257    0.06772   -0.00438
 68 O     0.01104   -0.03478    0.00546
 69 O    -0.10641   -0.02565    0.14537
 70 O     0.02699    0.01411   -0.00097
 71 O    -0.01330   -0.04530   -0.00736
 72 O    -0.02766   -0.05243    0.02428
 73 O    -0.01153    0.00392    0.00578

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        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |  H |    H       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     1.141353    1.476861   14.210449    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.439951    3.687436   14.183206    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740406    1.475597   14.205330    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.014102    3.689999   14.194631    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.293097    4.392026   16.369776    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.024891    2.202583   16.360196    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.705877    4.430609   16.264504    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.439740    2.193378   16.287870    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728841    5.925006   14.193973    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013775    8.144256   14.192528    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294326    5.901103   14.211296    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577730    8.148201   14.184387    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577990    6.645371   16.273053    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287957    8.849920   16.299474    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006938    6.643050   16.307965    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297050    1.463508   14.199664    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578677    3.691146   14.188175    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161950    4.434393   16.251591    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.565884    2.204190   16.367822    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157328    5.922258   14.184562    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442096    8.142081   14.181418    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718946    8.874554   16.269499    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433238    6.654222   16.298138    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146825    8.869909   16.262252    ( 0.0000,  0.0000,  0.0000)
  48 H      0.367521    1.739031   19.776013    ( 0.0000,  0.0000,  0.0000)
  49 H      6.625079    2.860822   17.547380    ( 0.0000,  0.0000,  0.0000)
  50 H      6.624399    2.440720   20.029967    ( 0.0000,  0.0000,  0.0000)
  51 H      3.011264    4.611115   19.664666    ( 0.0000,  0.0000,  0.0000)
  52 H      4.177352    4.555485   18.575936    ( 0.0000,  0.0000,  0.0000)
  53 H      0.756305    3.863019   19.689671    ( 0.0000,  0.0000,  0.0000)
  54 H      1.369294    4.783516   18.540613    ( 0.0000,  0.0000,  0.0000)
  55 H      4.733941    1.522517   20.195663    ( 0.0000,  0.0000,  0.0000)
  56 H      4.679573    3.106171   20.214517    ( 0.0000,  0.0000,  0.0000)
  57 H      0.360081    6.075788   19.672471    ( 0.0000,  0.0000,  0.0000)
  58 H      7.360953    6.976397   18.564384    ( 0.0000,  0.0000,  0.0000)
  59 H      6.124470    6.797764   20.119216    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029232    8.968375   19.647049    ( 0.0000,  0.0000,  0.0000)
  61 H      4.204993    8.942159   18.567832    ( 0.0000,  0.0000,  0.0000)
  62 H      0.817539    8.339188   19.702918    ( 0.0000,  0.0000,  0.0000)
  63 H      1.334063    9.276818   18.556870    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664688    5.908094   20.085344    ( 0.0000,  0.0000,  0.0000)
  65 H      4.639657    7.627254   20.087941    ( 0.0000,  0.0000,  0.0000)
  66 O      7.571671    2.584924   19.628397    ( 0.0000,  0.0000,  0.0000)
  67 O      4.030567    4.604178   19.569264    ( 0.0000,  0.0000,  0.0000)
  68 O      1.377438    0.262051   19.555905    ( 0.0000,  0.0000,  0.0000)
  69 O      5.162990    2.323706   20.610775    ( 0.0000,  0.0000,  0.0000)
  70 O      7.504574    6.932715   19.563763    ( 0.0000,  0.0000,  0.0000)
  71 O      4.049612    8.907301   19.561415    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328110    4.730851   19.544173    ( 0.0000,  0.0000,  0.0000)
  73 O      5.127783    6.770048   20.468963    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:46:54  -4.83   +inf  -270.119216    3             
iter:   2  00:47:58  -5.33  -3.63  -270.117752    3             
iter:   3  00:49:01  -5.90  -3.72  -270.116965    2             
iter:   4  00:50:05  -5.46  -4.14  -270.116685    3             
iter:   5  00:51:08  -6.46  -4.36  -270.116599    2             
iter:   6  00:52:12  -6.49  -4.46  -270.116563    2             
iter:   7  00:53:15  -6.89  -4.71  -270.116579    2             
iter:   8  00:54:19  -7.69  -4.74  -270.116587    2             

Converged after 8 iterations.

Dipole moment: (44.611477, -9.113893, 0.066742) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -612.309021
Potential:     +458.499676
External:        +0.000000
XC:            -127.016093
Entropy (-ST):   -0.521216
Local:          +10.969458
--------------------------
Free energy:   -270.377195
Extrapolated:  -270.116587

Fermi level: -2.27013

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53456    0.23341
  0   296     -2.49622    0.22640
  0   297     -2.35408    0.17459
  0   298     -2.03107    0.02097

  1   295     -2.59547    0.24070
  1   296     -2.55422    0.23621
  1   297     -2.45231    0.21520
  1   298     -2.36614    0.18078



Forces in eV/Ang:
  0 Cu    0.00306   -0.00642    0.04079
  1 Cu   -0.00609   -0.00232    0.05548
  2 Cu    0.00132   -0.00478    0.04501
  3 Cu    0.00100    0.00144    0.03745
  4 Cu   -0.00404   -0.01418   -0.04857
  5 Cu   -0.01237    0.02160    0.06499
  6 Cu   -0.01337   -0.02274   -0.03268
  7 Cu   -0.00982   -0.01074   -0.04394
  8 Cu   -0.01749    0.01663    0.03432
  9 Cu   -0.00058   -0.00070   -0.01364
 10 Cu    0.03024    0.01603    0.02471
 11 Cu    0.01277   -0.00335    0.03226
 12 Cu    0.04382   -0.06109    0.15000
 13 Cu    0.05712   -0.00681    0.11881
 14 Cu    0.01544   -0.00350   -0.01992
 15 Cu    0.04574    0.00241   -0.01599
 16 Cu   -0.00183    0.00408    0.05442
 17 Cu    0.01093    0.00030    0.04554
 18 Cu    0.00481    0.00523    0.03694
 19 Cu   -0.01239    0.00174    0.04595
 20 Cu   -0.01468   -0.04479   -0.00178
 21 Cu   -0.00046   -0.00140   -0.03699
 22 Cu   -0.01902    0.00391   -0.05651
 23 Cu    0.00154   -0.00057   -0.00915
 24 Cu    0.00223   -0.00504   -0.00785
 25 Cu    0.00050   -0.03820    0.03830
 26 Cu   -0.00231   -0.00060   -0.01225
 27 Cu   -0.00662   -0.01892   -0.01396
 28 Cu    0.00320   -0.02278   -0.02369
 29 Cu    0.01941   -0.04129   -0.00976
 30 Cu   -0.00228   -0.00049    0.05469
 31 Cu    0.00595   -0.00095    0.04961
 32 Cu    0.00755    0.00475   -0.05707
 33 Cu   -0.00246   -0.02656   -0.06965
 34 Cu    0.00191    0.00652    0.01123
 35 Cu   -0.00308   -0.00063    0.00245
 36 Cu    0.02898    0.01104   -0.02772
 37 Cu    0.14805   -0.09226   -0.04293
 38 Cu   -0.00018    0.00408    0.04729
 39 Cu    0.00322    0.00662    0.05859
 40 Cu   -0.00971   -0.00438   -0.06003
 41 Cu    0.00625   -0.01144   -0.05325
 42 Cu    0.00482    0.00068   -0.02575
 43 Cu   -0.00179    0.00444   -0.00847
 44 Cu    0.00360    0.00605   -0.01363
 45 Cu    0.01769    0.00949   -0.01699
 46 Cu    0.00653    0.00816   -0.01314
 47 Cu    0.00037    0.00557   -0.02493
 48 H    -0.00352    0.02215    0.05370
 49 H    -0.45407    0.25975   -0.74362
 50 H     0.30942    0.14487    0.00742
 51 H    -0.00607    0.01025    0.00500
 52 H    -0.00495    0.01759    0.00820
 53 H    -0.09165   -0.05112   -0.00801
 54 H    -0.02435   -0.04585    0.01173
 55 H    -0.02083    0.00391    0.09471
 56 H     0.02037   -0.03945    0.09937
 57 H     0.01153   -0.00407    0.00752
 58 H     0.01095    0.00259    0.00463
 59 H    -0.03143    0.00247    0.02607
 60 H     0.00037   -0.03865    0.00278
 61 H    -0.00294   -0.02017    0.00847
 62 H     0.01671   -0.04521   -0.00257
 63 H    -0.01041   -0.00838    0.01721
 64 H    -0.01257   -0.00748   -0.00090
 65 H    -0.01274    0.00766   -0.00810
 66 O     0.00300   -0.04261    0.07276
 67 O    -0.01312    0.06871   -0.00482
 68 O     0.00974   -0.03388    0.00658
 69 O    -0.10356   -0.02135    0.15643
 70 O     0.02976    0.01144   -0.00122
 71 O    -0.00979   -0.04756   -0.00835
 72 O    -0.03958   -0.06860    0.02037
 73 O    -0.01233    0.00285    0.00557

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |  H |    H       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     1.141257    1.476911   14.210685    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.439926    3.687388   14.183194    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740552    1.475626   14.205483    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.014205    3.689926   14.194922    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.293395    4.391613   16.370685    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.025132    2.202409   16.360792    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.706029    4.430476   16.264482    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.440009    2.193311   16.287845    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728846    5.924953   14.193960    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013788    8.144178   14.192541    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294334    5.900857   14.211537    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577711    8.148164   14.184380    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577941    6.645202   16.273037    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287972    8.849780   16.299442    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.007062    6.642729   16.307978    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297075    1.463512   14.199794    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578656    3.691088   14.188240    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162065    4.434336   16.251552    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.566522    2.203748   16.367901    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157313    5.922222   14.184575    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442119    8.142067   14.181392    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.719035    8.874531   16.269470    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433273    6.654145   16.298127    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146828    8.869882   16.262165    ( 0.0000,  0.0000,  0.0000)
  48 H      0.366872    1.739640   19.775650    ( 0.0000,  0.0000,  0.0000)
  49 H      6.625976    2.861146   17.546054    ( 0.0000,  0.0000,  0.0000)
  50 H      6.626051    2.441527   20.029569    ( 0.0000,  0.0000,  0.0000)
  51 H      3.011297    4.610986   19.664612    ( 0.0000,  0.0000,  0.0000)
  52 H      4.177332    4.555230   18.575852    ( 0.0000,  0.0000,  0.0000)
  53 H      0.755688    3.863100   19.689588    ( 0.0000,  0.0000,  0.0000)
  54 H      1.369196    4.783690   18.540593    ( 0.0000,  0.0000,  0.0000)
  55 H      4.733835    1.522463   20.195745    ( 0.0000,  0.0000,  0.0000)
  56 H      4.679677    3.105822   20.214606    ( 0.0000,  0.0000,  0.0000)
  57 H      0.360111    6.076178   19.672462    ( 0.0000,  0.0000,  0.0000)
  58 H      7.360995    6.976860   18.564322    ( 0.0000,  0.0000,  0.0000)
  59 H      6.124397    6.797879   20.119126    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029269    8.968335   19.647066    ( 0.0000,  0.0000,  0.0000)
  61 H      4.204865    8.941952   18.567784    ( 0.0000,  0.0000,  0.0000)
  62 H      0.817582    8.339448   19.702831    ( 0.0000,  0.0000,  0.0000)
  63 H      1.334207    9.277072   18.556877    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664793    5.907977   20.085216    ( 0.0000,  0.0000,  0.0000)
  65 H      4.639555    7.627158   20.087814    ( 0.0000,  0.0000,  0.0000)
  66 O      7.569862    2.584280   19.629437    ( 0.0000,  0.0000,  0.0000)
  67 O      4.030546    4.604156   19.569123    ( 0.0000,  0.0000,  0.0000)
  68 O      1.377461    0.262370   19.555835    ( 0.0000,  0.0000,  0.0000)
  69 O      5.162268    2.323400   20.611003    ( 0.0000,  0.0000,  0.0000)
  70 O      7.504620    6.933232   19.563681    ( 0.0000,  0.0000,  0.0000)
  71 O      4.049479    8.907029   19.561297    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328024    4.731108   19.544303    ( 0.0000,  0.0000,  0.0000)
  73 O      5.127805    6.770005   20.468853    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:56:23  -4.86   +inf  -270.120241    3             
iter:   2  00:57:27  -5.54  -3.68  -270.119370    3             
iter:   3  00:58:30  -6.03  -3.83  -270.118687    2             
iter:   4  00:59:34  -5.63  -4.09  -270.118430    3             
iter:   5  01:00:37  -6.23  -4.35  -270.118309    2             
iter:   6  01:01:41  -6.55  -4.61  -270.118274    2             
iter:   7  01:02:45  -6.57  -4.55  -270.118328    2             
iter:   8  01:03:48  -7.66  -4.64  -270.118328    2             

Converged after 8 iterations.

Dipole moment: (44.650523, -9.072259, 0.067328) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -612.225449
Potential:     +458.450568
External:        +0.000000
XC:            -127.053161
Entropy (-ST):   -0.521211
Local:          +10.970320
--------------------------
Free energy:   -270.378933
Extrapolated:  -270.118328

Fermi level: -2.27171

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53620    0.23342
  0   296     -2.49782    0.22640
  0   297     -2.35564    0.17458
  0   298     -2.03268    0.02098

  1   295     -2.59713    0.24071
  1   296     -2.55584    0.23622
  1   297     -2.45349    0.21508
  1   298     -2.36767    0.18076



Forces in eV/Ang:
  0 Cu    0.00335   -0.00704    0.03256
  1 Cu   -0.00603   -0.00186    0.04694
  2 Cu    0.00149   -0.00522    0.03673
  3 Cu    0.00114    0.00216    0.02861
  4 Cu   -0.00343   -0.01425   -0.04758
  5 Cu   -0.01209    0.02152    0.06686
  6 Cu   -0.01356   -0.02330   -0.03135
  7 Cu   -0.00948   -0.01104   -0.04215
  8 Cu   -0.01714    0.01621    0.03370
  9 Cu   -0.00084   -0.00100   -0.01243
 10 Cu    0.03042    0.01547    0.02463
 11 Cu    0.01302   -0.00380    0.03228
 12 Cu    0.04480   -0.06115    0.14253
 13 Cu    0.05763   -0.00637    0.11074
 14 Cu    0.01444   -0.00343   -0.02558
 15 Cu    0.04514    0.00299   -0.02177
 16 Cu   -0.00196    0.00433    0.04546
 17 Cu    0.01098   -0.00033    0.03674
 18 Cu    0.00451    0.00579    0.02775
 19 Cu   -0.01293    0.00127    0.03742
 20 Cu   -0.01533   -0.04457   -0.00044
 21 Cu   -0.00072   -0.00119   -0.03630
 22 Cu   -0.01914    0.00387   -0.05620
 23 Cu    0.00181    0.00006   -0.00844
 24 Cu    0.00235   -0.00449   -0.00782
 25 Cu    0.00033   -0.03770    0.03874
 26 Cu   -0.00269    0.00022   -0.01186
 27 Cu   -0.00594   -0.01945   -0.01932
 28 Cu    0.00348   -0.02338   -0.03098
 29 Cu    0.01953   -0.04120   -0.01581
 30 Cu   -0.00274   -0.00076    0.04669
 31 Cu    0.00574   -0.00031    0.04097
 32 Cu    0.00699    0.00495   -0.05506
 33 Cu   -0.00285   -0.02684   -0.06884
 34 Cu    0.00192    0.00587    0.01078
 35 Cu   -0.00296   -0.00112    0.00368
 36 Cu    0.02878    0.01054   -0.03260
 37 Cu    0.14822   -0.09114   -0.05227
 38 Cu    0.00024    0.00446    0.03800
 39 Cu    0.00371    0.00579    0.04997
 40 Cu   -0.00936   -0.00423   -0.05976
 41 Cu    0.00655   -0.01136   -0.05291
 42 Cu    0.00515    0.00111   -0.02614
 43 Cu   -0.00179    0.00447   -0.00721
 44 Cu    0.00398    0.00643   -0.01324
 45 Cu    0.01742    0.00888   -0.02398
 46 Cu    0.00613    0.00767   -0.01887
 47 Cu    0.00095    0.00495   -0.03105
 48 H     0.00285   -0.00316    0.06086
 49 H    -0.45661    0.26215   -0.73729
 50 H     0.21920    0.12204    0.04927
 51 H    -0.00516    0.01037    0.00512
 52 H    -0.00504    0.01771    0.00728
 53 H    -0.08370   -0.03641   -0.00878
 54 H    -0.02433   -0.04539    0.01596
 55 H    -0.02785   -0.00401    0.08981
 56 H     0.01212   -0.03375    0.09590
 57 H     0.00947   -0.00052    0.00690
 58 H     0.01101    0.00263    0.00410
 59 H    -0.03084    0.00283    0.02614
 60 H    -0.00311   -0.03842    0.00292
 61 H    -0.00305   -0.02023    0.00722
 62 H     0.01684   -0.04382   -0.00254
 63 H    -0.01024   -0.00830    0.01432
 64 H    -0.01269   -0.00712   -0.00071
 65 H    -0.01302    0.00816   -0.00808
 66 O     0.09746    0.00563    0.02164
 67 O    -0.01349    0.06962   -0.00192
 68 O     0.00855   -0.03302    0.01109
 69 O    -0.09767   -0.01723    0.16905
 70 O     0.03277    0.00780    0.00197
 71 O    -0.00583   -0.04945   -0.00510
 72 O    -0.05208   -0.08629    0.01781
 73 O    -0.01349    0.00164    0.00622

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |  H |    H       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     1.141137    1.476974   14.210981    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.439895    3.687327   14.183179    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740737    1.475663   14.205675    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.014338    3.689832   14.195291    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.293775    4.391088   16.371832    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.025437    2.202185   16.361537    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.706221    4.430307   16.264447    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.440351    2.193226   16.287807    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728853    5.924887   14.193943    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013806    8.144078   14.192556    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294344    5.900544   14.211842    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577686    8.148118   14.184369    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577880    6.644987   16.273011    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287993    8.849600   16.299392    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.007221    6.642321   16.307987    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297106    1.463515   14.199958    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578628    3.691015   14.188324    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162214    4.434261   16.251499    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.567340    2.203183   16.367979    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157294    5.922176   14.184590    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442147    8.142049   14.181359    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.719148    8.874498   16.269425    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433317    6.654048   16.298105    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146833    8.869844   16.262047    ( 0.0000,  0.0000,  0.0000)
  48 H      0.366072    1.740291   19.775223    ( 0.0000,  0.0000,  0.0000)
  49 H      6.627105    2.861572   17.544358    ( 0.0000,  0.0000,  0.0000)
  50 H      6.627757    2.442457   20.029258    ( 0.0000,  0.0000,  0.0000)
  51 H      3.011344    4.610823   19.664544    ( 0.0000,  0.0000,  0.0000)
  52 H      4.177306    4.554907   18.575740    ( 0.0000,  0.0000,  0.0000)
  53 H      0.754938    3.863280   19.689478    ( 0.0000,  0.0000,  0.0000)
  54 H      1.369071    4.783914   18.540587    ( 0.0000,  0.0000,  0.0000)
  55 H      4.733663    1.522355   20.195830    ( 0.0000,  0.0000,  0.0000)
  56 H      4.679774    3.105398   20.214709    ( 0.0000,  0.0000,  0.0000)
  57 H      0.360139    6.076694   19.672448    ( 0.0000,  0.0000,  0.0000)
  58 H      7.361049    6.977451   18.564240    ( 0.0000,  0.0000,  0.0000)
  59 H      6.124305    6.798028   20.119013    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029298    8.968283   19.647090    ( 0.0000,  0.0000,  0.0000)
  61 H      4.204702    8.941687   18.567719    ( 0.0000,  0.0000,  0.0000)
  62 H      0.817638    8.339786   19.702720    ( 0.0000,  0.0000,  0.0000)
  63 H      1.334392    9.277396   18.556872    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664925    5.907829   20.085054    ( 0.0000,  0.0000,  0.0000)
  65 H      4.639423    7.627040   20.087652    ( 0.0000,  0.0000,  0.0000)
  66 O      7.567984    2.583692   19.630519    ( 0.0000,  0.0000,  0.0000)
  67 O      4.030515    4.604138   19.568949    ( 0.0000,  0.0000,  0.0000)
  68 O      1.377484    0.262781   19.555762    ( 0.0000,  0.0000,  0.0000)
  69 O      5.161363    2.323031   20.611367    ( 0.0000,  0.0000,  0.0000)
  70 O      7.504694    6.933872   19.563585    ( 0.0000,  0.0000,  0.0000)
  71 O      4.049328    8.906669   19.561150    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327847    4.731339   19.544455    ( 0.0000,  0.0000,  0.0000)
  73 O      5.127827    6.769945   20.468714    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:05:54  -4.55   +inf  -270.129815    3             
iter:   2  01:06:57  -4.56  -3.26  -270.125631    3             
iter:   3  01:08:01  -5.27  -3.35  -270.120431    2             
iter:   4  01:09:05  -5.42  -4.06  -270.120044    3             
iter:   5  01:10:08  -6.12  -4.33  -270.119973    2             
iter:   6  01:11:12  -6.56  -4.27  -270.119901    2             
iter:   7  01:12:15  -6.45  -4.66  -270.119924    2             
iter:   8  01:13:19  -7.46  -4.67  -270.119937    2             

Converged after 8 iterations.

Dipole moment: (44.685330, -9.014810, 0.063072) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -612.015243
Potential:     +458.289395
External:        +0.000000
XC:            -127.105500
Entropy (-ST):   -0.521242
Local:          +10.972032
--------------------------
Free energy:   -270.380557
Extrapolated:  -270.119937

Fermi level: -2.27280

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53726    0.23342
  0   296     -2.49891    0.22640
  0   297     -2.35664    0.17453
  0   298     -2.03380    0.02098

  1   295     -2.59825    0.24071
  1   296     -2.55698    0.23622
  1   297     -2.45486    0.21516
  1   298     -2.36881    0.18079



Forces in eV/Ang:
  0 Cu    0.00307   -0.00641    0.04186
  1 Cu   -0.00606   -0.00234    0.05677
  2 Cu    0.00132   -0.00473    0.04617
  3 Cu    0.00099    0.00137    0.03876
  4 Cu   -0.00351   -0.01412   -0.04709
  5 Cu   -0.01249    0.02217    0.06630
  6 Cu   -0.01376   -0.02265   -0.03136
  7 Cu   -0.00977   -0.01059   -0.04304
  8 Cu   -0.01469    0.01538    0.02962
  9 Cu    0.00035   -0.00045   -0.01421
 10 Cu    0.02930    0.01568    0.02278
 11 Cu    0.01224   -0.00334    0.03027
 12 Cu    0.04313   -0.05823    0.14276
 13 Cu    0.05565   -0.00724    0.11320
 14 Cu    0.01499   -0.00327   -0.01878
 15 Cu    0.04626    0.00254   -0.01452
 16 Cu   -0.00188    0.00413    0.05574
 17 Cu    0.01079    0.00036    0.04673
 18 Cu    0.00486    0.00523    0.03819
 19 Cu   -0.01229    0.00177    0.04717
 20 Cu   -0.01462   -0.04554   -0.00103
 21 Cu   -0.00002   -0.00192   -0.03559
 22 Cu   -0.01945    0.00392   -0.05575
 23 Cu    0.00153   -0.00083   -0.00920
 24 Cu    0.00238   -0.00530   -0.00810
 25 Cu    0.00054   -0.03699    0.03601
 26 Cu   -0.00213   -0.00117   -0.01261
 27 Cu   -0.00502   -0.01820   -0.01234
 28 Cu    0.00331   -0.02362   -0.02317
 29 Cu    0.01843   -0.03958   -0.00884
 30 Cu   -0.00229   -0.00059    0.05587
 31 Cu    0.00593   -0.00100    0.05080
 32 Cu    0.00778    0.00499   -0.05615
 33 Cu   -0.00252   -0.02696   -0.06908
 34 Cu    0.00124    0.00604    0.01015
 35 Cu   -0.00304    0.00002    0.00160
 36 Cu    0.02997    0.01110   -0.02614
 37 Cu    0.14869   -0.09298   -0.05257
 38 Cu   -0.00018    0.00406    0.04854
 39 Cu    0.00327    0.00665    0.05967
 40 Cu   -0.00984   -0.00434   -0.06007
 41 Cu    0.00631   -0.01148   -0.05346
 42 Cu    0.00476    0.00056   -0.02581
 43 Cu   -0.00167    0.00458   -0.00892
 44 Cu    0.00353    0.00642   -0.01347
 45 Cu    0.01761    0.00786   -0.01618
 46 Cu    0.00664    0.00850   -0.01251
 47 Cu    0.00188    0.00284   -0.02320
 48 H     0.01026   -0.03068    0.06828
 49 H    -0.46002    0.26455   -0.72948
 50 H     0.12357    0.09820    0.09331
 51 H    -0.00457    0.01049    0.00509
 52 H    -0.00521    0.01779    0.00627
 53 H    -0.07640   -0.02304   -0.00923
 54 H    -0.02436   -0.04483    0.02140
 55 H    -0.03500   -0.01182    0.08477
 56 H     0.00282   -0.02721    0.09177
 57 H     0.00761    0.00304    0.00608
 58 H     0.01122    0.00304    0.00399
 59 H    -0.03020    0.00331    0.02596
 60 H    -0.00673   -0.03823    0.00271
 61 H    -0.00313   -0.02045    0.00534
 62 H     0.01695   -0.04225   -0.00279
 63 H    -0.00995   -0.00822    0.01163
 64 H    -0.01289   -0.00670   -0.00085
 65 H    -0.01339    0.00871   -0.00845
 66 O     0.18915    0.05188   -0.03086
 67 O    -0.01380    0.07044   -0.00299
 68 O     0.00725   -0.03197    0.01107
 69 O    -0.09198   -0.01386    0.18081
 70 O     0.03582    0.00496    0.00019
 71 O    -0.00183   -0.05180   -0.00637
 72 O    -0.06317   -0.10071    0.01074
 73 O    -0.01452    0.00046    0.00578

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |  H |    H       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     1.140993    1.477052   14.211342    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.439858    3.687252   14.183155    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740968    1.475710   14.205909    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.014503    3.689714   14.195749    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.294252    4.390436   16.373262    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.025814    2.201901   16.362465    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.706464    4.430095   16.264412    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.440784    2.193120   16.287769    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728862    5.924803   14.193920    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013830    8.143951   14.192574    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294356    5.900153   14.212218    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577655    8.148056   14.184353    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577808    6.644719   16.272988    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288020    8.849372   16.299338    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.007418    6.641813   16.308006    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297145    1.463520   14.200164    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578593    3.690924   14.188425    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162404    4.434168   16.251442    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.568374    2.202466   16.368056    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157270    5.922119   14.184606    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442183    8.142029   14.181317    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.719290    8.874452   16.269376    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433375    6.653927   16.298084    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146843    8.869790   16.261909    ( 0.0000,  0.0000,  0.0000)
  48 H      0.365108    1.740936   19.774733    ( 0.0000,  0.0000,  0.0000)
  49 H      6.628500    2.862125   17.542227    ( 0.0000,  0.0000,  0.0000)
  50 H      6.629343    2.443490   20.029138    ( 0.0000,  0.0000,  0.0000)
  51 H      3.011409    4.610621   19.664458    ( 0.0000,  0.0000,  0.0000)
  52 H      4.177272    4.554504   18.575596    ( 0.0000,  0.0000,  0.0000)
  53 H      0.754041    3.863604   19.689333    ( 0.0000,  0.0000,  0.0000)
  54 H      1.368912    4.784195   18.540610    ( 0.0000,  0.0000,  0.0000)
  55 H      4.733399    1.522165   20.195910    ( 0.0000,  0.0000,  0.0000)
  56 H      4.679844    3.104899   20.214822    ( 0.0000,  0.0000,  0.0000)
  57 H      0.360163    6.077364   19.672426    ( 0.0000,  0.0000,  0.0000)
  58 H      7.361118    6.978194   18.564135    ( 0.0000,  0.0000,  0.0000)
  59 H      6.124190    6.798217   20.118872    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029312    8.968217   19.647119    ( 0.0000,  0.0000,  0.0000)
  61 H      4.204497    8.941351   18.567631    ( 0.0000,  0.0000,  0.0000)
  62 H      0.817712    8.340219   19.702580    ( 0.0000,  0.0000,  0.0000)
  63 H      1.334624    9.277803   18.556847    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665089    5.907646   20.084850    ( 0.0000,  0.0000,  0.0000)
  65 H      4.639254    7.626895   20.087446    ( 0.0000,  0.0000,  0.0000)
  66 O      7.566206    2.583267   19.631546    ( 0.0000,  0.0000,  0.0000)
  67 O      4.030473    4.604127   19.568734    ( 0.0000,  0.0000,  0.0000)
  68 O      1.377503    0.263305   19.555686    ( 0.0000,  0.0000,  0.0000)
  69 O      5.160249    2.322595   20.611922    ( 0.0000,  0.0000,  0.0000)
  70 O      7.504809    6.934655   19.563468    ( 0.0000,  0.0000,  0.0000)
  71 O      4.049163    8.906199   19.560968    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327537    4.731509   19.544619    ( 0.0000,  0.0000,  0.0000)
  73 O      5.127846    6.769862   20.468541    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:15:23  -4.70   +inf  -270.123821    3             
iter:   2  01:16:26  -5.68  -3.68  -270.122497    3             
iter:   3  01:17:30  -5.82  -3.92  -270.121947    3             
iter:   4  01:18:33  -5.64  -3.96  -270.121662    3             
iter:   5  01:19:37  -6.08  -4.30  -270.121528    2             
iter:   6  01:20:41  -6.67  -4.55  -270.121488    2             
iter:   7  01:21:44  -6.47  -4.57  -270.121528    2             
iter:   8  01:22:48  -7.36  -4.61  -270.121539    2             
iter:   9  01:23:51  -6.70  -4.69  -270.121515    2             
iter:  10  01:24:55  -8.38  -4.80  -270.121503    2             

Converged after 10 iterations.

Dipole moment: (44.710490, -8.943785, 0.062988) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -611.831481
Potential:     +458.159427
External:        +0.000000
XC:            -127.153177
Entropy (-ST):   -0.521271
Local:          +10.964364
--------------------------
Free energy:   -270.382138
Extrapolated:  -270.121503

Fermi level: -2.27418

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53868    0.23343
  0   296     -2.50031    0.22641
  0   297     -2.35796    0.17450
  0   298     -2.03519    0.02099

  1   295     -2.59975    0.24072
  1   296     -2.55842    0.23623
  1   297     -2.45597    0.21508
  1   298     -2.37016    0.18077



Forces in eV/Ang:
  0 Cu    0.00326   -0.00663    0.03607
  1 Cu   -0.00600   -0.00208    0.05075
  2 Cu    0.00140   -0.00482    0.04032
  3 Cu    0.00100    0.00180    0.03249
  4 Cu   -0.00300   -0.01418   -0.04630
  5 Cu   -0.01241    0.02240    0.06762
  6 Cu   -0.01406   -0.02306   -0.03063
  7 Cu   -0.00955   -0.01068   -0.04196
  8 Cu   -0.01331    0.01456    0.02763
  9 Cu    0.00076   -0.00044   -0.01333
 10 Cu    0.02915    0.01503    0.02230
 11 Cu    0.01256   -0.00368    0.03061
 12 Cu    0.04341   -0.05756    0.13764
 13 Cu    0.05589   -0.00763    0.10876
 14 Cu    0.01502   -0.00354   -0.02089
 15 Cu    0.04634    0.00301   -0.01551
 16 Cu   -0.00190    0.00408    0.04953
 17 Cu    0.01086    0.00001    0.04064
 18 Cu    0.00466    0.00539    0.03185
 19 Cu   -0.01261    0.00156    0.04119
 20 Cu   -0.01502   -0.04563   -0.00017
 21 Cu   -0.00008   -0.00199   -0.03492
 22 Cu   -0.01959    0.00393   -0.05568
 23 Cu    0.00178   -0.00064   -0.00829
 24 Cu    0.00242   -0.00535   -0.00782
 25 Cu    0.00035   -0.03662    0.03620
 26 Cu   -0.00238   -0.00131   -0.01236
 27 Cu   -0.00424   -0.01864   -0.01470
 28 Cu    0.00342   -0.02360   -0.02517
 29 Cu    0.01825   -0.03932   -0.01149
 30 Cu   -0.00257   -0.00058    0.05015
 31 Cu    0.00586   -0.00064    0.04471
 32 Cu    0.00759    0.00523   -0.05502
 33 Cu   -0.00265   -0.02739   -0.06883
 34 Cu    0.00086    0.00563    0.01030
 35 Cu   -0.00319    0.00003    0.00308
 36 Cu    0.02994    0.01023   -0.02753
 37 Cu    0.15143   -0.09476   -0.06016
 38 Cu    0.00004    0.00409    0.04212
 39 Cu    0.00352    0.00620    0.05367
 40 Cu   -0.00961   -0.00423   -0.06011
 41 Cu    0.00649   -0.01144   -0.05343
 42 Cu    0.00494    0.00075   -0.02637
 43 Cu   -0.00155    0.00456   -0.00791
 44 Cu    0.00392    0.00669   -0.01285
 45 Cu    0.01785    0.00664   -0.01920
 46 Cu    0.00683    0.00842   -0.01555
 47 Cu    0.00266    0.00145   -0.02482
 48 H     0.01989   -0.05630    0.07541
 49 H    -0.46523    0.26809   -0.71809
 50 H     0.03042    0.07386    0.13491
 51 H    -0.00471    0.01074    0.00549
 52 H    -0.00521    0.01863    0.00504
 53 H    -0.06954   -0.01410   -0.00953
 54 H    -0.02460   -0.04538    0.02615
 55 H    -0.04097   -0.01899    0.07988
 56 H    -0.00743   -0.01835    0.08700
 57 H     0.00571    0.00500    0.00540
 58 H     0.01125    0.00198    0.00407
 59 H    -0.02892    0.00349    0.02617
 60 H    -0.01019   -0.03791    0.00282
 61 H    -0.00265   -0.02001    0.00282
 62 H     0.01688   -0.04131   -0.00252
 63 H    -0.01006   -0.00838    0.00897
 64 H    -0.01324   -0.00610   -0.00048
 65 H    -0.01343    0.00895   -0.00802
 66 O     0.30471    0.11311   -0.09706
 67 O    -0.01128    0.07152    0.00022
 68 O     0.00643   -0.03208    0.01508
 69 O    -0.06955   -0.01328    0.19111
 70 O     0.03488   -0.00069    0.00251
 71 O     0.00409   -0.04998   -0.00150
 72 O    -0.06778   -0.11338    0.00625
 73 O    -0.01735   -0.00036    0.00819

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |  H |    H       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     1.140823    1.477144   14.211773    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.439817    3.687160   14.183123    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741250    1.475765   14.206192    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.014709    3.689568   14.196314    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.294841    4.389639   16.375009    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.026274    2.201546   16.363593    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.706765    4.429832   16.264369    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.441322    2.192989   16.287728    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728873    5.924699   14.193892    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013860    8.143792   14.192595    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294372    5.899672   14.212677    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577617    8.147978   14.184331    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577725    6.644390   16.272961    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288054    8.849088   16.299272    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.007660    6.641189   16.308030    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297191    1.463525   14.200418    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578549    3.690814   14.188552    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162644    4.434052   16.251376    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.569667    2.201568   16.368113    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157241    5.922048   14.184624    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442227    8.142006   14.181263    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.719467    8.874388   16.269313    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433447    6.653780   16.298055    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146861    8.869715   16.261741    ( 0.0000,  0.0000,  0.0000)
  48 H      0.363972    1.741514   19.774186    ( 0.0000,  0.0000,  0.0000)
  49 H      6.630202    2.862833   17.539609    ( 0.0000,  0.0000,  0.0000)
  50 H      6.630576    2.444588   20.029339    ( 0.0000,  0.0000,  0.0000)
  51 H      3.011494    4.610374   19.664354    ( 0.0000,  0.0000,  0.0000)
  52 H      4.177228    4.554010   18.575410    ( 0.0000,  0.0000,  0.0000)
  53 H      0.752988    3.864117   19.689148    ( 0.0000,  0.0000,  0.0000)
  54 H      1.368713    4.784542   18.540677    ( 0.0000,  0.0000,  0.0000)
  55 H      4.733013    1.521863   20.195974    ( 0.0000,  0.0000,  0.0000)
  56 H      4.679861    3.104332   20.214939    ( 0.0000,  0.0000,  0.0000)
  57 H      0.360176    6.078218   19.672395    ( 0.0000,  0.0000,  0.0000)
  58 H      7.361204    6.979112   18.564003    ( 0.0000,  0.0000,  0.0000)
  59 H      6.124050    6.798454   20.118702    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029300    8.968133   19.647155    ( 0.0000,  0.0000,  0.0000)
  61 H      4.204242    8.940935   18.567508    ( 0.0000,  0.0000,  0.0000)
  62 H      0.817807    8.340763   19.702407    ( 0.0000,  0.0000,  0.0000)
  63 H      1.334911    9.278306   18.556792    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665289    5.907423   20.084600    ( 0.0000,  0.0000,  0.0000)
  65 H      4.639041    7.626721   20.087192    ( 0.0000,  0.0000,  0.0000)
  66 O      7.564818    2.583179   19.632350    ( 0.0000,  0.0000,  0.0000)
  67 O      4.030422    4.604128   19.568479    ( 0.0000,  0.0000,  0.0000)
  68 O      1.377513    0.263964   19.555614    ( 0.0000,  0.0000,  0.0000)
  69 O      5.158942    2.322081   20.612728    ( 0.0000,  0.0000,  0.0000)
  70 O      7.504969    6.935589   19.563334    ( 0.0000,  0.0000,  0.0000)
  71 O      4.048996    8.905602   19.560756    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327062    4.731578   19.544787    ( 0.0000,  0.0000,  0.0000)
  73 O      5.127854    6.769750   20.468335    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:27:04  -5.00   +inf  -270.125837    3             
iter:   2  01:28:08  -5.19  -3.56  -270.124652    3             
iter:   3  01:29:11  -5.94  -3.64  -270.123653    2             
iter:   4  01:30:15  -6.18  -4.16  -270.123531    3             
iter:   5  01:31:19  -6.46  -4.34  -270.123421    2             
iter:   6  01:32:22  -6.93  -4.43  -270.123419    2             
iter:   7  01:33:26  -6.78  -4.71  -270.123470    2             
iter:   8  01:34:29  -7.84  -4.72  -270.123460    2             

Converged after 8 iterations.

Dipole moment: (44.715361, -8.851998, 0.060153) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -611.733838
Potential:     +458.094512
External:        +0.000000
XC:            -127.188310
Entropy (-ST):   -0.521259
Local:          +10.964806
--------------------------
Free energy:   -270.384089
Extrapolated:  -270.123460

Fermi level: -2.27564

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.54014    0.23343
  0   296     -2.50180    0.22641
  0   297     -2.35936    0.17447
  0   298     -2.03671    0.02100

  1   295     -2.60130    0.24073
  1   296     -2.55993    0.23624
  1   297     -2.45747    0.21509
  1   298     -2.37170    0.18081



Forces in eV/Ang:
  0 Cu    0.00335   -0.00723    0.03887
  1 Cu   -0.00608   -0.00217    0.05358
  2 Cu    0.00143   -0.00523    0.04340
  3 Cu    0.00103    0.00183    0.03559
  4 Cu   -0.00285   -0.01392   -0.04453
  5 Cu   -0.01265    0.02235    0.06910
  6 Cu   -0.01407   -0.02283   -0.02869
  7 Cu   -0.00948   -0.01112   -0.04071
  8 Cu   -0.01136    0.01364    0.02394
  9 Cu    0.00074   -0.00051   -0.01359
 10 Cu    0.02778    0.01479    0.02049
 11 Cu    0.01281   -0.00380    0.02935
 12 Cu    0.04316   -0.05562    0.13230
 13 Cu    0.05524   -0.00785    0.10592
 14 Cu    0.01520   -0.00489   -0.01779
 15 Cu    0.04504    0.00330   -0.01202
 16 Cu   -0.00205    0.00461    0.05257
 17 Cu    0.01079    0.00009    0.04366
 18 Cu    0.00472    0.00589    0.03479
 19 Cu   -0.01268    0.00163    0.04427
 20 Cu   -0.01487   -0.04639    0.00071
 21 Cu    0.00020   -0.00190   -0.03333
 22 Cu   -0.01970    0.00435   -0.05425
 23 Cu    0.00162   -0.00112   -0.00931
 24 Cu    0.00293   -0.00538   -0.00894
 25 Cu    0.00092   -0.03573    0.03350
 26 Cu   -0.00189   -0.00131   -0.01296
 27 Cu   -0.00309   -0.01833   -0.01199
 28 Cu    0.00469   -0.02210   -0.02261
 29 Cu    0.01813   -0.03826   -0.00951
 30 Cu   -0.00269   -0.00114    0.05309
 31 Cu    0.00591   -0.00071    0.04770
 32 Cu    0.00793    0.00502   -0.05323
 33 Cu   -0.00274   -0.02752   -0.06726
 34 Cu    0.00135    0.00579    0.01054
 35 Cu   -0.00303   -0.00002    0.00369
 36 Cu    0.02951    0.00843   -0.02488
 37 Cu    0.15246   -0.09559   -0.06594
 38 Cu    0.00013    0.00460    0.04521
 39 Cu    0.00367    0.00628    0.05645
 40 Cu   -0.00961   -0.00443   -0.05945
 41 Cu    0.00633   -0.01173   -0.05321
 42 Cu    0.00474    0.00113   -0.02601
 43 Cu   -0.00184    0.00432   -0.00893
 44 Cu    0.00317    0.00734   -0.01359
 45 Cu    0.01778    0.00672   -0.01663
 46 Cu    0.00637    0.00841   -0.01418
 47 Cu    0.00281    0.00122   -0.02140
 48 H     0.02854   -0.07877    0.08123
 49 H    -0.46979    0.27169   -0.70583
 50 H    -0.03778    0.05664    0.16570
 51 H    -0.00566    0.01063    0.00581
 52 H    -0.00534    0.01863    0.00397
 53 H    -0.06727   -0.01201   -0.00868
 54 H    -0.02534   -0.04567    0.03120
 55 H    -0.04542   -0.02336    0.07710
 56 H    -0.01666   -0.01124    0.08314
 57 H     0.00505    0.00635    0.00479
 58 H     0.01178    0.00225    0.00475
 59 H    -0.02806    0.00382    0.02628
 60 H    -0.01301   -0.03768    0.00277
 61 H    -0.00246   -0.02021    0.00025
 62 H     0.01682   -0.03978   -0.00241
 63 H    -0.00989   -0.00763    0.00775
 64 H    -0.01356   -0.00578   -0.00056
 65 H    -0.01368    0.00907   -0.00804
 66 O     0.35967    0.14656   -0.13365
 67 O    -0.01019    0.07077    0.00079
 68 O     0.00592   -0.03176    0.01446
 69 O    -0.06124   -0.01336    0.19617
 70 O     0.03616   -0.00230    0.00151
 71 O     0.00688   -0.05033    0.00015
 72 O    -0.06904   -0.11287   -0.00130
 73 O    -0.01794   -0.00105    0.00848

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H       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     1.140628    1.477253   14.212278    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.439770    3.687048   14.183081    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741589    1.475831   14.206525    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.014961    3.689389   14.196998    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.295560    4.388680   16.377113    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.026826    2.201106   16.364944    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.707136    4.429508   16.264324    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.441977    2.192832   16.287692    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728886    5.924569   14.193853    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013899    8.143597   14.192615    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294393    5.899087   14.213226    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577572    8.147880   14.184300    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577633    6.643989   16.272937    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288100    8.848743   16.299199    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.007953    6.640432   16.308064    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297249    1.463531   14.200730    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578495    3.690680   14.188709    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162940    4.433902   16.251306    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.571266    2.200455   16.368133    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157206    5.921962   14.184641    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442280    8.141982   14.181196    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.719684    8.874302   16.269242    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433537    6.653602   16.298020    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146886    8.869615   16.261549    ( 0.0000,  0.0000,  0.0000)
  48 H      0.362656    1.741953   19.773587    ( 0.0000,  0.0000,  0.0000)
  49 H      6.632251    2.863729   17.536439    ( 0.0000,  0.0000,  0.0000)
  50 H      6.631224    2.445722   20.029999    ( 0.0000,  0.0000,  0.0000)
  51 H      3.011599    4.610076   19.664229    ( 0.0000,  0.0000,  0.0000)
  52 H      4.177172    4.553412   18.575173    ( 0.0000,  0.0000,  0.0000)
  53 H      0.751756    3.864854   19.688919    ( 0.0000,  0.0000,  0.0000)
  54 H      1.368464    4.784961   18.540811    ( 0.0000,  0.0000,  0.0000)
  55 H      4.732472    1.521420   20.196016    ( 0.0000,  0.0000,  0.0000)
  56 H      4.679790    3.103703   20.215053    ( 0.0000,  0.0000,  0.0000)
  57 H      0.360175    6.079290   19.672349    ( 0.0000,  0.0000,  0.0000)
  58 H      7.361313    6.980232   18.563843    ( 0.0000,  0.0000,  0.0000)
  59 H      6.123883    6.798747   20.118499    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029248    8.968029   19.647199    ( 0.0000,  0.0000,  0.0000)
  61 H      4.203932    8.940422   18.567340    ( 0.0000,  0.0000,  0.0000)
  62 H      0.817927    8.341442   19.702197    ( 0.0000,  0.0000,  0.0000)
  63 H      1.335262    9.278922   18.556699    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665528    5.907154   20.084296    ( 0.0000,  0.0000,  0.0000)
  65 H      4.638776    7.626514   20.086879    ( 0.0000,  0.0000,  0.0000)
  66 O      7.564038    2.583577   19.632789    ( 0.0000,  0.0000,  0.0000)
  67 O      4.030365    4.604146   19.568180    ( 0.0000,  0.0000,  0.0000)
  68 O      1.377511    0.264781   19.555547    ( 0.0000,  0.0000,  0.0000)
  69 O      5.157430    2.321473   20.613849    ( 0.0000,  0.0000,  0.0000)
  70 O      7.505186    6.936693   19.563175    ( 0.0000,  0.0000,  0.0000)
  71 O      4.048835    8.904857   19.560514    ( 0.0000,  0.0000,  0.0000)
  72 O      1.326391    4.731529   19.544939    ( 0.0000,  0.0000,  0.0000)
  73 O      5.127847    6.769603   20.468092    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:36:34  -4.95   +inf  -270.126911    3             
iter:   2  01:37:37  -5.92  -3.78  -270.126356    3             
iter:   3  01:38:41  -6.16  -4.07  -270.126232    3             
iter:   4  01:39:44  -6.53  -4.07  -270.126203    2             
iter:   5  01:40:48  -6.47  -4.34  -270.126146    2             
iter:   6  01:41:51  -7.22  -4.64  -270.126143    2             
iter:   7  01:42:55  -6.60  -4.67  -270.126152    2             
iter:   8  01:43:58  -7.95  -4.75  -270.126146    2             

Converged after 8 iterations.

Dipole moment: (44.694198, -8.739878, 0.060451) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -611.495144
Potential:     +457.895447
External:        +0.000000
XC:            -127.227743
Entropy (-ST):   -0.521350
Local:          +10.961969
--------------------------
Free energy:   -270.386822
Extrapolated:  -270.126146

Fermi level: -2.27678

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.54136    0.23344
  0   296     -2.50301    0.22643
  0   297     -2.36042    0.17443
  0   298     -2.03784    0.02100

  1   295     -2.60258    0.24074
  1   296     -2.56112    0.23624
  1   297     -2.45832    0.21500
  1   298     -2.37278    0.18078



Forces in eV/Ang:
  0 Cu    0.00320   -0.00615    0.03316
  1 Cu   -0.00574   -0.00196    0.04821
  2 Cu    0.00127   -0.00434    0.03756
  3 Cu    0.00068    0.00185    0.02985
  4 Cu   -0.00190   -0.01445   -0.04308
  5 Cu   -0.01270    0.02399    0.07045
  6 Cu   -0.01462   -0.02346   -0.02764
  7 Cu   -0.00918   -0.00979   -0.03952
  8 Cu   -0.00800    0.01249    0.01954
  9 Cu    0.00246   -0.00018   -0.01283
 10 Cu    0.02777    0.01440    0.01927
 11 Cu    0.01132   -0.00402    0.02720
 12 Cu    0.04197   -0.05292    0.12079
 13 Cu    0.05377   -0.00757    0.09575
 14 Cu    0.01359   -0.00271   -0.02347
 15 Cu    0.04834    0.00367   -0.01764
 16 Cu   -0.00159    0.00368    0.04680
 17 Cu    0.01084   -0.00014    0.03760
 18 Cu    0.00445    0.00502    0.02891
 19 Cu   -0.01234    0.00149    0.03814
 20 Cu   -0.01482   -0.04653    0.00159
 21 Cu    0.00081   -0.00353   -0.03199
 22 Cu   -0.02031    0.00327   -0.05417
 23 Cu    0.00182   -0.00114   -0.00678
 24 Cu    0.00247   -0.00528   -0.00746
 25 Cu    0.00032   -0.03439    0.03321
 26 Cu   -0.00225   -0.00207   -0.01237
 27 Cu   -0.00103   -0.01809   -0.01703
 28 Cu    0.00296   -0.02554   -0.02832
 29 Cu    0.01623   -0.03659   -0.01458
 30 Cu   -0.00240   -0.00026    0.04742
 31 Cu    0.00590   -0.00051    0.04191
 32 Cu    0.00783    0.00630   -0.05293
 33 Cu   -0.00301   -0.02849   -0.06760
 34 Cu   -0.00080    0.00459    0.00789
 35 Cu   -0.00278    0.00109    0.00232
 36 Cu    0.03206    0.01089   -0.03025
 37 Cu    0.15100   -0.09450   -0.07751
 38 Cu   -0.00005    0.00361    0.03912
 39 Cu    0.00330    0.00598    0.05044
 40 Cu   -0.00992   -0.00381   -0.06020
 41 Cu    0.00658   -0.01111   -0.05356
 42 Cu    0.00468    0.00005   -0.02654
 43 Cu   -0.00123    0.00443   -0.00693
 44 Cu    0.00428    0.00744   -0.01165
 45 Cu    0.01767    0.00355   -0.02262
 46 Cu    0.00710    0.00828   -0.01882
 47 Cu    0.00624   -0.00436   -0.02645
 48 H     0.03753   -0.09412    0.08563
 49 H    -0.47650    0.27650   -0.68965
 50 H    -0.06922    0.04731    0.17940
 51 H    -0.00775    0.01066    0.00646
 52 H    -0.00554    0.01911    0.00257
 53 H    -0.06829   -0.01843   -0.00658
 54 H    -0.02622   -0.04614    0.03424
 55 H    -0.04684   -0.02454    0.07668
 56 H    -0.02419   -0.00503    0.08068
 57 H     0.00565    0.00549    0.00450
 58 H     0.01241    0.00218    0.00517
 59 H    -0.02713    0.00401    0.02671
 60 H    -0.01465   -0.03767    0.00291
 61 H    -0.00205   -0.02068   -0.00301
 62 H     0.01645   -0.03893   -0.00178
 63 H    -0.00967   -0.00697    0.00762
 64 H    -0.01405   -0.00533   -0.00052
 65 H    -0.01382    0.00876   -0.00775
 66 O     0.37587    0.16424   -0.14667
 67 O    -0.00836    0.06857    0.00506
 68 O     0.00522   -0.03173    0.01690
 69 O    -0.04798   -0.01481    0.19479
 70 O     0.03641   -0.00271    0.00412
 71 O     0.00799   -0.04917    0.00622
 72 O    -0.06263   -0.10080   -0.00413
 73 O    -0.01837   -0.00111    0.00948

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O| H  Ou    Cu    Cu|  
 |   H|    H       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     1.140412    1.477378   14.212860    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.439722    3.686914   14.183028    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741996    1.475908   14.206914    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015266    3.689170   14.197817    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.296430    4.387537   16.379601    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.027480    2.200565   16.366524    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.707583    4.429117   16.264258    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.442783    2.192645   16.287642    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728903    5.924410   14.193811    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013947    8.143358   14.192641    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294418    5.898384   14.213881    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577517    8.147757   14.184259    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577535    6.643506   16.272896    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288154    8.848316   16.299097    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.008301    6.639523   16.308092    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297314    1.463536   14.201103    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578430    3.690521   14.188900    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163312    4.433722   16.251212    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.573223    2.199090   16.368070    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157164    5.921858   14.184665    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442345    8.141958   14.181116    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.719947    8.874180   16.269138    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433649    6.653387   16.297961    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146933    8.869468   16.261309    ( 0.0000,  0.0000,  0.0000)
  48 H      0.361149    1.742181   19.772937    ( 0.0000,  0.0000,  0.0000)
  49 H      6.634695    2.864864   17.532642    ( 0.0000,  0.0000,  0.0000)
  50 H      6.631085    2.446875   20.031252    ( 0.0000,  0.0000,  0.0000)
  51 H      3.011719    4.609718   19.664081    ( 0.0000,  0.0000,  0.0000)
  52 H      4.177100    4.552694   18.574872    ( 0.0000,  0.0000,  0.0000)
  53 H      0.750301    3.865838   19.688643    ( 0.0000,  0.0000,  0.0000)
  54 H      1.368150    4.785463   18.541034    ( 0.0000,  0.0000,  0.0000)
  55 H      4.731742    1.520804   20.196038    ( 0.0000,  0.0000,  0.0000)
  56 H      4.679593    3.103020   20.215163    ( 0.0000,  0.0000,  0.0000)
  57 H      0.360162    6.080616   19.672288    ( 0.0000,  0.0000,  0.0000)
  58 H      7.361451    6.981592   18.563651    ( 0.0000,  0.0000,  0.0000)
  59 H      6.123685    6.799108   20.118260    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029143    8.967898   19.647254    ( 0.0000,  0.0000,  0.0000)
  61 H      4.203557    8.939793   18.567107    ( 0.0000,  0.0000,  0.0000)
  62 H      0.818078    8.342283   19.701946    ( 0.0000,  0.0000,  0.0000)
  63 H      1.335689    9.279676   18.556560    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665813    5.906832   20.083928    ( 0.0000,  0.0000,  0.0000)
  65 H      4.638447    7.626266   20.086500    ( 0.0000,  0.0000,  0.0000)
  66 O      7.564044    2.584613   19.632750    ( 0.0000,  0.0000,  0.0000)
  67 O      4.030306    4.604180   19.567841    ( 0.0000,  0.0000,  0.0000)
  68 O      1.377489    0.265791   19.555495    ( 0.0000,  0.0000,  0.0000)
  69 O      5.155710    2.320747   20.615356    ( 0.0000,  0.0000,  0.0000)
  70 O      7.505473    6.937996   19.562998    ( 0.0000,  0.0000,  0.0000)
  71 O      4.048682    8.903935   19.560257    ( 0.0000,  0.0000,  0.0000)
  72 O      1.325504    4.731378   19.545063    ( 0.0000,  0.0000,  0.0000)
  73 O      5.127819    6.769414   20.467809    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:46:03  -4.62   +inf  -270.135521    3             
iter:   2  01:47:06  -4.84  -3.39  -270.132930    3             
iter:   3  01:48:10  -5.53  -3.49  -270.130304    2             
iter:   4  01:49:14  -5.65  -4.05  -270.130006    2             
iter:   5  01:50:17  -6.23  -4.34  -270.129976    2             
iter:   6  01:51:21  -6.91  -4.36  -270.129944    2             
iter:   7  01:52:24  -6.70  -4.64  -270.129953    2             
iter:   8  01:53:28  -7.73  -4.78  -270.129958    2             

Converged after 8 iterations.

Dipole moment: (44.640508, -8.598885, 0.057813) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -611.567050
Potential:     +457.963186
External:        +0.000000
XC:            -127.222959
Entropy (-ST):   -0.521370
Local:          +10.957549
--------------------------
Free energy:   -270.390643
Extrapolated:  -270.129958

Fermi level: -2.27772

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.54232    0.23344
  0   296     -2.50400    0.22644
  0   297     -2.36128    0.17438
  0   298     -2.03878    0.02100

  1   295     -2.60364    0.24075
  1   296     -2.56212    0.23625
  1   297     -2.45930    0.21501
  1   298     -2.37380    0.18082



Forces in eV/Ang:
  0 Cu    0.00337   -0.00689    0.03823
  1 Cu   -0.00611   -0.00207    0.05344
  2 Cu    0.00148   -0.00485    0.04288
  3 Cu    0.00113    0.00169    0.03540
  4 Cu   -0.00127   -0.01395   -0.04125
  5 Cu   -0.01265    0.02393    0.07157
  6 Cu   -0.01539   -0.02261   -0.02570
  7 Cu   -0.00946   -0.01034   -0.03859
  8 Cu   -0.00451    0.01041    0.01268
  9 Cu    0.00358    0.00056   -0.01444
 10 Cu    0.02619    0.01382    0.01553
 11 Cu    0.01115   -0.00322    0.02385
 12 Cu    0.03927   -0.04783    0.11279
 13 Cu    0.05166   -0.00897    0.09334
 14 Cu    0.01422   -0.00266   -0.01945
 15 Cu    0.04888    0.00264   -0.01252
 16 Cu   -0.00222    0.00450    0.05231
 17 Cu    0.01043    0.00007    0.04311
 18 Cu    0.00487    0.00564    0.03432
 19 Cu   -0.01240    0.00149    0.04372
 20 Cu   -0.01492   -0.04812    0.00230
 21 Cu    0.00136   -0.00345   -0.02996
 22 Cu   -0.02116    0.00417   -0.05248
 23 Cu    0.00214   -0.00167   -0.00821
 24 Cu    0.00285   -0.00632   -0.00919
 25 Cu    0.00055   -0.03280    0.02885
 26 Cu   -0.00165   -0.00342   -0.01357
 27 Cu    0.00068   -0.01610   -0.01264
 28 Cu    0.00383   -0.02548   -0.02223
 29 Cu    0.01533   -0.03431   -0.01093
 30 Cu   -0.00278   -0.00111    0.05250
 31 Cu    0.00582   -0.00071    0.04720
 32 Cu    0.00832    0.00579   -0.05161
 33 Cu   -0.00277   -0.02867   -0.06654
 34 Cu   -0.00110    0.00439    0.00664
 35 Cu   -0.00314    0.00242    0.00083
 36 Cu    0.03349    0.01191   -0.02862
 37 Cu    0.15114   -0.09767   -0.08372
 38 Cu    0.00019    0.00435    0.04452
 39 Cu    0.00377    0.00619    0.05541
 40 Cu   -0.00996   -0.00413   -0.05980
 41 Cu    0.00675   -0.01165   -0.05385
 42 Cu    0.00493    0.00057   -0.02650
 43 Cu   -0.00156    0.00483   -0.00857
 44 Cu    0.00365    0.00746   -0.01271
 45 Cu    0.01790    0.00213   -0.01673
 46 Cu    0.00708    0.00915   -0.01569
 47 Cu    0.00721   -0.00752   -0.01942
 48 H     0.04528   -0.09832    0.08645
 49 H    -0.48298    0.28092   -0.67197
 50 H    -0.05041    0.04940    0.16954
 51 H    -0.01094    0.01060    0.00731
 52 H    -0.00568    0.01937    0.00206
 53 H    -0.07363   -0.03451   -0.00352
 54 H    -0.02747   -0.04683    0.03513
 55 H    -0.04442   -0.02141    0.07927
 56 H    -0.02846   -0.00213    0.08048
 57 H     0.00753    0.00292    0.00436
 58 H     0.01335    0.00264    0.00690
 59 H    -0.02601    0.00421    0.02711
 60 H    -0.01490   -0.03771    0.00298
 61 H    -0.00154   -0.02126   -0.00523
 62 H     0.01594   -0.03806   -0.00120
 63 H    -0.00958   -0.00580    0.00942
 64 H    -0.01456   -0.00501   -0.00063
 65 H    -0.01385    0.00814   -0.00742
 66 O     0.33779    0.15834   -0.13427
 67 O    -0.00605    0.06488    0.00613
 68 O     0.00541   -0.03207    0.01439
 69 O    -0.03288   -0.01741    0.18309
 70 O     0.03431   -0.00116    0.00219
 71 O     0.00806   -0.04611    0.00763
 72 O    -0.04706   -0.07538   -0.00779
 73 O    -0.01802   -0.00059    0.01035

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    H       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     1.140181    1.477517   14.213509    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.439676    3.686756   14.182954    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742478    1.475997   14.207352    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015635    3.688905   14.198791    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.297475    4.386190   16.382532    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.028247    2.199894   16.368372    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.708128    4.428647   16.264177    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.443775    2.192418   16.287594    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728926    5.924213   14.193756    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014009    8.143062   14.192664    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294450    5.897540   14.214648    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577453    8.147598   14.184200    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577440    6.642930   16.272851    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288223    8.847786   16.298982    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.008714    6.638436   16.308126    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297388    1.463539   14.201549    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578350    3.690336   14.189125    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163784    4.433510   16.251095    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.575626    2.197398   16.367877    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157114    5.921732   14.184688    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442424    8.141934   14.181016    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.720268    8.874006   16.269015    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433789    6.653131   16.297883    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.147008    8.869252   16.261036    ( 0.0000,  0.0000,  0.0000)
  48 H      0.359431    1.742133   19.772224    ( 0.0000,  0.0000,  0.0000)
  49 H      6.637605    2.866312   17.528109    ( 0.0000,  0.0000,  0.0000)
  50 H      6.630077    2.448071   20.033198    ( 0.0000,  0.0000,  0.0000)
  51 H      3.011846    4.609289   19.663911    ( 0.0000,  0.0000,  0.0000)
  52 H      4.177007    4.551833   18.574491    ( 0.0000,  0.0000,  0.0000)
  53 H      0.748542    3.867058   19.688323    ( 0.0000,  0.0000,  0.0000)
  54 H      1.367749    4.786058   18.541373    ( 0.0000,  0.0000,  0.0000)
  55 H      4.730787    1.519989   20.196052    ( 0.0000,  0.0000,  0.0000)
  56 H      4.679223    3.102277   20.215275    ( 0.0000,  0.0000,  0.0000)
  57 H      0.360141    6.082240   19.672206    ( 0.0000,  0.0000,  0.0000)
  58 H      7.361631    6.983247   18.563428    ( 0.0000,  0.0000,  0.0000)
  59 H      6.123447    6.799551   20.117985    ( 0.0000,  0.0000,  0.0000)
  60 H      3.028972    8.967731   19.647322    ( 0.0000,  0.0000,  0.0000)
  61 H      4.203103    8.939015   18.566786    ( 0.0000,  0.0000,  0.0000)
  62 H      0.818269    8.343326   19.701648    ( 0.0000,  0.0000,  0.0000)
  63 H      1.336209    9.280604   18.556374    ( 0.0000,  0.0000,  0.0000)
  64 H      4.666147    5.906446   20.083484    ( 0.0000,  0.0000,  0.0000)
  65 H      4.638040    7.625967   20.086039    ( 0.0000,  0.0000,  0.0000)
  66 O      7.564878    2.586418   19.632161    ( 0.0000,  0.0000,  0.0000)
  67 O      4.030252    4.604227   19.567459    ( 0.0000,  0.0000,  0.0000)
  68 O      1.377437    0.267041   19.555451    ( 0.0000,  0.0000,  0.0000)
  69 O      5.153787    2.319863   20.617309    ( 0.0000,  0.0000,  0.0000)
  70 O      7.505840    6.939549   19.562790    ( 0.0000,  0.0000,  0.0000)
  71 O      4.048538    8.902805   19.559986    ( 0.0000,  0.0000,  0.0000)
  72 O      1.324414    4.731201   19.545137    ( 0.0000,  0.0000,  0.0000)
  73 O      5.127766    6.769177   20.467482    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:58:33  -4.76   +inf  -270.135317    2             
iter:   2  01:59:37  -6.06  -3.81  -270.134985    3             
iter:   3  02:00:40  -6.06  -3.91  -270.134983    2             
iter:   4  02:01:44  -6.07  -3.99  -270.134846    2             
iter:   5  02:02:47  -6.48  -4.21  -270.134758    3             
iter:   6  02:03:51  -6.59  -4.38  -270.134736    2             
iter:   7  02:04:54  -6.61  -4.53  -270.134744    2             
iter:   8  02:05:58  -7.88  -4.62  -270.134733    2             

Converged after 8 iterations.

Dipole moment: (44.551695, -8.424144, 0.058477) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -611.527165
Potential:     +457.914035
External:        +0.000000
XC:            -127.212023
Entropy (-ST):   -0.521433
Local:          +10.951138
--------------------------
Free energy:   -270.395449
Extrapolated:  -270.134733

Fermi level: -2.27832

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.54293    0.23344
  0   296     -2.50468    0.22645
  0   297     -2.36179    0.17434
  0   298     -2.03939    0.02100

  1   295     -2.60446    0.24077
  1   296     -2.56275    0.23626
  1   297     -2.45969    0.21495
  1   298     -2.37443    0.18084



Forces in eV/Ang:
  0 Cu    0.00335   -0.00621    0.03245
  1 Cu   -0.00554   -0.00200    0.04782
  2 Cu    0.00106   -0.00426    0.03705
  3 Cu    0.00050    0.00188    0.02958
  4 Cu   -0.00069   -0.01426   -0.03902
  5 Cu   -0.01298    0.02519    0.07369
  6 Cu   -0.01518   -0.02357   -0.02395
  7 Cu   -0.00871   -0.00972   -0.03666
  8 Cu   -0.00055    0.00894    0.00861
  9 Cu    0.00398    0.00059   -0.01213
 10 Cu    0.02448    0.01294    0.01472
 11 Cu    0.00974   -0.00365    0.02260
 12 Cu    0.03981   -0.04647    0.10097
 13 Cu    0.05210   -0.00741    0.08301
 14 Cu    0.01315   -0.00214   -0.02225
 15 Cu    0.04890    0.00357   -0.01573
 16 Cu   -0.00149    0.00374    0.04644
 17 Cu    0.01065   -0.00015    0.03699
 18 Cu    0.00447    0.00508    0.02826
 19 Cu   -0.01205    0.00152    0.03769
 20 Cu   -0.01469   -0.04815    0.00357
 21 Cu    0.00172   -0.00464   -0.02801
 22 Cu   -0.02091    0.00321   -0.05172
 23 Cu    0.00135   -0.00164   -0.00564
 24 Cu    0.00265   -0.00612   -0.00803
 25 Cu    0.00061   -0.03042    0.02807
 26 Cu   -0.00135   -0.00325   -0.01221
 27 Cu    0.00282   -0.01688   -0.01636
 28 Cu    0.00408   -0.02630   -0.02687
 29 Cu    0.01383   -0.03304   -0.01463
 30 Cu   -0.00237   -0.00043    0.04694
 31 Cu    0.00589   -0.00054    0.04144
 32 Cu    0.00819    0.00693   -0.04987
 33 Cu   -0.00341   -0.02934   -0.06552
 34 Cu   -0.00139    0.00301    0.00580
 35 Cu   -0.00140    0.00229    0.00266
 36 Cu    0.03312    0.01022   -0.03102
 37 Cu    0.14936   -0.09393   -0.09345
 38 Cu   -0.00014    0.00365    0.03855
 39 Cu    0.00322    0.00593    0.04941
 40 Cu   -0.01002   -0.00387   -0.05982
 41 Cu    0.00657   -0.01127   -0.05356
 42 Cu    0.00425    0.00001   -0.02652
 43 Cu   -0.00049    0.00447   -0.00644
 44 Cu    0.00400    0.00785   -0.01064
 45 Cu    0.01716   -0.00000   -0.02168
 46 Cu    0.00766    0.00833   -0.02050
 47 Cu    0.01009   -0.01078   -0.02370
 48 H     0.05148   -0.08562    0.08314
 49 H    -0.49067    0.28696   -0.65069
 50 H     0.02265    0.06436    0.13304
 51 H    -0.01487    0.01065    0.00823
 52 H    -0.00601    0.02002    0.00235
 53 H    -0.08077   -0.05830   -0.00033
 54 H    -0.02919   -0.04812    0.03136
 55 H    -0.03818   -0.01380    0.08534
 56 H    -0.02892   -0.00291    0.08373
 57 H     0.01140   -0.00322    0.00428
 58 H     0.01450    0.00210    0.00831
 59 H    -0.02516    0.00389    0.02793
 60 H    -0.01275   -0.03805    0.00327
 61 H    -0.00113   -0.02211   -0.00593
 62 H     0.01489   -0.03869    0.00001
 63 H    -0.00957   -0.00410    0.01210
 64 H    -0.01521   -0.00460   -0.00063
 65 H    -0.01384    0.00691   -0.00667
 66 O     0.24844    0.12520   -0.09201
 67 O    -0.00304    0.05767    0.00956
 68 O     0.00568   -0.03196    0.01391
 69 O    -0.02228   -0.01789    0.16185
 70 O     0.03190    0.00216    0.00415
 71 O     0.00470   -0.04174    0.01236
 72 O    -0.02794   -0.04056   -0.00602
 73 O    -0.01701    0.00038    0.01109

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    H       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     1.139951    1.477668   14.214227    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.439636    3.686568   14.182864    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743048    1.476097   14.207849    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016081    3.688579   14.199953    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.298745    4.384593   16.385962    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029153    2.199063   16.370499    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.708794    4.428078   16.264061    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445000    2.192144   16.287529    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728952    5.923969   14.193698    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014089    8.142694   14.192688    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294492    5.896530   14.215553    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577379    8.147395   14.184122    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577359    6.642234   16.272778    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288313    8.847125   16.298824    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.009202    6.637129   16.308143    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297475    1.463536   14.202085    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578259    3.690116   14.189406    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164383    4.433247   16.250933    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.578590    2.195307   16.367464    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157059    5.921578   14.184721    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442520    8.141915   14.180899    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.720657    8.873754   16.268838    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433968    6.652821   16.297752    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.147133    8.868934   16.260694    ( 0.0000,  0.0000,  0.0000)
  48 H      0.357465    1.741809   19.771406    ( 0.0000,  0.0000,  0.0000)
  49 H      6.641075    2.868186   17.522703    ( 0.0000,  0.0000,  0.0000)
  50 H      6.628379    2.449416   20.035833    ( 0.0000,  0.0000,  0.0000)
  51 H      3.011957    4.608773   19.663718    ( 0.0000,  0.0000,  0.0000)
  52 H      4.176883    4.550799   18.574011    ( 0.0000,  0.0000,  0.0000)
  53 H      0.746348    3.868450   19.687965    ( 0.0000,  0.0000,  0.0000)
  54 H      1.367223    4.786760   18.541842    ( 0.0000,  0.0000,  0.0000)
  55 H      4.729577    1.518963   20.196104    ( 0.0000,  0.0000,  0.0000)
  56 H      4.678635    3.101448   20.215423    ( 0.0000,  0.0000,  0.0000)
  57 H      0.360132    6.084207   19.672099    ( 0.0000,  0.0000,  0.0000)
  58 H      7.361870    6.985271   18.563176    ( 0.0000,  0.0000,  0.0000)
  59 H      6.123161    6.800098   20.117673    ( 0.0000,  0.0000,  0.0000)
  60 H      3.028727    8.967511   19.647409    ( 0.0000,  0.0000,  0.0000)
  61 H      4.202553    8.938043   18.566352    ( 0.0000,  0.0000,  0.0000)
  62 H      0.818508    8.344623   19.701299    ( 0.0000,  0.0000,  0.0000)
  63 H      1.336844    9.281760   18.556142    ( 0.0000,  0.0000,  0.0000)
  64 H      4.666540    5.905979   20.082942    ( 0.0000,  0.0000,  0.0000)
  65 H      4.637529    7.625597   20.085478    ( 0.0000,  0.0000,  0.0000)
  66 O      7.566321    2.589033   19.631086    ( 0.0000,  0.0000,  0.0000)
  67 O      4.030219    4.604262   19.567041    ( 0.0000,  0.0000,  0.0000)
  68 O      1.377343    0.268607   19.555415    ( 0.0000,  0.0000,  0.0000)
  69 O      5.151650    2.318771   20.619747    ( 0.0000,  0.0000,  0.0000)
  70 O      7.506299    6.941433   19.562554    ( 0.0000,  0.0000,  0.0000)
  71 O      4.048387    8.901426   19.559724    ( 0.0000,  0.0000,  0.0000)
  72 O      1.323162    4.731172   19.545158    ( 0.0000,  0.0000,  0.0000)
  73 O      5.127683    6.768884   20.467108    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:10:12  -4.50   +inf  -270.141914    3             
iter:   2  02:11:15  -5.46  -3.62  -270.140842    2             
iter:   3  02:12:19  -5.96  -3.72  -270.140340    2             
iter:   4  02:13:22  -4.95  -3.89  -270.140429    3             
iter:   5  02:14:26  -5.89  -4.10  -270.139842    2             
iter:   6  02:15:30  -6.20  -4.32  -270.139815    2             
iter:   7  02:16:33  -6.93  -4.42  -270.139800    2             
iter:   8  02:17:37  -7.28  -4.58  -270.139796    2             
iter:   9  02:18:40  -7.34  -4.70  -270.139774    2             
iter:  10  02:19:44  -7.94  -4.75  -270.139779    2             

Converged after 10 iterations.

Dipole moment: (44.427409, -8.203182, 0.056805) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -611.748168
Potential:     +458.078098
External:        +0.000000
XC:            -127.158886
Entropy (-ST):   -0.521485
Local:          +10.949919
--------------------------
Free energy:   -270.400521
Extrapolated:  -270.139779

Fermi level: -2.27889

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.54346    0.23344
  0   296     -2.50532    0.22647
  0   297     -2.36221    0.17426
  0   298     -2.03996    0.02100

  1   295     -2.60524    0.24079
  1   296     -2.56334    0.23626
  1   297     -2.46021    0.21494
  1   298     -2.37510    0.18089



Forces in eV/Ang:
  0 Cu    0.00350   -0.00679    0.03657
  1 Cu   -0.00583   -0.00203    0.05177
  2 Cu    0.00145   -0.00472    0.04122
  3 Cu    0.00096    0.00178    0.03362
  4 Cu   -0.00008   -0.01350   -0.03856
  5 Cu   -0.01293    0.02503    0.07407
  6 Cu   -0.01586   -0.02300   -0.02356
  7 Cu   -0.00883   -0.01056   -0.03699
  8 Cu    0.00371    0.00618    0.00198
  9 Cu    0.00508    0.00102   -0.01317
 10 Cu    0.02296    0.01160    0.01186
 11 Cu    0.00992   -0.00366    0.02049
 12 Cu    0.04008   -0.04491    0.09378
 13 Cu    0.05407   -0.00788    0.07939
 14 Cu    0.01452   -0.00307   -0.01746
 15 Cu    0.04919    0.00307   -0.01068
 16 Cu   -0.00209    0.00428    0.05070
 17 Cu    0.01031   -0.00006    0.04151
 18 Cu    0.00482    0.00554    0.03262
 19 Cu   -0.01226    0.00156    0.04216
 20 Cu   -0.01500   -0.04987    0.00348
 21 Cu    0.00196   -0.00443   -0.02739
 22 Cu   -0.02139    0.00413   -0.05164
 23 Cu    0.00154   -0.00176   -0.00734
 24 Cu    0.00330   -0.00721   -0.00940
 25 Cu    0.00083   -0.02853    0.02460
 26 Cu   -0.00106   -0.00450   -0.01306
 27 Cu    0.00431   -0.01662   -0.01285
 28 Cu    0.00525   -0.02579   -0.02271
 29 Cu    0.01367   -0.03129   -0.01163
 30 Cu   -0.00291   -0.00104    0.05097
 31 Cu    0.00572   -0.00053    0.04544
 32 Cu    0.00860    0.00648   -0.04940
 33 Cu   -0.00310   -0.02942   -0.06577
 34 Cu   -0.00156    0.00196    0.00603
 35 Cu   -0.00116    0.00297    0.00362
 36 Cu    0.03229    0.00790   -0.02691
 37 Cu    0.15133   -0.09602   -0.10256
 38 Cu    0.00013    0.00417    0.04305
 39 Cu    0.00377    0.00602    0.05384
 40 Cu   -0.00978   -0.00449   -0.06054
 41 Cu    0.00667   -0.01201   -0.05511
 42 Cu    0.00444    0.00070   -0.02777
 43 Cu   -0.00035    0.00483   -0.00836
 44 Cu    0.00364    0.00782   -0.01169
 45 Cu    0.01779   -0.00217   -0.01770
 46 Cu    0.00815    0.00884   -0.01847
 47 Cu    0.01173   -0.01442   -0.01921
 48 H     0.05432   -0.05243    0.07653
 49 H    -0.50149    0.29315   -0.62441
 50 H     0.13655    0.08925    0.07249
 51 H    -0.01900    0.01165    0.00919
 52 H    -0.00629    0.02205    0.00544
 53 H    -0.08422   -0.08594    0.00333
 54 H    -0.02969   -0.04933    0.02179
 55 H    -0.02575   -0.00086    0.09410
 56 H    -0.02289   -0.00938    0.09086
 57 H     0.01640   -0.01266    0.00354
 58 H     0.01540   -0.00068    0.01095
 59 H    -0.02353    0.00313    0.02878
 60 H    -0.00876   -0.03815    0.00344
 61 H    -0.00038   -0.02170   -0.00264
 62 H     0.01380   -0.04082    0.00104
 63 H    -0.01018   -0.00342    0.01648
 64 H    -0.01607   -0.00377   -0.00023
 65 H    -0.01342    0.00543   -0.00511
 66 O     0.09315    0.04786   -0.01744
 67 O     0.00230    0.05242    0.00655
 68 O     0.00857   -0.03358    0.00607
 69 O    -0.01543   -0.01935    0.12127
 70 O     0.01802    0.00362    0.00013
 71 O    -0.00090   -0.02972    0.00836
 72 O     0.00231   -0.00692    0.00201
 73 O    -0.01923    0.00296    0.01275

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    H       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     1.139745    1.477821   14.214991    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.439609    3.686344   14.182743    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743717    1.476203   14.208395    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016626    3.688177   14.201342    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.300303    4.382691   16.389977    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030240    2.198027   16.372946    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.709621    4.427380   16.263928    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.446522    2.191812   16.287474    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728984    5.923665   14.193620    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014197    8.142230   14.192702    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294548    5.895321   14.216608    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577294    8.147130   14.184014    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577307    6.641390   16.272688    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288437    8.846301   16.298633    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.009785    6.635556   16.308158    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297579    1.463519   14.202740    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578156    3.689855   14.189766    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165138    4.432907   16.250738    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582284    2.192688   16.366699    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.156997    5.921390   14.184752    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442636    8.141904   14.180750    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.721134    8.873388   16.268613    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.434200    6.652445   16.297564    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.147333    8.868463   16.260293    ( 0.0000,  0.0000,  0.0000)
  48 H      0.355194    1.741361   19.770402    ( 0.0000,  0.0000,  0.0000)
  49 H      6.645190    2.870644   17.516294    ( 0.0000,  0.0000,  0.0000)
  50 H      6.626630    2.451146   20.038932    ( 0.0000,  0.0000,  0.0000)
  51 H      3.012017    4.608160   19.663505    ( 0.0000,  0.0000,  0.0000)
  52 H      4.176716    4.549568   18.573429    ( 0.0000,  0.0000,  0.0000)
  53 H      0.743561    3.869867   19.687584    ( 0.0000,  0.0000,  0.0000)
  54 H      1.366531    4.787577   18.542412    ( 0.0000,  0.0000,  0.0000)
  55 H      4.728126    1.517759   20.196283    ( 0.0000,  0.0000,  0.0000)
  56 H      4.677813    3.100460   20.215687    ( 0.0000,  0.0000,  0.0000)
  57 H      0.360178    6.086534   19.671957    ( 0.0000,  0.0000,  0.0000)
  58 H      7.362194    6.987735   18.562908    ( 0.0000,  0.0000,  0.0000)
  59 H      6.122815    6.800770   20.117329    ( 0.0000,  0.0000,  0.0000)
  60 H      3.028413    8.967219   19.647521    ( 0.0000,  0.0000,  0.0000)
  61 H      4.201886    8.936823   18.565798    ( 0.0000,  0.0000,  0.0000)
  62 H      0.818808    8.346227   19.700895    ( 0.0000,  0.0000,  0.0000)
  63 H      1.337617    9.283211   18.555884    ( 0.0000,  0.0000,  0.0000)
  64 H      4.666993    5.905416   20.082283    ( 0.0000,  0.0000,  0.0000)
  65 H      4.636887    7.625131   20.084804    ( 0.0000,  0.0000,  0.0000)
  66 O      7.567512    2.592169   19.629886    ( 0.0000,  0.0000,  0.0000)
  67 O      4.030248    4.604265   19.566558    ( 0.0000,  0.0000,  0.0000)
  68 O      1.377201    0.270571   19.555337    ( 0.0000,  0.0000,  0.0000)
  69 O      5.149274    2.317401   20.622570    ( 0.0000,  0.0000,  0.0000)
  70 O      7.506782    6.943738   19.562255    ( 0.0000,  0.0000,  0.0000)
  71 O      4.048184    8.899805   19.559447    ( 0.0000,  0.0000,  0.0000)
  72 O      1.321909    4.731558   19.545166    ( 0.0000,  0.0000,  0.0000)
  73 O      5.127541    6.768540   20.466689    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:24:06  -4.49   +inf  -270.145458    3             
iter:   2  02:25:09  -5.93  -3.81  -270.145113    2             
iter:   3  02:26:13  -5.56  -3.84  -270.145210    3             
iter:   4  02:27:16  -5.59  -3.76  -270.144858    3             
iter:   5  02:28:20  -5.92  -4.01  -270.144586    2             
iter:   6  02:29:23  -6.20  -4.25  -270.144584    3             
iter:   7  02:30:27  -6.91  -4.43  -270.144537    2             
iter:   8  02:31:31  -7.45  -4.51  -270.144520    2             

Converged after 8 iterations.

Dipole moment: (44.287033, -7.932339, 0.057441) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -611.790793
Potential:     +458.075821
External:        +0.000000
XC:            -127.113742
Entropy (-ST):   -0.521555
Local:          +10.944971
--------------------------
Free energy:   -270.405298
Extrapolated:  -270.144520

Fermi level: -2.27849

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.54312    0.23345
  0   296     -2.50502    0.22649
  0   297     -2.36167    0.17418
  0   298     -2.03961    0.02101

  1   295     -2.60502    0.24081
  1   296     -2.56292    0.23626
  1   297     -2.45970    0.21490
  1   298     -2.37485    0.18096



Forces in eV/Ang:
  0 Cu    0.00385   -0.00702    0.03557
  1 Cu   -0.00564   -0.00189    0.05081
  2 Cu    0.00141   -0.00489    0.04021
  3 Cu    0.00119    0.00197    0.03253
  4 Cu    0.00144   -0.01304   -0.03502
  5 Cu   -0.01239    0.02534    0.07708
  6 Cu   -0.01693   -0.02296   -0.02008
  7 Cu   -0.00850   -0.01106   -0.03397
  8 Cu    0.00917    0.00279   -0.00745
  9 Cu    0.00688    0.00272   -0.01421
 10 Cu    0.02173    0.00954    0.00682
 11 Cu    0.00802   -0.00224    0.01430
 12 Cu    0.03729   -0.03947    0.07497
 13 Cu    0.05362   -0.00704    0.06637
 14 Cu    0.01416   -0.00071   -0.02114
 15 Cu    0.05024    0.00238   -0.01389
 16 Cu   -0.00229    0.00446    0.04967
 17 Cu    0.00991   -0.00030    0.04040
 18 Cu    0.00500    0.00587    0.03162
 19 Cu   -0.01212    0.00140    0.04146
 20 Cu   -0.01559   -0.05131    0.00592
 21 Cu    0.00238   -0.00478   -0.02352
 22 Cu   -0.02228    0.00455   -0.04936
 23 Cu    0.00196   -0.00087   -0.00751
 24 Cu    0.00279   -0.00837   -0.01091
 25 Cu    0.00001   -0.02423    0.01949
 26 Cu   -0.00103   -0.00589   -0.01424
 27 Cu    0.00625   -0.01540   -0.01690
 28 Cu    0.00495   -0.02792   -0.02637
 29 Cu    0.01178   -0.02795   -0.01652
 30 Cu   -0.00325   -0.00131    0.04994
 31 Cu    0.00530   -0.00038    0.04408
 32 Cu    0.00818    0.00639   -0.04675
 33 Cu   -0.00329   -0.02969   -0.06438
 34 Cu   -0.00310   -0.00051    0.00128
 35 Cu   -0.00031    0.00497    0.00080
 36 Cu    0.03334    0.00918   -0.03180
 37 Cu    0.14209   -0.09072   -0.11142
 38 Cu    0.00016    0.00440    0.04178
 39 Cu    0.00405    0.00573    0.05265
 40 Cu   -0.00965   -0.00482   -0.05958
 41 Cu    0.00717   -0.01244   -0.05405
 42 Cu    0.00479    0.00123   -0.02724
 43 Cu    0.00058    0.00580   -0.00910
 44 Cu    0.00488    0.00645   -0.01259
 45 Cu    0.01808   -0.00550   -0.02182
 46 Cu    0.00939    0.00874   -0.02419
 47 Cu    0.01497   -0.02014   -0.02211
 48 H     0.04630   -0.00085    0.06416
 49 H    -0.50887    0.29928   -0.59937
 50 H     0.24757    0.11682    0.01584
 51 H    -0.01964    0.01242    0.00973
 52 H    -0.00665    0.02233    0.00813
 53 H    -0.08349   -0.10001    0.00563
 54 H    -0.03058   -0.04791    0.00756
 55 H    -0.01483    0.01085    0.10499
 56 H    -0.01458   -0.02255    0.10255
 57 H     0.02124   -0.01798    0.00299
 58 H     0.01654    0.00035    0.01081
 59 H    -0.02344    0.00286    0.02970
 60 H    -0.00336   -0.03872    0.00372
 61 H    -0.00083   -0.02375    0.00228
 62 H     0.01196   -0.04135    0.00218
 63 H    -0.00984   -0.00060    0.01855
 64 H    -0.01654   -0.00339   -0.00036
 65 H    -0.01353    0.00382   -0.00427
 66 O    -0.02559   -0.03312    0.05720
 67 O     0.00007    0.04050    0.00972
 68 O     0.00831   -0.03154    0.00740
 69 O    -0.01252   -0.01047    0.08236
 70 O     0.01713    0.00698    0.00493
 71 O    -0.00739   -0.02364    0.00710
 72 O     0.01266    0.01934    0.01589
 73 O    -0.01520    0.00376    0.01285

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO   H     |  
 | H  |H Cu  HHCu    Ou  |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    H       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     1.139607    1.477952   14.215738    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.439613    3.686094   14.182573    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744490    1.476299   14.208952    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017278    3.687697   14.202947    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.302177    4.380477   16.394524    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.031525    2.196753   16.375648    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.710637    4.426552   16.263735    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.448397    2.191405   16.287397    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729025    5.923299   14.193514    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014335    8.141644   14.192688    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294616    5.893911   14.217795    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577196    8.146782   14.183854    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577309    6.640384   16.272538    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288599    8.845268   16.298369    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.010464    6.633700   16.308123    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297696    1.463468   14.203502    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578047    3.689561   14.190197    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166086    4.432486   16.250461    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586775    2.189480   16.365422    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.156936    5.921171   14.184770    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442783    8.141895   14.180551    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.721717    8.872857   16.268289    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.434505    6.651996   16.297253    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.147645    8.867770   16.259791    ( 0.0000,  0.0000,  0.0000)
  48 H      0.352491    1.741182   19.769061    ( 0.0000,  0.0000,  0.0000)
  49 H      6.650021    2.873842   17.508818    ( 0.0000,  0.0000,  0.0000)
  50 H      6.625803    2.453592   20.042108    ( 0.0000,  0.0000,  0.0000)
  51 H      3.012009    4.607447   19.663276    ( 0.0000,  0.0000,  0.0000)
  52 H      4.176490    4.548122   18.572754    ( 0.0000,  0.0000,  0.0000)
  53 H      0.740057    3.871188   19.687198    ( 0.0000,  0.0000,  0.0000)
  54 H      1.365625    4.788525   18.542990    ( 0.0000,  0.0000,  0.0000)
  55 H      4.726477    1.516445   20.196734    ( 0.0000,  0.0000,  0.0000)
  56 H      4.676784    3.099164   20.216215    ( 0.0000,  0.0000,  0.0000)
  57 H      0.360332    6.089231   19.671771    ( 0.0000,  0.0000,  0.0000)
  58 H      7.362632    6.990719   18.562626    ( 0.0000,  0.0000,  0.0000)
  59 H      6.122390    6.801584   20.116970    ( 0.0000,  0.0000,  0.0000)
  60 H      3.028059    8.966827   19.647667    ( 0.0000,  0.0000,  0.0000)
  61 H      4.201077    8.935287   18.565145    ( 0.0000,  0.0000,  0.0000)
  62 H      0.819176    8.348192   19.700441    ( 0.0000,  0.0000,  0.0000)
  63 H      1.338552    9.285033   18.555613    ( 0.0000,  0.0000,  0.0000)
  64 H      4.667507    5.904744   20.081488    ( 0.0000,  0.0000,  0.0000)
  65 H      4.636086    7.624540   20.084003    ( 0.0000,  0.0000,  0.0000)
  66 O      7.567463    2.595287   19.629132    ( 0.0000,  0.0000,  0.0000)
  67 O      4.030331    4.604154   19.566028    ( 0.0000,  0.0000,  0.0000)
  68 O      1.376986    0.273037   19.555220    ( 0.0000,  0.0000,  0.0000)
  69 O      5.146619    2.315769   20.625586    ( 0.0000,  0.0000,  0.0000)
  70 O      7.507293    6.946560   19.561925    ( 0.0000,  0.0000,  0.0000)
  71 O      4.047863    8.897938   19.559141    ( 0.0000,  0.0000,  0.0000)
  72 O      1.320737    4.732650   19.545273    ( 0.0000,  0.0000,  0.0000)
  73 O      5.127356    6.768145   20.466225    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:35:47  -4.34   +inf  -270.153104    3             
iter:   2  02:36:50  -4.99  -3.41  -270.151380    3             
iter:   3  02:37:54  -5.73  -3.52  -270.149882    2             
iter:   4  02:38:58  -5.60  -3.83  -270.149665    2             
iter:   5  02:40:01  -6.10  -4.02  -270.149457    3             
iter:   6  02:41:05  -6.58  -4.24  -270.149450    2             
iter:   7  02:42:08  -6.43  -4.32  -270.149465    2             
iter:   8  02:43:12  -7.51  -4.49  -270.149454    2             

Converged after 8 iterations.

Dipole moment: (44.158796, -7.591928, 0.054449) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -612.100148
Potential:     +458.313012
External:        +0.000000
XC:            -127.050442
Entropy (-ST):   -0.521568
Local:          +10.948908
--------------------------
Free energy:   -270.410239
Extrapolated:  -270.149454

Fermi level: -2.27999

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.54443    0.23342
  0   296     -2.50661    0.22651
  0   297     -2.36300    0.17409
  0   298     -2.04114    0.02101

  1   295     -2.60684    0.24083
  1   296     -2.56444    0.23626
  1   297     -2.46113    0.21488
  1   298     -2.37655    0.18106



Forces in eV/Ang:
  0 Cu    0.00297   -0.00730    0.03874
  1 Cu   -0.00583   -0.00237    0.05459
  2 Cu    0.00159   -0.00472    0.04434
  3 Cu    0.00029    0.00139    0.03707
  4 Cu    0.00109   -0.01316   -0.03189
  5 Cu   -0.01421    0.02667    0.07837
  6 Cu   -0.01584   -0.02311   -0.01607
  7 Cu   -0.00805   -0.01035   -0.03263
  8 Cu    0.01465    0.00055   -0.01645
  9 Cu    0.00612    0.00111   -0.01396
 10 Cu    0.01792    0.00977    0.00367
 11 Cu    0.00802   -0.00390    0.01012
 12 Cu    0.03692   -0.03703    0.06293
 13 Cu    0.05432   -0.00697    0.06165
 14 Cu    0.01371   -0.00470   -0.01298
 15 Cu    0.04874    0.00161   -0.00597
 16 Cu   -0.00174    0.00471    0.05375
 17 Cu    0.01055    0.00026    0.04417
 18 Cu    0.00431    0.00598    0.03517
 19 Cu   -0.01218    0.00180    0.04464
 20 Cu   -0.01373   -0.05276    0.00620
 21 Cu    0.00360   -0.00655   -0.02083
 22 Cu   -0.02179    0.00392   -0.04692
 23 Cu    0.00065   -0.00315   -0.00877
 24 Cu    0.00402   -0.00689   -0.01252
 25 Cu    0.00278   -0.02280    0.01404
 26 Cu    0.00155   -0.00488   -0.01464
 27 Cu    0.00972   -0.01447   -0.01003
 28 Cu    0.00830   -0.02405   -0.01840
 29 Cu    0.01187   -0.02497   -0.00994
 30 Cu   -0.00258   -0.00166    0.05356
 31 Cu    0.00640   -0.00085    0.04858
 32 Cu    0.01021    0.00751   -0.04427
 33 Cu   -0.00372   -0.03087   -0.06185
 34 Cu   -0.00132   -0.00010    0.00019
 35 Cu    0.00200    0.00414    0.00003
 36 Cu    0.03267    0.00426   -0.02512
 37 Cu    0.13606   -0.08745   -0.11519
 38 Cu    0.00031    0.00448    0.04611
 39 Cu    0.00350    0.00634    0.05576
 40 Cu   -0.00992   -0.00431   -0.05998
 41 Cu    0.00560   -0.01219   -0.05595
 42 Cu    0.00304    0.00051   -0.02786
 43 Cu   -0.00017    0.00415   -0.01048
 44 Cu    0.00200    0.00836   -0.01362
 45 Cu    0.01795   -0.00381   -0.01339
 46 Cu    0.00774    0.00864   -0.01948
 47 Cu    0.01626   -0.02126   -0.01400
 48 H     0.03711    0.05260    0.05315
 49 H    -0.51724    0.30456   -0.57123
 50 H     0.30392    0.13277   -0.02019
 51 H    -0.01631    0.01429    0.00973
 52 H    -0.00710    0.02332    0.01378
 53 H    -0.06620   -0.09253    0.00588
 54 H    -0.02984   -0.04535   -0.00585
 55 H    -0.00482    0.01982    0.11335
 56 H    -0.00721   -0.03470    0.11368
 57 H     0.02410   -0.02098    0.00126
 58 H     0.01731   -0.00024    0.01128
 59 H    -0.02285    0.00236    0.03051
 60 H     0.00099   -0.03857    0.00369
 61 H    -0.00151   -0.02440    0.01099
 62 H     0.01050   -0.04144    0.00261
 63 H    -0.00989    0.00134    0.01911
 64 H    -0.01697   -0.00258    0.00011
 65 H    -0.01349    0.00265   -0.00272
 66 O    -0.09727   -0.10901    0.10421
 67 O    -0.00497    0.03143    0.00571
 68 O     0.00944   -0.03049    0.00346
 69 O    -0.01685    0.00041    0.04384
 70 O     0.01165    0.00396    0.00510
 71 O    -0.01243   -0.01421   -0.00326
 72 O     0.00699    0.01017    0.02909
 73 O    -0.01429    0.00454    0.01301

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO   H     |  
 | H  |H Cu  HHCu    Ou  |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    H       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     1.139596    1.478044   14.216382    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.439645    3.685800   14.182344    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.745344    1.476387   14.209481    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018054    3.687113   14.204756    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304409    4.377930   16.399559    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.033029    2.195206   16.378577    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.711866    4.425540   16.263543    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450659    2.190911   16.287368    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729065    5.922845   14.193358    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014522    8.140935   14.192621    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294726    5.892285   14.219079    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577109    8.146352   14.183625    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577409    6.639210   16.272377    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288838    8.844038   16.298090    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.011257    6.631552   16.308088    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297846    1.463389   14.204378    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.577951    3.689223   14.190704    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.167253    4.431930   16.250149    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592133    2.185612   16.363479    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.156868    5.920900   14.184758    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442935    8.141910   14.180279    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.722414    8.872150   16.267923    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.434877    6.651465   16.296839    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.148097    8.866815   16.259243    ( 0.0000,  0.0000,  0.0000)
  48 H      0.349210    1.741812   19.767206    ( 0.0000,  0.0000,  0.0000)
  49 H      6.655591    2.877945   17.500269    ( 0.0000,  0.0000,  0.0000)
  50 H      6.626685    2.457069   20.045006    ( 0.0000,  0.0000,  0.0000)
  51 H      3.011947    4.606651   19.663034    ( 0.0000,  0.0000,  0.0000)
  52 H      4.176189    4.546460   18.572030    ( 0.0000,  0.0000,  0.0000)
  53 H      0.735866    3.872453   19.686811    ( 0.0000,  0.0000,  0.0000)
  54 H      1.364471    4.789628   18.543446    ( 0.0000,  0.0000,  0.0000)
  55 H      4.724697    1.515100   20.197622    ( 0.0000,  0.0000,  0.0000)
  56 H      4.675595    3.097383   20.217204    ( 0.0000,  0.0000,  0.0000)
  57 H      0.360646    6.092300   19.671520    ( 0.0000,  0.0000,  0.0000)
  58 H      7.363211    6.994275   18.562340    ( 0.0000,  0.0000,  0.0000)
  59 H      6.121865    6.802554   20.116622    ( 0.0000,  0.0000,  0.0000)
  60 H      3.027696    8.966311   19.647851    ( 0.0000,  0.0000,  0.0000)
  61 H      4.200100    8.933376   18.564467    ( 0.0000,  0.0000,  0.0000)
  62 H      0.819619    8.350569   19.699942    ( 0.0000,  0.0000,  0.0000)
  63 H      1.339662    9.287297   18.555336    ( 0.0000,  0.0000,  0.0000)
  64 H      4.668072    5.903953   20.080548    ( 0.0000,  0.0000,  0.0000)
  65 H      4.635096    7.623801   20.083074    ( 0.0000,  0.0000,  0.0000)
  66 O      7.565321    2.597689   19.629324    ( 0.0000,  0.0000,  0.0000)
  67 O      4.030424    4.603857   19.565408    ( 0.0000,  0.0000,  0.0000)
  68 O      1.376677    0.276111   19.555023    ( 0.0000,  0.0000,  0.0000)
  69 O      5.143588    2.313937   20.628529    ( 0.0000,  0.0000,  0.0000)
  70 O      7.507789    6.949930   19.561563    ( 0.0000,  0.0000,  0.0000)
  71 O      4.047349    8.895868   19.558706    ( 0.0000,  0.0000,  0.0000)
  72 O      1.319604    4.734471   19.545627    ( 0.0000,  0.0000,  0.0000)
  73 O      5.127119    6.767702   20.465723    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:48:35  -4.25   +inf  -270.156993    3             
iter:   2  02:49:38  -5.55  -3.61  -270.156009    3             
iter:   3  02:50:42  -5.77  -3.74  -270.155877    2             
iter:   4  02:51:45  -5.81  -3.80  -270.155639    2             
iter:   5  02:52:49  -5.95  -3.99  -270.155533    3             
iter:   6  02:53:52  -6.32  -4.17  -270.155477    2             
iter:   7  02:54:56  -6.00  -4.29  -270.155502    2             
iter:   8  02:55:59  -7.25  -4.39  -270.155484    2             
iter:   9  02:57:03  -6.78  -4.52  -270.155443    2             
iter:  10  02:58:06  -6.99  -4.68  -270.155442    2             
iter:  11  02:59:10  -8.21  -4.85  -270.155442    2             

Converged after 11 iterations.

Dipole moment: (44.059314, -7.186517, 0.052760) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -612.194039
Potential:     +458.378759
External:        +0.000000
XC:            -127.037893
Entropy (-ST):   -0.521644
Local:          +10.958553
--------------------------
Free energy:   -270.416264
Extrapolated:  -270.155442

Fermi level: -2.28193

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.54624    0.23340
  0   296     -2.50863    0.22653
  0   297     -2.36465    0.17394
  0   298     -2.04313    0.02102

  1   295     -2.60917    0.24087
  1   296     -2.56643    0.23627
  1   297     -2.46274    0.21478
  1   298     -2.37863    0.18113



Forces in eV/Ang:
  0 Cu    0.00358   -0.00645    0.03640
  1 Cu   -0.00549   -0.00188    0.05229
  2 Cu    0.00155   -0.00407    0.04125
  3 Cu    0.00077    0.00170    0.03376
  4 Cu    0.00365   -0.01252   -0.03055
  5 Cu   -0.01282    0.02756    0.07911
  6 Cu   -0.01772   -0.02341   -0.01533
  7 Cu   -0.00735   -0.01023   -0.03149
  8 Cu    0.02179   -0.00413   -0.02466
  9 Cu    0.00997    0.00205   -0.01346
 10 Cu    0.01814    0.00683    0.00215
 11 Cu    0.00588   -0.00364    0.00654
 12 Cu    0.03681   -0.03557    0.05005
 13 Cu    0.05795   -0.00672    0.05008
 14 Cu    0.01555   -0.00301   -0.01272
 15 Cu    0.05233   -0.00056   -0.00629
 16 Cu   -0.00216    0.00388    0.05120
 17 Cu    0.00980   -0.00023    0.04148
 18 Cu    0.00490    0.00532    0.03282
 19 Cu   -0.01190    0.00149    0.04231
 20 Cu   -0.01509   -0.05444    0.00728
 21 Cu    0.00400   -0.00772   -0.01880
 22 Cu   -0.02312    0.00365   -0.04734
 23 Cu    0.00204   -0.00243   -0.00715
 24 Cu    0.00353   -0.00826   -0.01106
 25 Cu    0.00066   -0.01881    0.01219
 26 Cu    0.00037   -0.00660   -0.01354
 27 Cu    0.01021   -0.01409   -0.00899
 28 Cu    0.00741   -0.02785   -0.01921
 29 Cu    0.01070   -0.02207   -0.00983
 30 Cu   -0.00317   -0.00095    0.05103
 31 Cu    0.00558   -0.00035    0.04540
 32 Cu    0.00876    0.00811   -0.04380
 33 Cu   -0.00385   -0.03092   -0.06326
 34 Cu   -0.00397   -0.00407   -0.00268
 35 Cu    0.00278    0.00524   -0.00115
 36 Cu    0.03278    0.00249   -0.02299
 37 Cu    0.12818   -0.08190   -0.12252
 38 Cu    0.00015    0.00370    0.04326
 39 Cu    0.00398    0.00577    0.05349
 40 Cu   -0.00968   -0.00506   -0.06091
 41 Cu    0.00685   -0.01277   -0.05626
 42 Cu    0.00389    0.00033   -0.02899
 43 Cu    0.00186    0.00502   -0.01037
 44 Cu    0.00500    0.00661   -0.01209
 45 Cu    0.01957   -0.00886   -0.01402
 46 Cu    0.01166    0.00877   -0.02063
 47 Cu    0.02145   -0.02866   -0.01367
 48 H     0.03872    0.07848    0.05148
 49 H    -0.52778    0.30960   -0.53961
 50 H     0.26079    0.12183   -0.01469
 51 H    -0.00900    0.01812    0.00886
 52 H    -0.00697    0.02683    0.01861
 53 H    -0.03024   -0.06084    0.00458
 54 H    -0.02702   -0.04177   -0.01081
 55 H     0.00049    0.02011    0.11373
 56 H    -0.00844   -0.03354    0.11654
 57 H     0.02308   -0.02100   -0.00201
 58 H     0.01662   -0.00447    0.01047
 59 H    -0.02155    0.00147    0.03058
 60 H     0.00199   -0.03767    0.00261
 61 H    -0.00148   -0.02320    0.01704
 62 H     0.00966   -0.04149    0.00187
 63 H    -0.01078    0.00006    0.01625
 64 H    -0.01743   -0.00058    0.00115
 65 H    -0.01290    0.00224   -0.00056
 66 O    -0.05864   -0.13057    0.08663
 67 O    -0.01396    0.02870    0.00165
 68 O     0.01196   -0.03420    0.00300
 69 O    -0.01041    0.00965    0.02266
 70 O     0.00585   -0.01026    0.00705
 71 O    -0.01272   -0.00460   -0.01078
 72 O    -0.02084   -0.04394    0.03435
 73 O    -0.01935    0.00518    0.01184

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO   H     |  
 | H  |H Cu  HHCu    Ou  |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    H       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     1.139810    1.478041   14.216812    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.439757    3.685468   14.182045    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.746290    1.476434   14.209949    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018954    3.686411   14.206761    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307059    4.375010   16.405008    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.034811    2.193343   16.381604    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.713368    4.424340   16.263347    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.453409    2.190294   16.287383    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729120    5.922297   14.193154    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014763    8.140069   14.192506    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294863    5.890453   14.220447    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577020    8.145807   14.183322    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577634    6.637850   16.272206    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.289154    8.842535   16.297777    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.012168    6.629101   16.308045    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298008    1.463233   14.205358    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.577879    3.688846   14.191289    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.168678    4.431196   16.249816    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.598435    2.181011   16.360597    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.156818    5.920580   14.184707    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.443127    8.141940   14.179932    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.723261    8.871174   16.267488    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.435377    6.650846   16.296281    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.148773    8.865468   16.258640    ( 0.0000,  0.0000,  0.0000)
  48 H      0.345279    1.743692   19.764693    ( 0.0000,  0.0000,  0.0000)
  49 H      6.661928    2.883173   17.490713    ( 0.0000,  0.0000,  0.0000)
  50 H      6.629217    2.461713   20.047597    ( 0.0000,  0.0000,  0.0000)
  51 H      3.011900    4.605823   19.662775    ( 0.0000,  0.0000,  0.0000)
  52 H      4.175794    4.544616   18.571313    ( 0.0000,  0.0000,  0.0000)
  53 H      0.731257    3.874001   19.686412    ( 0.0000,  0.0000,  0.0000)
  54 H      1.363042    4.790926   18.543698    ( 0.0000,  0.0000,  0.0000)
  55 H      4.722827    1.513737   20.199092    ( 0.0000,  0.0000,  0.0000)
  56 H      4.674205    3.095027   20.218832    ( 0.0000,  0.0000,  0.0000)
  57 H      0.361148    6.095776   19.671155    ( 0.0000,  0.0000,  0.0000)
  58 H      7.363958    6.998431   18.562048    ( 0.0000,  0.0000,  0.0000)
  59 H      6.121220    6.803691   20.116313    ( 0.0000,  0.0000,  0.0000)
  60 H      3.027332    8.965649   19.648069    ( 0.0000,  0.0000,  0.0000)
  61 H      4.198927    8.931031   18.563836    ( 0.0000,  0.0000,  0.0000)
  62 H      0.820155    8.353433   19.699394    ( 0.0000,  0.0000,  0.0000)
  63 H      1.340954    9.290066   18.555021    ( 0.0000,  0.0000,  0.0000)
  64 H      4.668676    5.903051   20.079458    ( 0.0000,  0.0000,  0.0000)
  65 H      4.633883    7.622886   20.082026    ( 0.0000,  0.0000,  0.0000)
  66 O      7.561175    2.599020   19.630412    ( 0.0000,  0.0000,  0.0000)
  67 O      4.030423    4.603352   19.564641    ( 0.0000,  0.0000,  0.0000)
  68 O      1.376258    0.279890   19.554725    ( 0.0000,  0.0000,  0.0000)
  69 O      5.140170    2.311972   20.631224    ( 0.0000,  0.0000,  0.0000)
  70 O      7.508204    6.953756   19.561192    ( 0.0000,  0.0000,  0.0000)
  71 O      4.046592    8.893664   19.558029    ( 0.0000,  0.0000,  0.0000)
  72 O      1.318193    4.736521   19.546339    ( 0.0000,  0.0000,  0.0000)
  73 O      5.126745    6.767216   20.465175    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:02:27  -4.07   +inf  -270.170895    3             
iter:   2  03:03:31  -4.57  -3.23  -270.167100    3             
iter:   3  03:04:34  -5.38  -3.32  -270.162843    2             
iter:   4  03:05:38  -5.43  -3.75  -270.162425    3             
iter:   5  03:06:41  -5.83  -3.89  -270.162095    2             
iter:   6  03:07:45  -6.17  -4.06  -270.162077    2             
iter:   7  03:08:48  -6.02  -4.26  -270.162217    2             
iter:   8  03:09:52  -7.15  -4.42  -270.162154    2             
iter:   9  03:10:55  -6.56  -4.48  -270.162059    2             
iter:  10  03:11:59  -7.63  -4.73  -270.162057    2             

Converged after 10 iterations.

Dipole moment: (43.978851, -6.699636, 0.048961) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -611.995334
Potential:     +458.223339
External:        +0.000000
XC:            -127.095947
Entropy (-ST):   -0.521691
Local:          +10.966730
--------------------------
Free energy:   -270.422903
Extrapolated:  -270.162057

Fermi level: -2.28474

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.54879    0.23336
  0   296     -2.51152    0.22654
  0   297     -2.36718    0.17379
  0   298     -2.04598    0.02103

  1   295     -2.61243    0.24091
  1   296     -2.56932    0.23628
  1   297     -2.46534    0.21472
  1   298     -2.38168    0.18125



Forces in eV/Ang:
  0 Cu    0.00373   -0.00607    0.03595
  1 Cu   -0.00531   -0.00173    0.05241
  2 Cu    0.00157   -0.00354    0.04085
  3 Cu    0.00076    0.00170    0.03333
  4 Cu    0.00582   -0.01205   -0.02690
  5 Cu   -0.01218    0.02858    0.08042
  6 Cu   -0.01894   -0.02355   -0.01106
  7 Cu   -0.00648   -0.00985   -0.02882
  8 Cu    0.02883   -0.00856   -0.03440
  9 Cu    0.01273    0.00278   -0.01222
 10 Cu    0.01757    0.00455   -0.00034
 11 Cu    0.00393   -0.00307    0.00071
 12 Cu    0.03288   -0.02863    0.03330
 13 Cu    0.05842   -0.00640    0.04165
 14 Cu    0.01571   -0.00233   -0.00791
 15 Cu    0.05370   -0.00239   -0.00156
 16 Cu   -0.00231    0.00358    0.05129
 17 Cu    0.00939   -0.00036    0.04112
 18 Cu    0.00512    0.00504    0.03264
 19 Cu   -0.01165    0.00138    0.04209
 20 Cu   -0.01531   -0.05643    0.00908
 21 Cu    0.00506   -0.00950   -0.01451
 22 Cu   -0.02440    0.00327   -0.04524
 23 Cu    0.00334   -0.00290   -0.00530
 24 Cu    0.00324   -0.00847   -0.01004
 25 Cu    0.00003   -0.01458    0.00832
 26 Cu    0.00054   -0.00768   -0.01234
 27 Cu    0.01175   -0.01339   -0.00398
 28 Cu    0.00755   -0.02834   -0.01447
 29 Cu    0.00951   -0.01798   -0.00663
 30 Cu   -0.00338   -0.00074    0.05073
 31 Cu    0.00540   -0.00024    0.04509
 32 Cu    0.00817    0.00882   -0.04173
 33 Cu   -0.00418   -0.03134   -0.06256
 34 Cu   -0.00576   -0.00662   -0.00684
 35 Cu    0.00388    0.00666   -0.00479
 36 Cu    0.03461    0.00187   -0.01689
 37 Cu    0.10993   -0.07177   -0.11935
 38 Cu    0.00010    0.00330    0.04289
 39 Cu    0.00417    0.00562    0.05293
 40 Cu   -0.00981   -0.00526   -0.06088
 41 Cu    0.00732   -0.01317   -0.05623
 42 Cu    0.00400   -0.00009   -0.02938
 43 Cu    0.00249    0.00490   -0.00983
 44 Cu    0.00680    0.00501   -0.01109
 45 Cu    0.02130   -0.01079   -0.01000
 46 Cu    0.01385    0.00760   -0.01751
 47 Cu    0.02525   -0.03350   -0.00766
 48 H     0.05499    0.04923    0.06041
 49 H    -0.53220    0.31116   -0.51154
 50 H     0.12089    0.08555    0.04153
 51 H    -0.00152    0.02079    0.00782
 52 H    -0.00671    0.02744    0.01836
 53 H     0.00435   -0.02027    0.00337
 54 H    -0.02565   -0.03783    0.00481
 55 H    -0.00498    0.00735    0.10598
 56 H    -0.02514   -0.01654    0.10839
 57 H     0.01791   -0.01350   -0.00441
 58 H     0.01587   -0.00476    0.00876
 59 H    -0.02115    0.00092    0.03055
 60 H    -0.00285   -0.03538    0.00096
 61 H    -0.00162   -0.02260    0.01346
 62 H     0.00959   -0.03546    0.00055
 63 H    -0.01085    0.00082    0.01046
 64 H    -0.01760    0.00070    0.00211
 65 H    -0.01322    0.00316    0.00081
 66 O     0.07499   -0.05768    0.00292
 67 O    -0.02371    0.02593    0.00530
 68 O     0.01286   -0.03797    0.00733
 69 O     0.01058    0.01336    0.03180
 70 O     0.00977   -0.02713    0.01111
 71 O    -0.00667   -0.00065   -0.00580
 72 O    -0.05335   -0.09580    0.01565
 73 O    -0.01934    0.00242    0.01138

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       OO       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO   H     |  
 | H  |H Cu  HHCu    Ou  |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    H       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     1.140404    1.477864   14.216829    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440010    3.685105   14.181669    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.747334    1.476400   14.210287    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019980    3.685576   14.208910    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.310161    4.371730   16.410699    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.036923    2.191103   16.384589    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.715205    4.422933   16.263199    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.456773    2.189508   16.287514    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729214    5.921635   14.192911    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015071    8.139014   14.192337    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.295025    5.888437   14.221853    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.576931    8.145112   14.182935    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578040    6.636288   16.272081    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.289561    8.840692   16.297477    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013207    6.626354   16.308028    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298155    1.462950   14.206405    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.577853    3.688451   14.191913    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170449    4.430245   16.249541    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.605656    2.175626   16.356480    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.156798    5.920199   14.184609    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.443391    8.141975   14.179496    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.724308    8.869833   16.267010    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.436065    6.650114   16.295575    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.149782    8.863570   16.258046    ( 0.0000,  0.0000,  0.0000)
  48 H      0.340817    1.746701   19.761458    ( 0.0000,  0.0000,  0.0000)
  49 H      6.669071    2.889847   17.480129    ( 0.0000,  0.0000,  0.0000)
  50 H      6.631909    2.467380   20.050577    ( 0.0000,  0.0000,  0.0000)
  51 H      3.011975    4.605030   19.662492    ( 0.0000,  0.0000,  0.0000)
  52 H      4.175279    4.542615   18.570616    ( 0.0000,  0.0000,  0.0000)
  53 H      0.726623    3.876471   19.685987    ( 0.0000,  0.0000,  0.0000)
  54 H      1.361281    4.792477   18.543923    ( 0.0000,  0.0000,  0.0000)
  55 H      4.720777    1.512189   20.201269    ( 0.0000,  0.0000,  0.0000)
  56 H      4.672331    3.092188   20.221239    ( 0.0000,  0.0000,  0.0000)
  57 H      0.361822    6.099809   19.670620    ( 0.0000,  0.0000,  0.0000)
  58 H      7.364907    7.003272   18.561736    ( 0.0000,  0.0000,  0.0000)
  59 H      6.120407    6.805018   20.116096    ( 0.0000,  0.0000,  0.0000)
  60 H      3.026887    8.964825   19.648303    ( 0.0000,  0.0000,  0.0000)
  61 H      4.197513    8.928149   18.563219    ( 0.0000,  0.0000,  0.0000)
  62 H      0.820819    8.356979   19.698786    ( 0.0000,  0.0000,  0.0000)
  63 H      1.342447    9.293464   18.554572    ( 0.0000,  0.0000,  0.0000)
  64 H      4.669293    5.902033   20.078212    ( 0.0000,  0.0000,  0.0000)
  65 H      4.632381    7.621781   20.080862    ( 0.0000,  0.0000,  0.0000)
  66 O      7.556604    2.600094   19.631345    ( 0.0000,  0.0000,  0.0000)
  67 O      4.030154    4.602612   19.563757    ( 0.0000,  0.0000,  0.0000)
  68 O      1.375682    0.284520   19.554370    ( 0.0000,  0.0000,  0.0000)
  69 O      5.136577    2.309905   20.633856    ( 0.0000,  0.0000,  0.0000)
  70 O      7.508589    6.957848   19.560884    ( 0.0000,  0.0000,  0.0000)
  71 O      4.045610    8.891346   19.557130    ( 0.0000,  0.0000,  0.0000)
  72 O      1.315951    4.738075   19.547229    ( 0.0000,  0.0000,  0.0000)
  73 O      5.126181    6.766649   20.464587    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:15:15  -3.97   +inf  -270.174083    3             
iter:   2  03:16:19  -4.77  -3.31  -270.171133    3             
iter:   3  03:17:22  -5.50  -3.39  -270.168855    3             
iter:   4  03:18:26  -5.29  -3.68  -270.168229    3             
iter:   5  03:19:29  -5.74  -3.83  -270.167819    2             
iter:   6  03:20:33  -5.99  -4.00  -270.167797    2             
iter:   7  03:21:36  -6.00  -4.24  -270.167966    2             
iter:   8  03:22:40  -6.84  -4.32  -270.167887    2             
iter:   9  03:23:44  -6.57  -4.37  -270.167768    2             
iter:  10  03:24:47  -7.56  -4.61  -270.167770    2             

Converged after 10 iterations.

Dipole moment: (43.866896, -6.113948, 0.045622) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -611.649021
Potential:     +457.966194
External:        +0.000000
XC:            -127.197688
Entropy (-ST):   -0.521717
Local:          +10.973604
--------------------------
Free energy:   -270.428628
Extrapolated:  -270.167770

Fermi level: -2.28739

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.55112    0.23331
  0   296     -2.51432    0.22658
  0   297     -2.36960    0.17367
  0   298     -2.04860    0.02103

  1   295     -2.61560    0.24095
  1   296     -2.57198    0.23628
  1   297     -2.46770    0.21463
  1   298     -2.38465    0.18141



Forces in eV/Ang:
  0 Cu    0.00383   -0.00601    0.03562
  1 Cu   -0.00521   -0.00173    0.05229
  2 Cu    0.00169   -0.00328    0.04067
  3 Cu    0.00072    0.00166    0.03303
  4 Cu    0.00777   -0.01145   -0.02439
  5 Cu   -0.01148    0.02894    0.08006
  6 Cu   -0.01968   -0.02386   -0.00735
  7 Cu   -0.00546   -0.01004   -0.02707
  8 Cu    0.03509   -0.01297   -0.04254
  9 Cu    0.01398    0.00280   -0.01055
 10 Cu    0.01621    0.00200   -0.00276
 11 Cu    0.00197   -0.00250   -0.00631
 12 Cu    0.02982   -0.02147    0.01430
 13 Cu    0.05979   -0.00444    0.03210
 14 Cu    0.01491   -0.00220   -0.00400
 15 Cu    0.05278   -0.00460    0.00046
 16 Cu   -0.00241    0.00348    0.05119
 17 Cu    0.00907   -0.00047    0.04087
 18 Cu    0.00518    0.00504    0.03241
 19 Cu   -0.01154    0.00130    0.04203
 20 Cu   -0.01536   -0.05846    0.00972
 21 Cu    0.00594   -0.01102   -0.01124
 22 Cu   -0.02515    0.00300   -0.04388
 23 Cu    0.00416   -0.00315   -0.00468
 24 Cu    0.00301   -0.00829   -0.01035
 25 Cu    0.00020   -0.00982    0.00366
 26 Cu    0.00175   -0.00751   -0.01125
 27 Cu    0.01352   -0.01381   -0.00038
 28 Cu    0.00956   -0.02820   -0.01158
 29 Cu    0.00923   -0.01472   -0.00435
 30 Cu   -0.00362   -0.00077    0.05051
 31 Cu    0.00533   -0.00017    0.04470
 32 Cu    0.00768    0.00923   -0.04016
 33 Cu   -0.00459   -0.03139   -0.06251
 34 Cu   -0.00530   -0.00962   -0.01214
 35 Cu    0.00678    0.00680   -0.00881
 36 Cu    0.03537    0.00001   -0.01253
 37 Cu    0.08568   -0.05492   -0.10838
 38 Cu    0.00018    0.00318    0.04266
 39 Cu    0.00439    0.00549    0.05253
 40 Cu   -0.00962   -0.00560   -0.06173
 41 Cu    0.00746   -0.01373   -0.05732
 42 Cu    0.00388   -0.00013   -0.03072
 43 Cu    0.00322    0.00448   -0.00981
 44 Cu    0.00800    0.00292   -0.01129
 45 Cu    0.02212   -0.01119   -0.00781
 46 Cu    0.01517    0.00446   -0.01471
 47 Cu    0.02866   -0.03600   -0.00408
 48 H     0.08973   -0.02578    0.07904
 49 H    -0.53185    0.30805   -0.48464
 50 H    -0.03280    0.03837    0.10464
 51 H    -0.00266    0.02248    0.00734
 52 H    -0.00617    0.02706    0.01378
 53 H     0.01994   -0.00873    0.00561
 54 H    -0.02595   -0.03624    0.03035
 55 H    -0.01347   -0.01170    0.09223
 56 H    -0.05007    0.01330    0.09133
 57 H     0.01242   -0.00953   -0.00527
 58 H     0.01503   -0.00514    0.00929
 59 H    -0.02058   -0.00029    0.03025
 60 H    -0.01174   -0.03143   -0.00150
 61 H    -0.00106   -0.02074    0.00144
 62 H     0.00876   -0.02776   -0.00077
 63 H    -0.01156    0.00173    0.00692
 64 H    -0.01779    0.00195    0.00352
 65 H    -0.01375    0.00536    0.00231
 66 O     0.19024    0.06226   -0.08939
 67 O    -0.02379    0.02445    0.01396
 68 O     0.01562   -0.04367    0.00970
 69 O     0.04094    0.01218    0.05726
 70 O     0.01456   -0.03825    0.01215
 71 O     0.00238   -0.00086    0.01106
 72 O    -0.05511   -0.10112   -0.01801
 73 O    -0.01846   -0.00051    0.01002

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO   H     |  
 | H  |H Cu  HHCu    Ou  |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    H       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     1.141534    1.477424   14.216226    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440451    3.684718   14.181222    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.748459    1.476235   14.210419    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021112    3.684609   14.211082    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313716    4.368153   16.416311    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.039416    2.188488   16.387317    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.717400    4.421315   16.263149    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460801    2.188507   16.287794    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729367    5.920853   14.192623    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015451    8.137760   14.192092    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.295220    5.886305   14.223207    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.576862    8.144256   14.182457    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578685    6.634510   16.272052    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.290098    8.838476   16.297225    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.014385    6.623352   16.308058    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298285    1.462478   14.207423    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.577928    3.688049   14.192505    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172624    4.429030   16.249395    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.613522    2.169609   16.350975    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.156829    5.919749   14.184449    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.443753    8.141989   14.178945    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725588    8.868075   16.266498    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.436991    6.649216   16.294729    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.151225    8.861012   16.257512    ( 0.0000,  0.0000,  0.0000)
  48 H      0.336405    1.749740   19.757685    ( 0.0000,  0.0000,  0.0000)
  49 H      6.676958    2.898177   17.468580    ( 0.0000,  0.0000,  0.0000)
  50 H      6.632326    2.473529   20.055010    ( 0.0000,  0.0000,  0.0000)
  51 H      3.012161    4.604356   19.662193    ( 0.0000,  0.0000,  0.0000)
  52 H      4.174627    4.540510   18.569885    ( 0.0000,  0.0000,  0.0000)
  53 H      0.722231    3.880166   19.685579    ( 0.0000,  0.0000,  0.0000)
  54 H      1.359122    4.794281   18.544556    ( 0.0000,  0.0000,  0.0000)
  55 H      4.718396    1.510140   20.204152    ( 0.0000,  0.0000,  0.0000)
  56 H      4.669487    3.089293   20.224380    ( 0.0000,  0.0000,  0.0000)
  57 H      0.362618    6.104469   19.669883    ( 0.0000,  0.0000,  0.0000)
  58 H      7.366083    7.008808   18.561431    ( 0.0000,  0.0000,  0.0000)
  59 H      6.119380    6.806523   20.116033    ( 0.0000,  0.0000,  0.0000)
  60 H      3.026191    8.963869   19.648512    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195838    8.924685   18.562429    ( 0.0000,  0.0000,  0.0000)
  62 H      0.821630    8.361415   19.698114    ( 0.0000,  0.0000,  0.0000)
  63 H      1.344117    9.297575   18.553910    ( 0.0000,  0.0000,  0.0000)
  64 H      4.669878    5.900919   20.076836    ( 0.0000,  0.0000,  0.0000)
  65 H      4.630533    7.620515   20.079610    ( 0.0000,  0.0000,  0.0000)
  66 O      7.553718    2.602909   19.630471    ( 0.0000,  0.0000,  0.0000)
  67 O      4.029565    4.601662   19.562907    ( 0.0000,  0.0000,  0.0000)
  68 O      1.374933    0.290052   19.553999    ( 0.0000,  0.0000,  0.0000)
  69 O      5.133319    2.307723   20.636972    ( 0.0000,  0.0000,  0.0000)
  70 O      7.509045    6.961983   19.560684    ( 0.0000,  0.0000,  0.0000)
  71 O      4.044511    8.888899   19.556275    ( 0.0000,  0.0000,  0.0000)
  72 O      1.312711    4.738935   19.547752    ( 0.0000,  0.0000,  0.0000)
  73 O      5.125389    6.765950   20.463960    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:29:10  -3.95   +inf  -270.175241    3             
iter:   2  03:30:13  -5.23  -3.55  -270.174384    3             
iter:   3  03:31:17  -5.97  -3.57  -270.174049    2             
iter:   4  03:32:20  -5.30  -3.71  -270.173866    3             
iter:   5  03:33:24  -5.93  -3.88  -270.173542    3             
iter:   6  03:34:27  -6.19  -4.09  -270.173526    2             
iter:   7  03:35:31  -6.32  -4.24  -270.173559    2             
iter:   8  03:36:35  -7.15  -4.45  -270.173533    2             
iter:   9  03:37:38  -7.24  -4.52  -270.173494    2             
iter:  10  03:38:42  -7.23  -4.55  -270.173486    2             
iter:  11  03:39:45  -7.29  -4.77  -270.173499    2             
iter:  12  03:40:49  -8.24  -4.99  -270.173500    2             

Converged after 12 iterations.

Dipole moment: (43.679108, -5.419037, 0.044067) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -611.413907
Potential:     +457.804367
External:        +0.000000
XC:            -127.264511
Entropy (-ST):   -0.521732
Local:          +10.961417
--------------------------
Free energy:   -270.434366
Extrapolated:  -270.173500

Fermi level: -2.28858

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.55197    0.23325
  0   296     -2.51578    0.22663
  0   297     -2.37066    0.17360
  0   298     -2.04972    0.02101

  1   295     -2.61732    0.24100
  1   296     -2.57307    0.23626
  1   297     -2.46862    0.21455
  1   298     -2.38627    0.18162



Forces in eV/Ang:
  0 Cu    0.00361   -0.00571    0.03632
  1 Cu   -0.00482   -0.00183    0.05364
  2 Cu    0.00158   -0.00304    0.04116
  3 Cu    0.00045    0.00121    0.03409
  4 Cu    0.01000   -0.01075   -0.02201
  5 Cu   -0.01054    0.02927    0.07803
  6 Cu   -0.02015   -0.02400   -0.00413
  7 Cu   -0.00400   -0.01001   -0.02571
  8 Cu    0.04135   -0.01813   -0.04985
  9 Cu    0.01573    0.00212   -0.00895
 10 Cu    0.01561   -0.00022   -0.00382
 11 Cu   -0.00082   -0.00273   -0.01408
 12 Cu    0.03050   -0.01708   -0.00827
 13 Cu    0.06240   -0.00127    0.01560
 14 Cu    0.01411   -0.00092   -0.00621
 15 Cu    0.05502   -0.00893   -0.00586
 16 Cu   -0.00215    0.00334    0.05247
 17 Cu    0.00895   -0.00039    0.04181
 18 Cu    0.00520    0.00500    0.03354
 19 Cu   -0.01110    0.00132    0.04281
 20 Cu   -0.01511   -0.06098    0.01018
 21 Cu    0.00729   -0.01298   -0.00809
 22 Cu   -0.02592    0.00235   -0.04271
 23 Cu    0.00451   -0.00369   -0.00440
 24 Cu    0.00364   -0.00843   -0.01029
 25 Cu    0.00067   -0.00479   -0.00050
 26 Cu    0.00322   -0.00724   -0.00892
 27 Cu    0.01597   -0.01397   -0.00370
 28 Cu    0.01222   -0.03363   -0.01582
 29 Cu    0.00919   -0.01180   -0.00561
 30 Cu   -0.00336   -0.00062    0.05138
 31 Cu    0.00523   -0.00023    0.04559
 32 Cu    0.00686    0.00965   -0.03932
 33 Cu   -0.00515   -0.03079   -0.06281
 34 Cu   -0.00377   -0.01417   -0.01930
 35 Cu    0.01139    0.00555   -0.01411
 36 Cu    0.03516   -0.00202   -0.01551
 37 Cu    0.06166   -0.03310   -0.09472
 38 Cu   -0.00011    0.00310    0.04392
 39 Cu    0.00410    0.00547    0.05299
 40 Cu   -0.00972   -0.00644   -0.06310
 41 Cu    0.00766   -0.01463   -0.05886
 42 Cu    0.00340   -0.00054   -0.03180
 43 Cu    0.00499    0.00418   -0.01013
 44 Cu    0.00897   -0.00069   -0.01093
 45 Cu    0.02316   -0.01347   -0.00885
 46 Cu    0.01733    0.00050   -0.01582
 47 Cu    0.03347   -0.04154   -0.00945
 48 H     0.11684   -0.07224    0.09678
 49 H    -0.52995    0.29835   -0.45396
 50 H    -0.05530    0.00777    0.09984
 51 H    -0.01705    0.02338    0.00881
 52 H    -0.00591    0.02790    0.01198
 53 H     0.00945   -0.04919    0.01249
 54 H    -0.02573   -0.03860    0.03359
 55 H    -0.00956   -0.01814    0.08201
 56 H    -0.06065    0.03344    0.07892
 57 H     0.01132   -0.02132   -0.00293
 58 H     0.01340   -0.01080    0.01398
 59 H    -0.01806   -0.00354    0.02972
 60 H    -0.01758   -0.02587   -0.00324
 61 H     0.00039   -0.01544   -0.00501
 62 H     0.00361   -0.02737    0.00016
 63 H    -0.01454    0.00030    0.01007
 64 H    -0.01816    0.00327    0.00684
 65 H    -0.01317    0.00864    0.00584
 66 O     0.15842    0.10966   -0.09196
 67 O    -0.00907    0.02112    0.02320
 68 O     0.02238   -0.04384    0.00843
 69 O     0.06396    0.01661    0.06432
 70 O     0.01113   -0.03487    0.01020
 71 O     0.00723   -0.00075    0.02522
 72 O    -0.00675   -0.03918   -0.02482
 73 O    -0.02023    0.00089    0.00886

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|       HO   H     |  
 | H  |H Cu  HHCu    Ou  |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    H       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     1.143373    1.476606   14.214779    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441132    3.684303   14.180715    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749647    1.475893   14.210284    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022303    3.683507   14.213103    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.317775    4.364305   16.421373    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.042360    2.185556   16.389397    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.719955    4.419520   16.263135    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.465580    2.187208   16.288095    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729593    5.919944   14.192275    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015927    8.136301   14.191751    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.295462    5.884160   14.224406    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.576844    8.143242   14.181911    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.579644    6.632519   16.272037    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.290817    8.835759   16.296918    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.015708    6.620158   16.308090    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298413    1.461716   14.208248    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578201    3.687639   14.192944    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.175228    4.427509   16.249315    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.621645    2.163294   16.343999    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.156952    5.919225   14.184205    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444235    8.141927   14.178258    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727128    8.865828   16.265899    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438213    6.648083   16.293683    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.153233    8.857636   16.256925    ( 0.0000,  0.0000,  0.0000)
  48 H      0.332682    1.751903   19.753631    ( 0.0000,  0.0000,  0.0000)
  49 H      6.685459    2.908217   17.456269    ( 0.0000,  0.0000,  0.0000)
  50 H      6.629973    2.479745   20.060855    ( 0.0000,  0.0000,  0.0000)
  51 H      3.012189    4.603895   19.661931    ( 0.0000,  0.0000,  0.0000)
  52 H      4.173821    4.538414   18.569111    ( 0.0000,  0.0000,  0.0000)
  53 H      0.717935    3.884407   19.685334    ( 0.0000,  0.0000,  0.0000)
  54 H      1.356522    4.796245   18.545708    ( 0.0000,  0.0000,  0.0000)
  55 H      4.715755    1.507454   20.207771    ( 0.0000,  0.0000,  0.0000)
  56 H      4.665377    3.086729   20.228255    ( 0.0000,  0.0000,  0.0000)
  57 H      0.363548    6.109495   19.668979    ( 0.0000,  0.0000,  0.0000)
  58 H      7.367486    7.014895   18.561253    ( 0.0000,  0.0000,  0.0000)
  59 H      6.118131    6.808142   20.116197    ( 0.0000,  0.0000,  0.0000)
  60 H      3.025094    8.962870   19.648658    ( 0.0000,  0.0000,  0.0000)
  61 H      4.193910    8.920687   18.561342    ( 0.0000,  0.0000,  0.0000)
  62 H      0.822518    8.366831   19.697424    ( 0.0000,  0.0000,  0.0000)
  63 H      1.345877    9.302419   18.553079    ( 0.0000,  0.0000,  0.0000)
  64 H      4.670366    5.899738   20.075409    ( 0.0000,  0.0000,  0.0000)
  65 H      4.628306    7.619162   20.078355    ( 0.0000,  0.0000,  0.0000)
  66 O      7.552334    2.608578   19.627507    ( 0.0000,  0.0000,  0.0000)
  67 O      4.028896    4.600513   19.562300    ( 0.0000,  0.0000,  0.0000)
  68 O      1.374077    0.296597   19.553592    ( 0.0000,  0.0000,  0.0000)
  69 O      5.130932    2.305535   20.640889    ( 0.0000,  0.0000,  0.0000)
  70 O      7.509544    6.966143   19.560589    ( 0.0000,  0.0000,  0.0000)
  71 O      4.043370    8.886327   19.555755    ( 0.0000,  0.0000,  0.0000)
  72 O      1.309280    4.740189   19.547730    ( 0.0000,  0.0000,  0.0000)
  73 O      5.124283    6.765151   20.463305    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:43:05  -3.81   +inf  -270.182892    3             
iter:   2  03:44:08  -5.10  -3.42  -270.181755    3             
iter:   3  03:45:12  -5.66  -3.50  -270.180801    3             
iter:   4  03:46:16  -4.90  -3.58  -270.180207    3             
iter:   5  03:47:19  -5.65  -3.73  -270.179706    3             
iter:   6  03:48:23  -5.78  -3.91  -270.179643    3             
iter:   7  03:49:26  -5.97  -4.14  -270.179521    2             
iter:   8  03:50:30  -6.23  -4.17  -270.179418    2             
iter:   9  03:51:33  -6.47  -4.34  -270.179451    2             
iter:  10  03:52:37  -7.69  -4.60  -270.179448    2             

Converged after 10 iterations.

Dipole moment: (43.432483, -4.599817, 0.044168) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -611.517851
Potential:     +457.874857
External:        +0.000000
XC:            -127.237488
Entropy (-ST):   -0.521730
Local:          +10.961899
--------------------------
Free energy:   -270.440313
Extrapolated:  -270.179448

Fermi level: -2.28886

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.55165    0.23316
  0   296     -2.51631    0.22669
  0   297     -2.37086    0.17356
  0   298     -2.04983    0.02098

  1   295     -2.61830    0.24106
  1   296     -2.57317    0.23624
  1   297     -2.46860    0.21446
  1   298     -2.38707    0.18188



Forces in eV/Ang:
  0 Cu    0.00381   -0.00536    0.03517
  1 Cu   -0.00436   -0.00159    0.05362
  2 Cu    0.00149   -0.00267    0.03981
  3 Cu    0.00045    0.00107    0.03288
  4 Cu    0.01344   -0.00952   -0.02083
  5 Cu   -0.00838    0.02923    0.07302
  6 Cu   -0.02147   -0.02400   -0.00086
  7 Cu   -0.00191   -0.00982   -0.02573
  8 Cu    0.04275   -0.02013   -0.05020
  9 Cu    0.01658    0.00220   -0.00393
 10 Cu    0.01719   -0.00215   -0.00410
 11 Cu   -0.00291   -0.00152   -0.02280
 12 Cu    0.01991    0.00171   -0.03594
 13 Cu    0.06025    0.00191    0.00770
 14 Cu    0.01131    0.00112   -0.00494
 15 Cu    0.05040   -0.01074   -0.00910
 16 Cu   -0.00226    0.00317    0.05248
 17 Cu    0.00830   -0.00080    0.04110
 18 Cu    0.00564    0.00499    0.03315
 19 Cu   -0.01052    0.00089    0.04226
 20 Cu   -0.01514   -0.06353    0.00924
 21 Cu    0.00900   -0.01548   -0.00561
 22 Cu   -0.02787    0.00177   -0.04238
 23 Cu    0.00709   -0.00452   -0.00183
 24 Cu    0.00365   -0.00727   -0.00892
 25 Cu    0.00091    0.00054   -0.00384
 26 Cu    0.00374   -0.00680   -0.00581
 27 Cu    0.01725   -0.01499   -0.00339
 28 Cu    0.01426   -0.03159   -0.01451
 29 Cu    0.00900   -0.00834   -0.00694
 30 Cu   -0.00354   -0.00039    0.05061
 31 Cu    0.00472    0.00002    0.04476
 32 Cu    0.00458    0.01000   -0.04080
 33 Cu   -0.00586   -0.02963   -0.06552
 34 Cu   -0.00292   -0.01616   -0.02590
 35 Cu    0.01397    0.00563   -0.02051
 36 Cu    0.03820    0.00045   -0.01851
 37 Cu    0.02542   -0.00979   -0.06572
 38 Cu   -0.00040    0.00290    0.04323
 39 Cu    0.00421    0.00512    0.05174
 40 Cu   -0.01046   -0.00740   -0.06589
 41 Cu    0.00898   -0.01595   -0.06199
 42 Cu    0.00367   -0.00127   -0.03476
 43 Cu    0.00454    0.00285   -0.00690
 44 Cu    0.01188   -0.00550   -0.00977
 45 Cu    0.02553   -0.01163   -0.00779
 46 Cu    0.01806   -0.00536   -0.01270
 47 Cu    0.03337   -0.03923   -0.00724
 48 H     0.09026   -0.00869    0.08697
 49 H    -0.51729    0.28173   -0.42851
 50 H     0.06471    0.01796    0.02758
 51 H    -0.03378    0.02329    0.00960
 52 H    -0.00662    0.02437    0.01731
 53 H    -0.01569   -0.09982    0.01950
 54 H    -0.02650   -0.03677    0.00074
 55 H     0.00889   -0.00323    0.08949
 56 H    -0.04917    0.01875    0.08754
 57 H     0.01550   -0.03511    0.00026
 58 H     0.01308   -0.00904    0.01782
 59 H    -0.01678   -0.00688    0.02845
 60 H    -0.01368   -0.02040   -0.00398
 61 H    -0.00126   -0.01449    0.00566
 62 H    -0.00326   -0.02408    0.00183
 63 H    -0.01535    0.00568    0.01424
 64 H    -0.01850    0.00092    0.00803
 65 H    -0.01357    0.01043    0.00825
 66 O     0.01206    0.00479    0.00557
 67 O     0.00342    0.01108    0.02095
 68 O     0.02641   -0.03904    0.00289
 69 O     0.05084    0.02581    0.01932
 70 O     0.00699   -0.02094    0.00541
 71 O     0.00367    0.00603    0.01724
 72 O     0.04951    0.03840    0.00429
 73 O    -0.01329    0.00258    0.00897

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|      HHO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    H       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     1.146107    1.475291   14.212265    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442124    3.683876   14.180241    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.750936    1.475311   14.209806    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023503    3.682290   14.214693    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.322184    4.360522   16.425093    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.045803    2.182367   16.390481    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.722848    4.417603   16.263157    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.471129    2.185538   16.288315    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729968    5.918887   14.191900    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016514    8.134649   14.191308    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.295767    5.882150   14.225320    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.576900    8.142065   14.181338    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581009    6.630276   16.272010    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291787    8.832504   16.296542    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017199    6.616858   16.308057    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298535    1.460562   14.208635    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578776    3.687256   14.193020    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.178410    4.425708   16.249214    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.629229    2.157155   16.335669    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157177    5.918596   14.183919    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444920    8.141677   14.177416    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729019    8.863062   16.265186    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439800    6.646559   16.292436    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155918    8.853347   16.256303    ( 0.0000,  0.0000,  0.0000)
  48 H      0.329406    1.754398   19.749032    ( 0.0000,  0.0000,  0.0000)
  49 H      6.694445    2.920125   17.443103    ( 0.0000,  0.0000,  0.0000)
  50 H      6.627329    2.486404   20.066576    ( 0.0000,  0.0000,  0.0000)
  51 H      3.011616    4.603781   19.661769    ( 0.0000,  0.0000,  0.0000)
  52 H      4.172807    4.536397   18.568457    ( 0.0000,  0.0000,  0.0000)
  53 H      0.713213    3.888035   19.685473    ( 0.0000,  0.0000,  0.0000)
  54 H      1.353370    4.798350   18.546728    ( 0.0000,  0.0000,  0.0000)
  55 H      4.713283    1.504397   20.212676    ( 0.0000,  0.0000,  0.0000)
  56 H      4.660001    3.084260   20.233437    ( 0.0000,  0.0000,  0.0000)
  57 H      0.364766    6.114504   19.667968    ( 0.0000,  0.0000,  0.0000)
  58 H      7.369169    7.021541   18.561367    ( 0.0000,  0.0000,  0.0000)
  59 H      6.116601    6.809790   20.116692    ( 0.0000,  0.0000,  0.0000)
  60 H      3.023587    8.961945   19.648704    ( 0.0000,  0.0000,  0.0000)
  61 H      4.191643    8.916081   18.560176    ( 0.0000,  0.0000,  0.0000)
  62 H      0.823347    8.373487   19.696796    ( 0.0000,  0.0000,  0.0000)
  63 H      1.347653    9.308233   18.552158    ( 0.0000,  0.0000,  0.0000)
  64 H      4.670656    5.898449   20.073992    ( 0.0000,  0.0000,  0.0000)
  65 H      4.625609    7.617785   20.077193    ( 0.0000,  0.0000,  0.0000)
  66 O      7.549627    2.615330   19.624283    ( 0.0000,  0.0000,  0.0000)
  67 O      4.028417    4.599007   19.561975    ( 0.0000,  0.0000,  0.0000)
  68 O      1.373152    0.304451   19.553006    ( 0.0000,  0.0000,  0.0000)
  69 O      5.129419    2.303616   20.644852    ( 0.0000,  0.0000,  0.0000)
  70 O      7.510038    6.970549   19.560534    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042090    8.883794   19.555480    ( 0.0000,  0.0000,  0.0000)
  72 O      1.306953    4.743738   19.547716    ( 0.0000,  0.0000,  0.0000)
  73 O      5.122924    6.764293   20.462669    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:56:59  -3.67   +inf  -270.197370    3             
iter:   2  03:58:03  -4.53  -3.16  -270.191497    3             
iter:   3  03:59:06  -5.16  -3.28  -270.186782    3             
iter:   4  04:00:10  -5.07  -3.49  -270.185070    3             
iter:   5  04:01:14  -5.15  -3.68  -270.185012    3             
iter:   6  04:02:17  -5.71  -3.73  -270.184612    3             
iter:   7  04:03:21  -5.48  -3.97  -270.184517    3             
iter:   8  04:04:24  -6.32  -4.09  -270.184359    2             
iter:   9  04:05:28  -5.84  -4.09  -270.184334    2             
iter:  10  04:06:31  -7.10  -4.37  -270.184272    2             
iter:  11  04:07:35  -6.87  -4.43  -270.184308    2             
iter:  12  04:08:38  -7.63  -4.67  -270.184294    2             

Converged after 12 iterations.

Dipole moment: (43.219428, -3.656548, 0.046021) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -611.777247
Potential:     +458.061718
External:        +0.000000
XC:            -127.169435
Entropy (-ST):   -0.521605
Local:          +10.961471
--------------------------
Free energy:   -270.445097
Extrapolated:  -270.184294

Fermi level: -2.28774

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.54985    0.23305
  0   296     -2.51552    0.22676
  0   297     -2.36981    0.17360
  0   298     -2.04853    0.02095

  1   295     -2.61800    0.24113
  1   296     -2.57177    0.23620
  1   297     -2.46728    0.21440
  1   298     -2.38667    0.18224



Forces in eV/Ang:
  0 Cu    0.00312   -0.00562    0.03470
  1 Cu   -0.00489   -0.00230    0.05202
  2 Cu    0.00241   -0.00238    0.03977
  3 Cu    0.00020    0.00037    0.03237
  4 Cu    0.01318   -0.01014   -0.02108
  5 Cu   -0.00651    0.02714    0.06734
  6 Cu   -0.02066   -0.02567    0.00106
  7 Cu   -0.00205   -0.01197   -0.02697
  8 Cu    0.04294   -0.02312   -0.04653
  9 Cu    0.01396   -0.00085   -0.00077
 10 Cu    0.01464   -0.00603   -0.00415
 11 Cu   -0.00286   -0.00092   -0.02732
 12 Cu    0.01693    0.01655   -0.05856
 13 Cu    0.05998    0.00627   -0.00532
 14 Cu    0.01287    0.00033   -0.00366
 15 Cu    0.04026   -0.01570   -0.01506
 16 Cu   -0.00230    0.00325    0.05054
 17 Cu    0.00863   -0.00042    0.03991
 18 Cu    0.00502    0.00532    0.03153
 19 Cu   -0.01117    0.00129    0.04119
 20 Cu   -0.01477   -0.06466    0.00742
 21 Cu    0.00868   -0.01585   -0.00479
 22 Cu   -0.02657    0.00222   -0.04284
 23 Cu    0.00674   -0.00368   -0.00126
 24 Cu    0.00194   -0.00666   -0.01023
 25 Cu    0.00290    0.00399   -0.00524
 26 Cu    0.00942   -0.00404   -0.00328
 27 Cu    0.01805   -0.01810   -0.00290
 28 Cu    0.02093   -0.03095   -0.01630
 29 Cu    0.01123   -0.00839   -0.00559
 30 Cu   -0.00383   -0.00051    0.04949
 31 Cu    0.00550   -0.00047    0.04345
 32 Cu    0.00559    0.00890   -0.04147
 33 Cu   -0.00449   -0.02968   -0.06734
 34 Cu    0.00492   -0.01824   -0.03079
 35 Cu    0.02016    0.00087   -0.02188
 36 Cu    0.03273   -0.00489   -0.01788
 37 Cu    0.00504    0.01217   -0.03959
 38 Cu    0.00022    0.00303    0.04219
 39 Cu    0.00451    0.00560    0.05086
 40 Cu   -0.00872   -0.00697   -0.06740
 41 Cu    0.00770   -0.01612   -0.06457
 42 Cu    0.00306   -0.00065   -0.03717
 43 Cu    0.00656    0.00242   -0.00556
 44 Cu    0.01252   -0.00949   -0.01084
 45 Cu    0.02484   -0.00985   -0.00691
 46 Cu    0.01937   -0.01004   -0.01092
 47 Cu    0.03295   -0.03124   -0.01187
 48 H     0.04317    0.10377    0.07398
 49 H    -0.50314    0.25923   -0.40072
 50 H     0.15813    0.02371   -0.04065
 51 H    -0.03044    0.02634    0.00724
 52 H    -0.00621    0.02358    0.02692
 53 H    -0.00033   -0.09499    0.01904
 54 H    -0.02069   -0.03101   -0.03879
 55 H     0.03382    0.02408    0.09689
 56 H    -0.02598   -0.00273    0.09564
 57 H     0.01658   -0.04637    0.00124
 58 H     0.00963   -0.01447    0.01463
 59 H    -0.01324   -0.01123    0.02399
 60 H    -0.00069   -0.01482   -0.00450
 61 H    -0.00146   -0.00973    0.02620
 62 H    -0.00877   -0.02576    0.00218
 63 H    -0.01730    0.00570    0.01234
 64 H    -0.01844   -0.00149    0.00954
 65 H    -0.01104    0.01195    0.01159
 66 O    -0.04700   -0.12013    0.08421
 67 O    -0.00731    0.00422    0.01693
 68 O     0.03070   -0.03031    0.00276
 69 O     0.01589    0.03356   -0.02173
 70 O     0.00488   -0.01391    0.01047
 71 O    -0.00837    0.01086    0.00001
 72 O     0.04563    0.02977    0.04013
 73 O    -0.01447    0.00817    0.00828

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|      HHO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    H       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     1.149816    1.473372   14.208644    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443378    3.683378   14.179871    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.752249    1.474390   14.208948    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024699    3.680990   14.215660    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.326902    4.357103   16.426791    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.049785    2.179075   16.390142    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.726109    4.415582   16.263213    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.477206    2.183376   16.288262    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730493    5.917722   14.191491    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017172    8.132833   14.190696    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.296191    5.880398   14.225873    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577187    8.140808   14.180786    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.582827    6.627712   16.271949    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293184    8.828710   16.296009    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018924    6.613483   16.307950    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298824    1.458937   14.208359    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579836    3.686818   14.192630    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.182052    4.423503   16.249078    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.635704    2.151778   16.326311    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157569    5.917861   14.183607    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445828    8.141139   14.176358    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.731247    8.859827   16.264339    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441797    6.644529   16.290984    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159310    8.848312   16.255504    ( 0.0000,  0.0000,  0.0000)
  48 H      0.325650    1.760076   19.743545    ( 0.0000,  0.0000,  0.0000)
  49 H      6.703719    2.933688   17.429126    ( 0.0000,  0.0000,  0.0000)
  50 H      6.627048    2.493795   20.070237    ( 0.0000,  0.0000,  0.0000)
  51 H      3.010461    4.604227   19.661696    ( 0.0000,  0.0000,  0.0000)
  52 H      4.171574    4.534613   18.568228    ( 0.0000,  0.0000,  0.0000)
  53 H      0.708489    3.891014   19.686047    ( 0.0000,  0.0000,  0.0000)
  54 H      1.349784    4.800666   18.546573    ( 0.0000,  0.0000,  0.0000)
  55 H      4.711700    1.501694   20.219400    ( 0.0000,  0.0000,  0.0000)
  56 H      4.653852    3.081406   20.240478    ( 0.0000,  0.0000,  0.0000)
  57 H      0.366355    6.119067   19.666893    ( 0.0000,  0.0000,  0.0000)
  58 H      7.371075    7.028492   18.561764    ( 0.0000,  0.0000,  0.0000)
  59 H      6.114822    6.811329   20.117513    ( 0.0000,  0.0000,  0.0000)
  60 H      3.021967    8.961262   19.648625    ( 0.0000,  0.0000,  0.0000)
  61 H      4.189008    8.910962   18.559484    ( 0.0000,  0.0000,  0.0000)
  62 H      0.823956    8.381417   19.696296    ( 0.0000,  0.0000,  0.0000)
  63 H      1.349317    9.315052   18.551099    ( 0.0000,  0.0000,  0.0000)
  64 H      4.670656    5.897010   20.072669    ( 0.0000,  0.0000,  0.0000)
  65 H      4.622465    7.616465   20.076264    ( 0.0000,  0.0000,  0.0000)
  66 O      7.544279    2.620092   19.622838    ( 0.0000,  0.0000,  0.0000)
  67 O      4.027866    4.597060   19.561902    ( 0.0000,  0.0000,  0.0000)
  68 O      1.372258    0.313901   19.552213    ( 0.0000,  0.0000,  0.0000)
  69 O      5.128096    2.302265   20.647904    ( 0.0000,  0.0000,  0.0000)
  70 O      7.510515    6.975300   19.560684    ( 0.0000,  0.0000,  0.0000)
  71 O      4.040338    8.881477   19.555060    ( 0.0000,  0.0000,  0.0000)
  72 O      1.305761    4.749584   19.548625    ( 0.0000,  0.0000,  0.0000)
  73 O      5.121225    6.763544   20.462084    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:11:39  -3.65   +inf  -270.198079    3             
iter:   2  04:12:43  -4.69  -3.22  -270.193741    3             
iter:   3  04:13:46  -5.27  -3.34  -270.191438    3             
iter:   4  04:14:50  -5.36  -3.47  -270.190286    3             
iter:   5  04:15:53  -5.20  -3.67  -270.190388    3             
iter:   6  04:16:57  -5.75  -3.73  -270.190111    3             
iter:   7  04:18:00  -5.49  -3.95  -270.189827    3             
iter:   8  04:19:04  -6.63  -4.07  -270.189753    2             
iter:   9  04:20:08  -5.86  -4.12  -270.189821    3             
iter:  10  04:21:11  -6.71  -4.40  -270.189716    2             
iter:  11  04:22:15  -7.08  -4.52  -270.189748    2             
iter:  12  04:23:18  -7.53  -4.73  -270.189743    2             

Converged after 12 iterations.

Dipole moment: (43.062577, -2.606656, 0.047063) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -611.564048
Potential:     +457.873020
External:        +0.000000
XC:            -127.206817
Entropy (-ST):   -0.521437
Local:          +10.968821
--------------------------
Free energy:   -270.450462
Extrapolated:  -270.189743

Fermi level: -2.28704

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.54840    0.23293
  0   296     -2.51503    0.22680
  0   297     -2.36923    0.17366
  0   298     -2.04772    0.02092

  1   295     -2.61825    0.24121
  1   296     -2.57077    0.23616
  1   297     -2.46630    0.21431
  1   298     -2.38681    0.18265



Forces in eV/Ang:
  0 Cu    0.00349   -0.00495    0.03437
  1 Cu   -0.00434   -0.00212    0.05202
  2 Cu    0.00227   -0.00162    0.03908
  3 Cu    0.00018    0.00024    0.03168
  4 Cu    0.01582   -0.00972   -0.02151
  5 Cu   -0.00238    0.02536    0.05843
  6 Cu   -0.02153   -0.02635    0.00196
  7 Cu   -0.00058   -0.01278   -0.02890
  8 Cu    0.03711   -0.02255   -0.03690
  9 Cu    0.01472   -0.00271    0.00053
 10 Cu    0.01815   -0.00856   -0.00368
 11 Cu   -0.00222    0.00004   -0.03322
 12 Cu    0.00514    0.03890   -0.08124
 13 Cu    0.05508    0.00766   -0.01216
 14 Cu    0.01589   -0.00086   -0.00398
 15 Cu    0.03098   -0.02038   -0.01853
 16 Cu   -0.00246    0.00270    0.05022
 17 Cu    0.00790   -0.00088    0.03940
 18 Cu    0.00568    0.00506    0.03121
 19 Cu   -0.01060    0.00085    0.04079
 20 Cu   -0.01480   -0.06650    0.00592
 21 Cu    0.01006   -0.01769   -0.00358
 22 Cu   -0.02779    0.00201   -0.04386
 23 Cu    0.00982   -0.00426   -0.00047
 24 Cu    0.00178   -0.00613   -0.00972
 25 Cu    0.00320    0.00637   -0.00724
 26 Cu    0.01111   -0.00365   -0.00154
 27 Cu    0.01639   -0.01872   -0.00370
 28 Cu    0.02414   -0.02699   -0.01496
 29 Cu    0.01293   -0.00659   -0.00510
 30 Cu   -0.00411    0.00015    0.04898
 31 Cu    0.00495   -0.00025    0.04266
 32 Cu    0.00349    0.00808   -0.04511
 33 Cu   -0.00380   -0.02803   -0.07190
 34 Cu    0.00940   -0.01872   -0.03597
 35 Cu    0.02173   -0.00243   -0.02842
 36 Cu    0.03080   -0.00713   -0.01771
 37 Cu   -0.01056    0.02302   -0.01220
 38 Cu   -0.00030    0.00249    0.04165
 39 Cu    0.00471    0.00528    0.05004
 40 Cu   -0.00896   -0.00802   -0.06964
 41 Cu    0.00931   -0.01760   -0.06728
 42 Cu    0.00358   -0.00161   -0.03895
 43 Cu    0.00734    0.00144   -0.00496
 44 Cu    0.01637   -0.01570   -0.01035
 45 Cu    0.02868   -0.00677   -0.00491
 46 Cu    0.02299   -0.01386   -0.00795
 47 Cu    0.02806   -0.01789   -0.01252
 48 H     0.04905    0.08531    0.08550
 49 H    -0.48660    0.23003   -0.37004
 50 H     0.09347   -0.00408   -0.02273
 51 H    -0.01249    0.03025    0.00328
 52 H    -0.00389    0.02054    0.03015
 53 H     0.05234   -0.02093    0.01494
 54 H    -0.01276   -0.02127   -0.01273
 55 H     0.03475    0.02247    0.08145
 56 H    -0.02800    0.00738    0.07862
 57 H     0.00784   -0.03676    0.00176
 58 H     0.00456   -0.01708    0.00943
 59 H    -0.00992   -0.01277    0.01799
 60 H     0.00241   -0.00728   -0.00459
 61 H     0.00142   -0.00350    0.02691
 62 H    -0.00519   -0.01287    0.00022
 63 H    -0.01795    0.00591    0.00735
 64 H    -0.01760   -0.00232    0.01167
 65 H    -0.00786    0.01439    0.01321
 66 O     0.03032   -0.04635    0.03875
 67 O    -0.03367    0.00378    0.02213
 68 O     0.02631   -0.03166    0.00834
 69 O     0.02486    0.03162   -0.00583
 70 O     0.01334   -0.02561    0.02128
 71 O    -0.00845    0.01199    0.00676
 72 O    -0.01886   -0.06011    0.01074
 73 O    -0.01548    0.00708    0.00884

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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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|      HHO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    H       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     1.154508    1.470762   14.203943    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444955    3.682761   14.179650    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.753686    1.473022   14.207659    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025892    3.679660   14.215659    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.331634    4.354684   16.425439    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.054276    2.175773   16.387931    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729854    4.413459   16.263265    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.483579    2.180531   16.287744    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731287    5.916451   14.191043    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017895    8.130875   14.189877    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.296762    5.879055   14.225924    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577805    8.139502   14.180300    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585110    6.624775   16.271788    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295165    8.824430   16.295286    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020972    6.610116   16.307730    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299411    1.456746   14.207042    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581520    3.686265   14.191431    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.186148    4.420790   16.248866    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.640376    2.147665   16.316374    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.158184    5.916998   14.183263    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447108    8.140090   14.175040    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733970    8.856202   16.263365    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444371    6.641832   16.289347    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163372    8.842856   16.254449    ( 0.0000,  0.0000,  0.0000)
  48 H      0.321777    1.769005   19.737480    ( 0.0000,  0.0000,  0.0000)
  49 H      6.712928    2.948665   17.414250    ( 0.0000,  0.0000,  0.0000)
  50 H      6.627903    2.501276   20.071821    ( 0.0000,  0.0000,  0.0000)
  51 H      3.009149    4.605593   19.661656    ( 0.0000,  0.0000,  0.0000)
  52 H      4.170155    4.533218   18.568667    ( 0.0000,  0.0000,  0.0000)
  53 H      0.705503    3.895391   19.687056    ( 0.0000,  0.0000,  0.0000)
  54 H      1.345966    4.803450   18.545781    ( 0.0000,  0.0000,  0.0000)
  55 H      4.711295    1.499430   20.228091    ( 0.0000,  0.0000,  0.0000)
  56 H      4.646730    3.078503   20.249486    ( 0.0000,  0.0000,  0.0000)
  57 H      0.368153    6.123246   19.665796    ( 0.0000,  0.0000,  0.0000)
  58 H      7.373093    7.035532   18.562387    ( 0.0000,  0.0000,  0.0000)
  59 H      6.112815    6.812653   20.118628    ( 0.0000,  0.0000,  0.0000)
  60 H      3.020315    8.961131   19.648389    ( 0.0000,  0.0000,  0.0000)
  61 H      4.186031    8.905468   18.559427    ( 0.0000,  0.0000,  0.0000)
  62 H      0.824363    8.391202   19.695944    ( 0.0000,  0.0000,  0.0000)
  63 H      1.350731    9.323010   18.549717    ( 0.0000,  0.0000,  0.0000)
  64 H      4.670251    5.895400   20.071579    ( 0.0000,  0.0000,  0.0000)
  65 H      4.618897    7.615343   20.075724    ( 0.0000,  0.0000,  0.0000)
  66 O      7.538618    2.624685   19.622195    ( 0.0000,  0.0000,  0.0000)
  67 O      4.026409    4.594710   19.562354    ( 0.0000,  0.0000,  0.0000)
  68 O      1.371312    0.325091   19.551341    ( 0.0000,  0.0000,  0.0000)
  69 O      5.127470    2.301647   20.650402    ( 0.0000,  0.0000,  0.0000)
  70 O      7.511277    6.979994   19.561465    ( 0.0000,  0.0000,  0.0000)
  71 O      4.038017    8.879527   19.554713    ( 0.0000,  0.0000,  0.0000)
  72 O      1.303972    4.755400   19.549731    ( 0.0000,  0.0000,  0.0000)
  73 O      5.119052    6.762931   20.461635    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:25:33  -3.56   +inf  -270.203968    3             
iter:   2  04:26:36  -4.68  -3.19  -270.198603    3             
iter:   3  04:27:40  -5.17  -3.31  -270.196951    3             
iter:   4  04:28:44  -5.28  -3.40  -270.195580    3             
iter:   5  04:29:47  -5.17  -3.61  -270.195405    2             
iter:   6  04:30:51  -5.71  -3.74  -270.195133    2             
iter:   7  04:31:54  -5.44  -3.91  -270.194970    3             
iter:   8  04:32:58  -6.66  -4.03  -270.194867    2             
iter:   9  04:34:02  -5.79  -4.08  -270.194901    3             
iter:  10  04:35:05  -6.78  -4.40  -270.194805    2             
iter:  11  04:36:09  -7.10  -4.52  -270.194839    2             
iter:  12  04:37:12  -7.32  -4.66  -270.194831    2             
iter:  13  04:38:16  -7.55  -4.77  -270.194848    2             

Converged after 13 iterations.

Dipole moment: (42.928506, -1.483987, 0.046358) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -611.000902
Potential:     +457.440994
External:        +0.000000
XC:            -127.345180
Entropy (-ST):   -0.521142
Local:          +10.970812
--------------------------
Free energy:   -270.455419
Extrapolated:  -270.194848

Fermi level: -2.28678

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.54729    0.23280
  0   296     -2.51487    0.22682
  0   297     -2.36914    0.17375
  0   298     -2.04735    0.02090

  1   295     -2.61913    0.24131
  1   296     -2.57017    0.23612
  1   297     -2.46583    0.21425
  1   298     -2.38762    0.18318



Forces in eV/Ang:
  0 Cu    0.00350   -0.00531    0.03606
  1 Cu   -0.00405   -0.00207    0.05402
  2 Cu    0.00236   -0.00174    0.04092
  3 Cu   -0.00000    0.00007    0.03352
  4 Cu    0.01685   -0.00878   -0.02224
  5 Cu    0.00169    0.02217    0.04781
  6 Cu   -0.02105   -0.02656    0.00174
  7 Cu    0.00094   -0.01467   -0.03244
  8 Cu    0.02559   -0.01859   -0.01763
  9 Cu    0.01350   -0.00607    0.00284
 10 Cu    0.02041   -0.00929   -0.00033
 11 Cu   -0.00079   -0.00029   -0.03687
 12 Cu   -0.00429    0.06199   -0.09873
 13 Cu    0.04510    0.00869   -0.01498
 14 Cu    0.01332   -0.00546   -0.00022
 15 Cu    0.01604   -0.02251   -0.01700
 16 Cu   -0.00252    0.00302    0.05276
 17 Cu    0.00779   -0.00117    0.04173
 18 Cu    0.00587    0.00569    0.03365
 19 Cu   -0.01058    0.00056    0.04308
 20 Cu   -0.01349   -0.06853    0.00427
 21 Cu    0.01119   -0.01862   -0.00350
 22 Cu   -0.02770    0.00262   -0.04466
 23 Cu    0.01084   -0.00656   -0.00076
 24 Cu    0.00408   -0.00499   -0.00833
 25 Cu    0.00626    0.00755   -0.00999
 26 Cu    0.01457   -0.00289    0.00155
 27 Cu    0.01882   -0.01701    0.00013
 28 Cu    0.03009   -0.02074   -0.01137
 29 Cu    0.01441   -0.00365   -0.00050
 30 Cu   -0.00428    0.00004    0.05094
 31 Cu    0.00479   -0.00009    0.04458
 32 Cu    0.00266    0.00594   -0.04928
 33 Cu   -0.00214   -0.02559   -0.07567
 34 Cu    0.01727   -0.01715   -0.03620
 35 Cu    0.02443   -0.00756   -0.03190
 36 Cu    0.02862   -0.01077   -0.01275
 37 Cu   -0.00764    0.02463    0.01326
 38 Cu   -0.00046    0.00297    0.04434
 39 Cu    0.00479    0.00505    0.05185
 40 Cu   -0.00932   -0.00987   -0.07119
 41 Cu    0.01037   -0.02044   -0.07097
 42 Cu    0.00353   -0.00241   -0.03971
 43 Cu    0.00804   -0.00062   -0.00380
 44 Cu    0.01697   -0.02054   -0.00715
 45 Cu    0.02999   -0.00169    0.00201
 46 Cu    0.02250   -0.01712    0.00096
 47 Cu    0.01969    0.00068   -0.00895
 48 H     0.10277   -0.03985    0.11462
 49 H    -0.46819    0.19566   -0.33262
 50 H    -0.03209   -0.04558    0.03318
 51 H    -0.01537    0.03156    0.00176
 52 H    -0.00217    0.01533    0.03126
 53 H     0.07300    0.01805    0.01530
 54 H    -0.00655   -0.01499    0.04475
 55 H     0.01544   -0.00265    0.04655
 56 H    -0.04241    0.03364    0.04539
 57 H    -0.00489   -0.02144    0.00503
 58 H     0.00134   -0.01960    0.02032
 59 H    -0.00919   -0.01201    0.01290
 60 H    -0.01101    0.00253   -0.00259
 61 H     0.00724    0.00521    0.01096
 62 H     0.00051    0.00172   -0.00064
 63 H    -0.01826    0.00613    0.01158
 64 H    -0.01610    0.00225    0.01659
 65 H    -0.00504    0.01752    0.01317
 66 O     0.11999    0.13590   -0.05553
 67 O    -0.03168    0.00866    0.02549
 68 O     0.01901   -0.03212    0.00235
 69 O     0.05285    0.03294    0.05139
 70 O     0.02226   -0.03472    0.00946
 71 O     0.00805    0.00395    0.02821
 72 O    -0.03855   -0.08152   -0.05542
 73 O    -0.01162   -0.00198    0.00609

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|      HHO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O| H  Cu    Cu    Cu|  
 |   H|            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     1.159896    1.467532   14.198642    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446836    3.681925   14.179662    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.755337    1.471177   14.206033    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027106    3.678325   14.214415    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.336077    4.354016   16.420212    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.059015    2.172559   16.383624    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.734002    4.411120   16.263412    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.489721    2.176901   16.286734    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732415    5.915019   14.190523    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018748    8.128834   14.188850    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.297593    5.878228   14.225324    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578909    8.138200   14.179985    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587962    6.621502   16.271620    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297977    8.819863   16.294435    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023425    6.606892   16.307507    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300557    1.453991   14.204453    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583982    3.685456   14.189138    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.190645    4.417435   16.248702    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.643174    2.145028   16.306545    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159073    5.915959   14.182899    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448812    8.138323   14.173527    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.737273    8.852408   16.262476    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447546    6.638337   16.287787    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.167863    8.837638   16.253215    ( 0.0000,  0.0000,  0.0000)
  48 H      0.319983    1.777197   19.732042    ( 0.0000,  0.0000,  0.0000)
  49 H      6.721516    2.964530   17.398502    ( 0.0000,  0.0000,  0.0000)
  50 H      6.625991    2.507434   20.072915    ( 0.0000,  0.0000,  0.0000)
  51 H      3.007547    4.608176   19.661649    ( 0.0000,  0.0000,  0.0000)
  52 H      4.168602    4.532281   18.569963    ( 0.0000,  0.0000,  0.0000)
  53 H      0.705353    3.902601   19.688615    ( 0.0000,  0.0000,  0.0000)
  54 H      1.342164    4.806917   18.546270    ( 0.0000,  0.0000,  0.0000)
  55 H      4.711616    1.496838   20.238042    ( 0.0000,  0.0000,  0.0000)
  56 H      4.638024    3.076593   20.259810    ( 0.0000,  0.0000,  0.0000)
  57 H      0.369775    6.127414   19.664840    ( 0.0000,  0.0000,  0.0000)
  58 H      7.375125    7.042405   18.563695    ( 0.0000,  0.0000,  0.0000)
  59 H      6.110554    6.813740   20.119973    ( 0.0000,  0.0000,  0.0000)
  60 H      3.018154    8.962002   19.648052    ( 0.0000,  0.0000,  0.0000)
  61 H      4.182881    8.899922   18.559576    ( 0.0000,  0.0000,  0.0000)
  62 H      0.824661    8.403471   19.695777    ( 0.0000,  0.0000,  0.0000)
  63 H      1.351751    9.332161   18.548122    ( 0.0000,  0.0000,  0.0000)
  64 H      4.669369    5.893799   20.070975    ( 0.0000,  0.0000,  0.0000)
  65 H      4.614965    7.614612   20.075681    ( 0.0000,  0.0000,  0.0000)
  66 O      7.536162    2.635400   19.619271    ( 0.0000,  0.0000,  0.0000)
  67 O      4.023996    4.592208   19.563575    ( 0.0000,  0.0000,  0.0000)
  68 O      1.370153    0.337951   19.550150    ( 0.0000,  0.0000,  0.0000)
  69 O      5.128829    2.302029   20.654273    ( 0.0000,  0.0000,  0.0000)
  70 O      7.512699    6.984207   19.562590    ( 0.0000,  0.0000,  0.0000)
  71 O      4.035663    8.877796   19.555231    ( 0.0000,  0.0000,  0.0000)
  72 O      1.300858    4.760371   19.548719    ( 0.0000,  0.0000,  0.0000)
  73 O      5.116460    6.762192   20.461295    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:40:31  -3.37   +inf  -270.258086    4             
iter:   2  04:41:34  -3.77  -2.82  -270.234377    3             
iter:   3  04:42:38  -4.52  -2.95  -270.205842    3             
iter:   4  04:43:41  -4.89  -3.30  -270.202748    3             
iter:   5  04:44:45  -4.90  -3.54  -270.202717    3             
iter:   6  04:45:49  -5.59  -3.58  -270.202241    3             
iter:   7  04:46:52  -5.20  -3.75  -270.201711    3             
iter:   8  04:47:56  -6.25  -3.98  -270.201607    2             
iter:   9  04:48:59  -5.70  -3.96  -270.201556    2             
iter:  10  04:50:03  -7.00  -4.32  -270.201493    2             
iter:  11  04:51:07  -6.73  -4.35  -270.201541    2             
iter:  12  04:52:10  -7.43  -4.52  -270.201509    2             

Converged after 12 iterations.

Dipole moment: (42.748823, -0.337825, 0.050786) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -610.830366
Potential:     +457.322086
External:        +0.000000
XC:            -127.411307
Entropy (-ST):   -0.520794
Local:          +10.978476
--------------------------
Free energy:   -270.461906
Extrapolated:  -270.201509

Fermi level: -2.28419

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.54394    0.23267
  0   296     -2.51248    0.22686
  0   297     -2.36697    0.17397
  0   298     -2.04438    0.02083

  1   295     -2.61784    0.24141
  1   296     -2.56714    0.23606
  1   297     -2.46271    0.21409
  1   298     -2.38610    0.18370



Forces in eV/Ang:
  0 Cu    0.00321   -0.00478    0.03378
  1 Cu   -0.00390   -0.00263    0.05164
  2 Cu    0.00271   -0.00094    0.03834
  3 Cu   -0.00026   -0.00088    0.03087
  4 Cu    0.01750   -0.00923   -0.02761
  5 Cu    0.00738    0.01797    0.03194
  6 Cu   -0.02104   -0.02787   -0.00462
  7 Cu    0.00138   -0.01679   -0.04132
  8 Cu    0.00810   -0.00988    0.00815
  9 Cu    0.01256   -0.00915    0.00303
 10 Cu    0.02412   -0.00905    0.00179
 11 Cu    0.00151   -0.00047   -0.03812
 12 Cu   -0.01870    0.08725   -0.11390
 13 Cu    0.03491    0.01215   -0.01637
 14 Cu    0.00951   -0.00729   -0.00388
 15 Cu   -0.00193   -0.01897   -0.02355
 16 Cu   -0.00248    0.00250    0.04999
 17 Cu    0.00762   -0.00106    0.03930
 18 Cu    0.00594    0.00548    0.03127
 19 Cu   -0.01050    0.00069    0.04065
 20 Cu   -0.01203   -0.06886   -0.00048
 21 Cu    0.01210   -0.01930   -0.00776
 22 Cu   -0.02748    0.00383   -0.04995
 23 Cu    0.01296   -0.00768   -0.00001
 24 Cu    0.00585   -0.00366   -0.00589
 25 Cu    0.00854    0.00747   -0.01099
 26 Cu    0.01640   -0.00391    0.00147
 27 Cu    0.02031   -0.01575   -0.00176
 28 Cu    0.03156   -0.01136   -0.01579
 29 Cu    0.01442   -0.00097   -0.00341
 30 Cu   -0.00441    0.00084    0.04830
 31 Cu    0.00484   -0.00045    0.04151
 32 Cu    0.00246    0.00315   -0.05985
 33 Cu    0.00112   -0.02442   -0.08531
 34 Cu    0.02234   -0.01215   -0.03200
 35 Cu    0.02303   -0.01096   -0.03214
 36 Cu    0.02509   -0.00930   -0.01766
 37 Cu    0.00468    0.01675    0.02886
 38 Cu   -0.00065    0.00240    0.04185
 39 Cu    0.00487    0.00543    0.04930
 40 Cu   -0.00963   -0.01098   -0.07609
 41 Cu    0.01211   -0.02228   -0.07827
 42 Cu    0.00409   -0.00371   -0.04290
 43 Cu    0.00798   -0.00222   -0.00182
 44 Cu    0.01864   -0.02383   -0.00267
 45 Cu    0.03021    0.00085   -0.00173
 46 Cu    0.02083   -0.01755    0.00479
 47 Cu    0.00978    0.01925   -0.01241
 48 H     0.06296    0.04089    0.10137
 49 H    -0.44914    0.16225   -0.29133
 50 H     0.01591   -0.02605   -0.00278
 51 H    -0.04090    0.03055    0.00218
 52 H    -0.00128    0.00686    0.03077
 53 H     0.01791   -0.04095    0.02149
 54 H    -0.00407   -0.01031   -0.01159
 55 H     0.02451    0.01612    0.04183
 56 H    -0.01893    0.01206    0.04264
 57 H    -0.00608   -0.02194    0.00993
 58 H    -0.00050   -0.01873    0.02302
 59 H    -0.01246   -0.01225    0.00998
 60 H    -0.00999    0.01129    0.00293
 61 H     0.01181    0.01104    0.01445
 62 H    -0.00509    0.00081    0.00333
 63 H    -0.01818    0.01415    0.00721
 64 H    -0.01540    0.00396    0.01990
 65 H    -0.00257    0.01510    0.01375
 66 O     0.08406    0.02148    0.00642
 67 O    -0.00568    0.01189    0.02563
 68 O     0.02269   -0.02292    0.00098
 69 O     0.01746    0.02872    0.02170
 70 O     0.01178   -0.02063    0.00500
 71 O     0.00866    0.00687    0.02679
 72 O     0.04810    0.02915    0.00051
 73 O     0.00090   -0.00262    0.00091

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|      HHO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O| H  Cu    Cu    Cu|  
 |   H|            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     1.165358    1.463955   14.193653    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449020    3.680734   14.179950    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.757406    1.468838   14.204137    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028416    3.677029   14.211619    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.339596    4.356301   16.409957    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.063629    2.169650   16.376894    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.738420    4.408516   16.263494    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.494793    2.172551   16.284832    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734024    5.913388   14.189941    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019800    8.126789   14.187668    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298811    5.878023   14.223931    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580657    8.136894   14.179869    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591502    6.617892   16.271342    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.301800    8.815386   16.293194    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026346    6.603964   16.307122    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302522    1.450798   14.200410    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587291    3.684260   14.185449    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195446    4.413450   16.248341    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.644341    2.143803   16.297441    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160278    5.914688   14.182578    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451087    8.135585   14.171965    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.741265    8.848623   16.261521    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.451335    6.633946   16.286456    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172410    8.833561   16.251600    ( 0.0000,  0.0000,  0.0000)
  48 H      0.319430    1.787815   19.727206    ( 0.0000,  0.0000,  0.0000)
  49 H      6.728751    2.980751   17.382039    ( 0.0000,  0.0000,  0.0000)
  50 H      6.623144    2.512782   20.071850    ( 0.0000,  0.0000,  0.0000)
  51 H      3.004509    4.612329   19.661747    ( 0.0000,  0.0000,  0.0000)
  52 H      4.166948    4.531738   18.572344    ( 0.0000,  0.0000,  0.0000)
  53 H      0.706485    3.910636   19.691149    ( 0.0000,  0.0000,  0.0000)
  54 H      1.338570    4.811381   18.545936    ( 0.0000,  0.0000,  0.0000)
  55 H      4.713266    1.494714   20.249551    ( 0.0000,  0.0000,  0.0000)
  56 H      4.628420    3.075118   20.271839    ( 0.0000,  0.0000,  0.0000)
  57 H      0.371164    6.131497   19.664325    ( 0.0000,  0.0000,  0.0000)
  58 H      7.377086    7.048956   18.565994    ( 0.0000,  0.0000,  0.0000)
  59 H      6.107829    6.814516   20.121534    ( 0.0000,  0.0000,  0.0000)
  60 H      3.015431    8.964488   19.647841    ( 0.0000,  0.0000,  0.0000)
  61 H      4.179733    8.894643   18.560167    ( 0.0000,  0.0000,  0.0000)
  62 H      0.824464    8.418518   19.696023    ( 0.0000,  0.0000,  0.0000)
  63 H      1.352202    9.342962   18.546107    ( 0.0000,  0.0000,  0.0000)
  64 H      4.667884    5.892324   20.071151    ( 0.0000,  0.0000,  0.0000)
  65 H      4.610720    7.614321   20.076324    ( 0.0000,  0.0000,  0.0000)
  66 O      7.536420    2.648675   19.616357    ( 0.0000,  0.0000,  0.0000)
  67 O      4.021514    4.589799   19.565791    ( 0.0000,  0.0000,  0.0000)
  68 O      1.369085    0.352732   19.548476    ( 0.0000,  0.0000,  0.0000)
  69 O      5.131337    2.303568   20.658473    ( 0.0000,  0.0000,  0.0000)
  70 O      7.514476    6.988335   19.563976    ( 0.0000,  0.0000,  0.0000)
  71 O      4.033339    8.876559   19.556791    ( 0.0000,  0.0000,  0.0000)
  72 O      1.299880    4.768885   19.547461    ( 0.0000,  0.0000,  0.0000)
  73 O      5.113879    6.761307   20.460916    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:57:20  -3.22   +inf  -270.286503    4             
iter:   2  04:58:23  -3.70  -2.76  -270.247157    3             
iter:   3  04:59:27  -4.37  -2.91  -270.216318    3             
iter:   4  05:00:30  -4.72  -3.19  -270.210758    3             
iter:   5  05:01:34  -4.70  -3.47  -270.210652    3             
iter:   6  05:02:37  -5.42  -3.50  -270.209993    3             
iter:   7  05:03:41  -5.05  -3.66  -270.209137    3             
iter:   8  05:04:44  -6.11  -3.91  -270.208985    2             
iter:   9  05:05:48  -5.57  -3.90  -270.208949    2             
iter:  10  05:06:52  -6.65  -4.23  -270.208839    2             
iter:  11  05:07:55  -6.61  -4.26  -270.208892    2             
iter:  12  05:08:59  -7.32  -4.46  -270.208857    2             
iter:  13  05:10:02  -7.46  -4.63  -270.208880    2             

Converged after 13 iterations.

Dipole moment: (42.518698, 0.736901, 0.055130) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -610.519463
Potential:     +457.064015
External:        +0.000000
XC:            -127.469515
Entropy (-ST):   -0.520249
Local:          +10.976207
--------------------------
Free energy:   -270.469005
Extrapolated:  -270.208880

Fermi level: -2.27981

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53882    0.23256
  0   296     -2.50804    0.22685
  0   297     -2.36300    0.17419
  0   298     -2.03971    0.02077

  1   295     -2.61485    0.24153
  1   296     -2.56240    0.23601
  1   297     -2.45815    0.21403
  1   298     -2.38308    0.18436



Forces in eV/Ang:
  0 Cu    0.00306   -0.00531    0.03576
  1 Cu   -0.00371   -0.00235    0.05323
  2 Cu    0.00284   -0.00124    0.04036
  3 Cu   -0.00049   -0.00097    0.03265
  4 Cu    0.01646   -0.00970   -0.03130
  5 Cu    0.01244    0.01292    0.02059
  6 Cu   -0.01998   -0.02887   -0.01269
  7 Cu    0.00172   -0.01992   -0.04915
  8 Cu   -0.00668   -0.00271    0.03092
  9 Cu    0.01306   -0.01380    0.00148
 10 Cu    0.02491   -0.00877    0.00666
 11 Cu    0.00409   -0.00331   -0.03445
 12 Cu   -0.02502    0.08926   -0.11183
 13 Cu    0.02545    0.01374   -0.01315
 14 Cu    0.00553   -0.01383   -0.00434
 15 Cu   -0.01209   -0.01804   -0.01930
 16 Cu   -0.00248    0.00304    0.05164
 17 Cu    0.00765   -0.00159    0.04122
 18 Cu    0.00606    0.00627    0.03341
 19 Cu   -0.01052    0.00025    0.04255
 20 Cu   -0.00953   -0.06917   -0.00360
 21 Cu    0.01293   -0.01878   -0.01277
 22 Cu   -0.02599    0.00587   -0.05502
 23 Cu    0.01346   -0.01019    0.00066
 24 Cu    0.01010   -0.00107   -0.00149
 25 Cu    0.01173    0.00676   -0.01316
 26 Cu    0.01878   -0.00495    0.00152
 27 Cu    0.02428   -0.00440    0.00068
 28 Cu    0.03152   -0.00179   -0.01250
 29 Cu    0.01303    0.00760   -0.00031
 30 Cu   -0.00450    0.00057    0.05014
 31 Cu    0.00482   -0.00014    0.04304
 32 Cu    0.00458   -0.00087   -0.06798
 33 Cu    0.00622   -0.02394   -0.09241
 34 Cu    0.02587   -0.00665   -0.01972
 35 Cu    0.02010   -0.01452   -0.02612
 36 Cu    0.01825   -0.01126   -0.01518
 37 Cu    0.02564    0.00292    0.04065
 38 Cu   -0.00086    0.00307    0.04413
 39 Cu    0.00484    0.00509    0.05115
 40 Cu   -0.00971   -0.01292   -0.07781
 41 Cu    0.01396   -0.02547   -0.08355
 42 Cu    0.00454   -0.00525   -0.04305
 43 Cu    0.00963   -0.00442   -0.00060
 44 Cu    0.01734   -0.02118    0.00567
 45 Cu    0.02852    0.00449    0.00572
 46 Cu    0.01832   -0.00923    0.01262
 47 Cu    0.00315    0.03166   -0.00656
 48 H     0.04918    0.10147    0.08723
 49 H    -0.43439    0.13156   -0.25064
 50 H     0.12922    0.02312   -0.06780
 51 H    -0.03217    0.02881   -0.00089
 52 H     0.00160   -0.00087    0.02814
 53 H    -0.00472   -0.05363    0.01949
 54 H     0.00273   -0.00341   -0.05590
 55 H     0.03003    0.03585    0.03214
 56 H     0.01207   -0.00651    0.03167
 57 H     0.00331   -0.02953    0.01324
 58 H    -0.00460   -0.01999    0.00558
 59 H    -0.00451   -0.01212    0.00155
 60 H     0.00945    0.01467    0.00913
 61 H     0.01711    0.01870    0.03768
 62 H    -0.01093   -0.01536    0.00566
 63 H    -0.01852    0.01658    0.00046
 64 H    -0.01555   -0.00193    0.01753
 65 H     0.00435    0.00713    0.01458
 66 O    -0.03698   -0.06813    0.09314
 67 O    -0.02321    0.01674    0.02686
 68 O     0.02732   -0.00774    0.00236
 69 O    -0.01208    0.01509    0.00559
 70 O    -0.00739    0.01028    0.01913
 71 O    -0.00748    0.00797   -0.00313
 72 O     0.07245    0.06499    0.04261
 73 O    -0.00248    0.01563    0.00552

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H   O       H |  
 |   H|      HH    H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O| H  Cu    Cu    Cu|  
 |   H|            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     1.170152    1.460362   14.190077    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451556    3.678962   14.180469    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.759986    1.466023   14.202224    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029927    3.675697   14.207253    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.341797    4.361785   16.394428    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.067597    2.167187   16.367704    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742906    4.405365   16.263471    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.498121    2.167495   16.282112    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736195    5.911450   14.189317    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021245    8.124897   14.186528    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300592    5.878501   14.221578    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583223    8.135562   14.179990    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.595934    6.614461   16.271056    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306708    8.811510   16.291627    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029711    6.601794   16.306687    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305525    1.447410   14.195216    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.591377    3.682514   14.180381    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.200217    4.408730   16.247853    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.644819    2.143425   16.289692    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161907    5.913102   14.182349    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.453941    8.131895   14.170760    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745934    8.845124   16.260870    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.455659    6.629028   16.285762    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.176644    8.831445   16.249818    ( 0.0000,  0.0000,  0.0000)
  48 H      0.319982    1.804220   19.722879    ( 0.0000,  0.0000,  0.0000)
  49 H      6.733948    2.996701   17.365416    ( 0.0000,  0.0000,  0.0000)
  50 H      6.625006    2.519473   20.065194    ( 0.0000,  0.0000,  0.0000)
  51 H      3.000233    4.618347   19.661850    ( 0.0000,  0.0000,  0.0000)
  52 H      4.165356    4.531446   18.575912    ( 0.0000,  0.0000,  0.0000)
  53 H      0.708136    3.918867   19.694753    ( 0.0000,  0.0000,  0.0000)
  54 H      1.335649    4.817365   18.542469    ( 0.0000,  0.0000,  0.0000)
  55 H      4.716752    1.494184   20.262532    ( 0.0000,  0.0000,  0.0000)
  56 H      4.619338    3.073355   20.285453    ( 0.0000,  0.0000,  0.0000)
  57 H      0.372769    6.135147   19.664558    ( 0.0000,  0.0000,  0.0000)
  58 H      7.378738    7.054986   18.568616    ( 0.0000,  0.0000,  0.0000)
  59 H      6.104950    6.814953   20.122965    ( 0.0000,  0.0000,  0.0000)
  60 H      3.013042    8.969028   19.648100    ( 0.0000,  0.0000,  0.0000)
  61 H      4.176868    8.890154   18.562446    ( 0.0000,  0.0000,  0.0000)
  62 H      0.823195    8.435655   19.696844    ( 0.0000,  0.0000,  0.0000)
  63 H      1.351890    9.355601   18.543289    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665672    5.890745   20.072148    ( 0.0000,  0.0000,  0.0000)
  65 H      4.606476    7.614211   20.077851    ( 0.0000,  0.0000,  0.0000)
  66 O      7.534408    2.660389   19.617733    ( 0.0000,  0.0000,  0.0000)
  67 O      4.018104    4.587880   19.569268    ( 0.0000,  0.0000,  0.0000)
  68 O      1.368615    0.369865   19.546290    ( 0.0000,  0.0000,  0.0000)
  69 O      5.133913    2.305893   20.662219    ( 0.0000,  0.0000,  0.0000)
  70 O      7.515686    6.993816   19.566374    ( 0.0000,  0.0000,  0.0000)
  71 O      4.030293    8.876041   19.558137    ( 0.0000,  0.0000,  0.0000)
  72 O      1.302699    4.783139   19.547964    ( 0.0000,  0.0000,  0.0000)
  73 O      5.111148    6.761188   20.460754    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:13:23  -3.10   +inf  -270.346581    4             
iter:   2  05:14:27  -3.41  -2.64  -270.289909    3             
iter:   3  05:15:30  -4.15  -2.78  -270.226118    3             
iter:   4  05:16:34  -4.57  -3.14  -270.219864    3             
iter:   5  05:17:37  -4.64  -3.42  -270.220113    3             
iter:   6  05:18:41  -5.43  -3.44  -270.219392    3             
iter:   7  05:19:44  -4.90  -3.58  -270.218381    3             
iter:   8  05:20:48  -6.02  -3.83  -270.218232    2             
iter:   9  05:21:52  -5.50  -3.83  -270.218069    3             
iter:  10  05:22:55  -6.49  -4.21  -270.217975    2             
iter:  11  05:23:59  -6.53  -4.20  -270.218035    2             
iter:  12  05:25:02  -7.13  -4.42  -270.217997    2             
iter:  13  05:26:06  -7.71  -4.64  -270.218012    2             

Converged after 13 iterations.

Dipole moment: (42.277070, 1.654107, 0.057992) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.907226
Potential:     +456.578537
External:        +0.000000
XC:            -127.610579
Entropy (-ST):   -0.519673
Local:          +10.981092
--------------------------
Free energy:   -270.477848
Extrapolated:  -270.218012

Fermi level: -2.27769

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53635    0.23250
  0   296     -2.50569    0.22680
  0   297     -2.36127    0.17439
  0   298     -2.03705    0.02067

  1   295     -2.61409    0.24164
  1   296     -2.56011    0.23599
  1   297     -2.45547    0.21386
  1   298     -2.38225    0.18498



Forces in eV/Ang:
  0 Cu    0.00269   -0.00523    0.03457
  1 Cu   -0.00369   -0.00276    0.05144
  2 Cu    0.00320   -0.00090    0.03891
  3 Cu   -0.00068   -0.00190    0.03097
  4 Cu    0.01498   -0.01159   -0.03887
  5 Cu    0.01698    0.00772    0.01001
  6 Cu   -0.01901   -0.03066   -0.02752
  7 Cu    0.00142   -0.02323   -0.06117
  8 Cu   -0.01745    0.00474    0.04181
  9 Cu    0.01347   -0.01486   -0.00347
 10 Cu    0.02302   -0.00687    0.00729
 11 Cu    0.00648   -0.00374   -0.02806
 12 Cu   -0.02585    0.07007   -0.09258
 13 Cu    0.02143    0.01964   -0.00350
 14 Cu    0.00013   -0.01510   -0.00991
 15 Cu   -0.01378   -0.01037   -0.01476
 16 Cu   -0.00245    0.00290    0.04982
 17 Cu    0.00768   -0.00140    0.03986
 18 Cu    0.00605    0.00636    0.03216
 19 Cu   -0.01066    0.00055    0.04113
 20 Cu   -0.00667   -0.06796   -0.00851
 21 Cu    0.01388   -0.01771   -0.02149
 22 Cu   -0.02403    0.00845   -0.06339
 23 Cu    0.01364   -0.01231    0.00382
 24 Cu    0.01458   -0.00066    0.00150
 25 Cu    0.01426    0.00485   -0.01298
 26 Cu    0.01895   -0.00938   -0.00257
 27 Cu    0.02698    0.00737   -0.00239
 28 Cu    0.02596    0.00681   -0.01149
 29 Cu    0.00935    0.01448   -0.00275
 30 Cu   -0.00457    0.00105    0.04851
 31 Cu    0.00490   -0.00055    0.04105
 32 Cu    0.00876   -0.00533   -0.08013
 33 Cu    0.01313   -0.02594   -0.10296
 34 Cu    0.02410    0.00110   -0.00485
 35 Cu    0.01332   -0.01190   -0.01508
 36 Cu    0.01003   -0.00576   -0.01501
 37 Cu    0.03811   -0.00484    0.04779
 38 Cu   -0.00099    0.00298    0.04283
 39 Cu    0.00488    0.00555    0.04969
 40 Cu   -0.00933   -0.01448   -0.08090
 41 Cu    0.01660   -0.02801   -0.09025
 42 Cu    0.00557   -0.00734   -0.04360
 43 Cu    0.01100   -0.00734    0.00234
 44 Cu    0.01435   -0.01535    0.01362
 45 Cu    0.02378    0.00443    0.00457
 46 Cu    0.01449    0.00111    0.01328
 47 Cu    0.00121    0.03051   -0.00244
 48 H     0.11179   -0.01952    0.10215
 49 H    -0.42201    0.11037   -0.22422
 50 H    -0.03051    0.01888    0.02894
 51 H    -0.02229    0.03001   -0.00212
 52 H     0.00236   -0.00736    0.03904
 53 H     0.05477    0.07372    0.00759
 54 H     0.01133    0.01217    0.06020
 55 H    -0.00414   -0.00077   -0.00488
 56 H     0.00587    0.01244    0.00171
 57 H    -0.00465    0.00710    0.01606
 58 H    -0.00767   -0.01486    0.00830
 59 H     0.00506   -0.00380   -0.00619
 60 H     0.00394    0.01836    0.01116
 61 H     0.02504    0.02582    0.00721
 62 H     0.00825    0.00847   -0.00010
 63 H    -0.01662    0.01761    0.00569
 64 H    -0.01378    0.00350    0.01914
 65 H     0.00657    0.00669    0.00946
 66 O     0.10365    0.12127   -0.03833
 67 O    -0.02401    0.02478    0.00971
 68 O    -0.00363   -0.04164    0.00551
 69 O     0.02124    0.01361    0.04822
 70 O     0.00069   -0.00665    0.00919
 71 O     0.00475    0.00476    0.03447
 72 O    -0.04097   -0.06951   -0.07557
 73 O    -0.00554   -0.00129    0.01136

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H   O       H |  
 |   H|      HH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|            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     1.173486    1.457232   14.188748    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454487    3.676521   14.180979    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.763025    1.462848   14.200382    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.031773    3.674379   14.201494    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.342453    4.369587   16.374356    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.070461    2.165569   16.356348    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.747113    4.401599   16.263031    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.499274    2.162142   16.278713    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.739009    5.909075   14.188834    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023345    8.123239   14.185634    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303123    5.879661   14.218204    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586690    8.133974   14.180179    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601430    6.611917   16.270613    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312458    8.808862   16.289714    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.033343    6.600881   16.306068    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309554    1.444298   14.189486    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595905    3.680346   14.174291    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.204416    4.403570   16.247222    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.645431    2.143383   16.283844    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164069    5.911053   14.182396    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457278    8.127470   14.170454    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.751067    8.842042   16.260559    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.460320    6.624188   16.285864    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.180325    8.831590   16.248068    ( 0.0000,  0.0000,  0.0000)
  48 H      0.325870    1.820485   19.720666    ( 0.0000,  0.0000,  0.0000)
  49 H      6.736635    3.012101   17.349022    ( 0.0000,  0.0000,  0.0000)
  50 H      6.623746    2.527382   20.057522    ( 0.0000,  0.0000,  0.0000)
  51 H      2.995034    4.626766   19.661907    ( 0.0000,  0.0000,  0.0000)
  52 H      4.163935    4.531210   18.581557    ( 0.0000,  0.0000,  0.0000)
  53 H      0.713918    3.934407   19.698939    ( 0.0000,  0.0000,  0.0000)
  54 H      1.334129    4.826136   18.541924    ( 0.0000,  0.0000,  0.0000)
  55 H      4.720466    1.493575   20.275151    ( 0.0000,  0.0000,  0.0000)
  56 H      4.610624    3.072395   20.299257    ( 0.0000,  0.0000,  0.0000)
  57 H      0.374220    6.140496   19.665933    ( 0.0000,  0.0000,  0.0000)
  58 H      7.379799    7.060682   18.571755    ( 0.0000,  0.0000,  0.0000)
  59 H      6.102416    6.815501   20.123802    ( 0.0000,  0.0000,  0.0000)
  60 H      3.010730    8.976182   19.649068    ( 0.0000,  0.0000,  0.0000)
  61 H      4.174821    8.887140   18.565036    ( 0.0000,  0.0000,  0.0000)
  62 H      0.821495    8.456139   19.697910    ( 0.0000,  0.0000,  0.0000)
  63 H      1.350707    9.370185   18.539864    ( 0.0000,  0.0000,  0.0000)
  64 H      4.662713    5.889388   20.074231    ( 0.0000,  0.0000,  0.0000)
  65 H      4.602382    7.614355   20.080172    ( 0.0000,  0.0000,  0.0000)
  66 O      7.537793    2.680866   19.616721    ( 0.0000,  0.0000,  0.0000)
  67 O      4.013605    4.587157   19.573294    ( 0.0000,  0.0000,  0.0000)
  68 O      1.367378    0.386929   19.543676    ( 0.0000,  0.0000,  0.0000)
  69 O      5.138586    2.309157   20.667783    ( 0.0000,  0.0000,  0.0000)
  70 O      7.516549    6.999942   19.569417    ( 0.0000,  0.0000,  0.0000)
  71 O      4.027202    8.876281   19.561406    ( 0.0000,  0.0000,  0.0000)
  72 O      1.303762    4.796337   19.543818    ( 0.0000,  0.0000,  0.0000)
  73 O      5.108086    6.761067   20.461206    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:29:07  -3.00   +inf  -270.388027    4             
iter:   2  05:30:11  -3.33  -2.60  -270.314493    3             
iter:   3  05:31:14  -4.06  -2.74  -270.239523    3             
iter:   4  05:32:18  -4.48  -3.09  -270.231018    3             
iter:   5  05:33:21  -4.53  -3.37  -270.230357    3             
iter:   6  05:34:25  -5.23  -3.40  -270.229583    3             
iter:   7  05:35:29  -4.80  -3.54  -270.228470    3             
iter:   8  05:36:32  -5.93  -3.73  -270.228286    2             
iter:   9  05:37:36  -5.33  -3.74  -270.228097    3             
iter:  10  05:38:39  -6.33  -4.13  -270.227929    2             
iter:  11  05:39:43  -6.38  -4.15  -270.228007    2             
iter:  12  05:40:46  -6.90  -4.32  -270.227953    2             
iter:  13  05:41:50  -7.55  -4.55  -270.227969    2             

Converged after 13 iterations.

Dipole moment: (41.875867, 2.287896, 0.063374) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.487346
Potential:     +456.249573
External:        +0.000000
XC:            -127.711490
Entropy (-ST):   -0.518980
Local:          +10.980783
--------------------------
Free energy:   -270.487460
Extrapolated:  -270.227969

Fermi level: -2.27328

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53143    0.23241
  0   296     -2.50089    0.22672
  0   297     -2.35710    0.17452
  0   298     -2.03191    0.02053

  1   295     -2.61081    0.24173
  1   296     -2.55539    0.23595
  1   297     -2.45065    0.21373
  1   298     -2.37927    0.18567



Forces in eV/Ang:
  0 Cu    0.00247   -0.00517    0.03474
  1 Cu   -0.00358   -0.00299    0.05075
  2 Cu    0.00341   -0.00070    0.03884
  3 Cu   -0.00067   -0.00273    0.03050
  4 Cu    0.01296   -0.01410   -0.04805
  5 Cu    0.01956    0.00267    0.00567
  6 Cu   -0.01760   -0.03278   -0.04654
  7 Cu    0.00125   -0.02685   -0.07321
  8 Cu   -0.01788    0.00708    0.03634
  9 Cu    0.01351   -0.01450   -0.01040
 10 Cu    0.01734   -0.00525    0.00777
 11 Cu    0.00647   -0.00450   -0.02019
 12 Cu   -0.01546    0.03212   -0.05404
 13 Cu    0.02404    0.02491    0.01162
 14 Cu   -0.00944   -0.01229   -0.01351
 15 Cu   -0.00432    0.00059   -0.00480
 16 Cu   -0.00250    0.00290    0.04916
 17 Cu    0.00744   -0.00132    0.03984
 18 Cu    0.00622    0.00640    0.03238
 19 Cu   -0.01056    0.00076    0.04105
 20 Cu   -0.00341   -0.06601   -0.01406
 21 Cu    0.01470   -0.01577   -0.03279
 22 Cu   -0.02097    0.01162   -0.07351
 23 Cu    0.01286   -0.01203    0.00592
 24 Cu    0.01805    0.00054    0.00377
 25 Cu    0.01482    0.00388   -0.01249
 26 Cu    0.01686   -0.01177   -0.00820
 27 Cu    0.02826    0.01882   -0.00142
 28 Cu    0.01695    0.01338   -0.01107
 29 Cu    0.00551    0.02050   -0.00520
 30 Cu   -0.00466    0.00137    0.04817
 31 Cu    0.00470   -0.00086    0.04020
 32 Cu    0.01503   -0.01010   -0.09149
 33 Cu    0.02159   -0.03003   -0.11327
 34 Cu    0.01666    0.00678    0.01469
 35 Cu    0.00539   -0.00674    0.00113
 36 Cu    0.00190    0.00253   -0.01807
 37 Cu    0.03921   -0.00331    0.05855
 38 Cu   -0.00120    0.00306    0.04291
 39 Cu    0.00492    0.00586    0.04984
 40 Cu   -0.00787   -0.01661   -0.08226
 41 Cu    0.01963   -0.03067   -0.09450
 42 Cu    0.00722   -0.00963   -0.04304
 43 Cu    0.01347   -0.00951    0.00253
 44 Cu    0.01007   -0.00416    0.01861
 45 Cu    0.01677    0.00507    0.00559
 46 Cu    0.00820    0.01178    0.01520
 47 Cu    0.00542    0.01495    0.00531
 48 H     0.02571    0.13930    0.07344
 49 H    -0.41181    0.09607   -0.20549
 50 H     0.05640    0.06909    0.00244
 51 H    -0.00913    0.02499   -0.00435
 52 H     0.00819   -0.01594    0.00375
 53 H    -0.01051    0.01296    0.00170
 54 H     0.01443    0.01862   -0.08241
 55 H     0.00925    0.02953   -0.00125
 56 H     0.03854   -0.00575   -0.00161
 57 H    -0.01163    0.03613    0.01721
 58 H    -0.00943   -0.00826    0.01150
 59 H    -0.00380    0.00151   -0.00414
 60 H     0.00115    0.01517    0.01437
 61 H     0.02319    0.03201    0.03538
 62 H    -0.02456   -0.04985    0.00377
 63 H    -0.01806    0.01367    0.02276
 64 H    -0.01093    0.00898    0.01780
 65 H     0.00541    0.00193    0.00792
 66 O     0.07394   -0.09335    0.03883
 67 O    -0.03316    0.02962    0.04271
 68 O     0.03097   -0.00451   -0.01725
 69 O    -0.03219   -0.01811   -0.00668
 70 O    -0.00595   -0.01697   -0.00617
 71 O     0.02041    0.01072   -0.00708
 72 O     0.03497    0.03551    0.09290
 73 O     0.01957   -0.00851    0.00546

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       OO       |  
 |    |         H   H  O |  
 |   H|O   H   O       H |  
 |   H|      HH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|            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     1.173198    1.457356   14.189100    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454544    3.676423   14.180909    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.763033    1.462821   14.200409    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.031825    3.674390   14.201356    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.342287    4.369549   16.374069    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.070260    2.165773   16.356160    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.746947    4.401540   16.262927    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.498972    2.162230   16.278705    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.739105    5.909010   14.188887    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023482    8.123300   14.185710    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303249    5.879768   14.218054    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586809    8.133910   14.180137    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601598    6.612198   16.270604    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312485    8.809162   16.289657    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.033336    6.601162   16.306018    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309642    1.444428   14.189609    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595877    3.680339   14.174289    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.204206    4.403604   16.247166    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.645508    2.143409   16.284289    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164177    5.910964   14.182452    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457309    8.127471   14.170674    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.751054    8.842139   16.260641    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.460291    6.624338   16.286033    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.180247    8.831835   16.248156    ( 0.0000,  0.0000,  0.0000)
  48 H      0.326011    1.822086   19.720899    ( 0.0000,  0.0000,  0.0000)
  49 H      6.736194    3.012024   17.349136    ( 0.0000,  0.0000,  0.0000)
  50 H      6.624108    2.528071   20.057116    ( 0.0000,  0.0000,  0.0000)
  51 H      2.995022    4.627154   19.661874    ( 0.0000,  0.0000,  0.0000)
  52 H      4.164044    4.531143   18.581567    ( 0.0000,  0.0000,  0.0000)
  53 H      0.714011    3.935060   19.698960    ( 0.0000,  0.0000,  0.0000)
  54 H      1.334438    4.826718   18.540998    ( 0.0000,  0.0000,  0.0000)
  55 H      4.720636    1.493903   20.275073    ( 0.0000,  0.0000,  0.0000)
  56 H      4.611072    3.072363   20.299205    ( 0.0000,  0.0000,  0.0000)
  57 H      0.374118    6.141139   19.666167    ( 0.0000,  0.0000,  0.0000)
  58 H      7.379655    7.060691   18.571870    ( 0.0000,  0.0000,  0.0000)
  59 H      6.102387    6.815588   20.123709    ( 0.0000,  0.0000,  0.0000)
  60 H      3.010734    8.976589   19.649236    ( 0.0000,  0.0000,  0.0000)
  61 H      4.174969    8.887507   18.565385    ( 0.0000,  0.0000,  0.0000)
  62 H      0.821027    8.455970   19.697959    ( 0.0000,  0.0000,  0.0000)
  63 H      1.350524    9.370400   18.539959    ( 0.0000,  0.0000,  0.0000)
  64 H      4.662619    5.889494   20.074414    ( 0.0000,  0.0000,  0.0000)
  65 H      4.602409    7.614365   20.080298    ( 0.0000,  0.0000,  0.0000)
  66 O      7.538542    2.680107   19.617061    ( 0.0000,  0.0000,  0.0000)
  67 O      4.013313    4.587460   19.573736    ( 0.0000,  0.0000,  0.0000)
  68 O      1.367647    0.387100   19.543372    ( 0.0000,  0.0000,  0.0000)
  69 O      5.138403    2.308992   20.667542    ( 0.0000,  0.0000,  0.0000)
  70 O      7.516389    6.999936   19.569363    ( 0.0000,  0.0000,  0.0000)
  71 O      4.027365    8.876495   19.561336    ( 0.0000,  0.0000,  0.0000)
  72 O      1.304247    4.797111   19.544727    ( 0.0000,  0.0000,  0.0000)
  73 O      5.108292    6.760999   20.461260    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:45:14  -5.08   +inf  -270.230834    2             
iter:   2  05:46:18  -5.15  -3.53  -270.230477    2             
iter:   3  05:47:21  -5.95  -3.67  -270.228971    2             
iter:   4  05:48:25  -5.53  -4.10  -270.229029    2             
iter:   5  05:49:28  -6.60  -4.38  -270.228888    2             
iter:   6  05:50:32  -6.59  -4.48  -270.228839    2             
iter:   7  05:51:35  -7.21  -4.70  -270.228837    2             
iter:   8  05:52:39  -7.90  -4.83  -270.228827    2             

Converged after 8 iterations.

Dipole moment: (41.854466, 2.235307, 0.065619) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.361683
Potential:     +456.151137
External:        +0.000000
XC:            -127.737287
Entropy (-ST):   -0.519066
Local:          +10.978539
--------------------------
Free energy:   -270.488359
Extrapolated:  -270.228827

Fermi level: -2.27175

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53014    0.23245
  0   296     -2.49942    0.22673
  0   297     -2.35562    0.17455
  0   298     -2.03014    0.02049

  1   295     -2.60911    0.24172
  1   296     -2.55383    0.23595
  1   297     -2.44902    0.21370
  1   298     -2.37767    0.18564



Forces in eV/Ang:
  0 Cu    0.00267   -0.00504    0.03569
  1 Cu   -0.00352   -0.00234    0.05110
  2 Cu    0.00313   -0.00067    0.03986
  3 Cu   -0.00061   -0.00188    0.03150
  4 Cu    0.01291   -0.01330   -0.04990
  5 Cu    0.01928    0.00251    0.00544
  6 Cu   -0.01729   -0.03226   -0.04873
  7 Cu    0.00129   -0.02678   -0.07438
  8 Cu   -0.01611    0.00646    0.03069
  9 Cu    0.01262   -0.01322   -0.01351
 10 Cu    0.01697   -0.00467    0.00483
 11 Cu    0.00535   -0.00359   -0.02236
 12 Cu   -0.01276    0.02316   -0.05298
 13 Cu    0.02571    0.02447    0.00534
 14 Cu   -0.00934   -0.01189   -0.01892
 15 Cu   -0.00096   -0.00007   -0.01013
 16 Cu   -0.00252    0.00292    0.04996
 17 Cu    0.00719   -0.00198    0.04109
 18 Cu    0.00638    0.00631    0.03354
 19 Cu   -0.01026    0.00004    0.04212
 20 Cu   -0.00327   -0.06677   -0.01529
 21 Cu    0.01436   -0.01559   -0.03477
 22 Cu   -0.02026    0.01162   -0.07512
 23 Cu    0.01130   -0.01100    0.00206
 24 Cu    0.01657    0.00083   -0.00081
 25 Cu    0.01445    0.00276   -0.01359
 26 Cu    0.01674   -0.01114   -0.01204
 27 Cu    0.02627    0.01928   -0.00947
 28 Cu    0.01608    0.01382   -0.01552
 29 Cu    0.00621    0.01943   -0.01207
 30 Cu   -0.00463    0.00119    0.04872
 31 Cu    0.00458   -0.00025    0.04059
 32 Cu    0.01529   -0.00982   -0.09248
 33 Cu    0.02163   -0.02935   -0.11436
 34 Cu    0.01532    0.00573    0.01194
 35 Cu    0.00596   -0.00513   -0.00244
 36 Cu    0.00289    0.00402   -0.01962
 37 Cu    0.03454    0.00001    0.04900
 38 Cu   -0.00137    0.00309    0.04416
 39 Cu    0.00484    0.00518    0.05120
 40 Cu   -0.00732   -0.01779   -0.08271
 41 Cu    0.01932   -0.03152   -0.09462
 42 Cu    0.00724   -0.00961   -0.04350
 43 Cu    0.01396   -0.00896   -0.00175
 44 Cu    0.00972   -0.00502    0.01325
 45 Cu    0.01787    0.00705   -0.00138
 46 Cu    0.00773    0.01082    0.00892
 47 Cu    0.00406    0.01485   -0.00166
 48 H     0.07017    0.05931    0.08466
 49 H    -0.41295    0.09752   -0.21007
 50 H     0.05654    0.06346    0.00640
 51 H    -0.02010    0.02577   -0.00309
 52 H     0.00439   -0.01315    0.02113
 53 H    -0.00599    0.01571    0.00249
 54 H     0.01382    0.01815   -0.01763
 55 H    -0.00322    0.01040   -0.01128
 56 H     0.03101    0.00270   -0.00600
 57 H    -0.00237    0.02310    0.01750
 58 H    -0.00975   -0.00926    0.00394
 59 H    -0.00101    0.00087   -0.00476
 60 H     0.00667    0.01350    0.01185
 61 H     0.02536    0.03262    0.02026
 62 H    -0.00970   -0.03038   -0.00147
 63 H    -0.01900    0.01241    0.00915
 64 H    -0.01181    0.00680    0.01657
 65 H     0.00786   -0.00017    0.00840
 66 O     0.04321    0.00286    0.02140
 67 O    -0.00728    0.03639    0.01489
 68 O    -0.00752   -0.02210    0.02129
 69 O    -0.02464   -0.01294    0.03368
 70 O    -0.00609    0.00485    0.00154
 71 O     0.01559    0.01140    0.00959
 72 O     0.00742    0.02654    0.03695
 73 O     0.01279    0.00029    0.01308

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H   O       H |  
 |   H|      HH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|            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     1.172631    1.457603   14.189749    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454646    3.676240   14.180729    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.763043    1.462771   14.200427    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.031916    3.674426   14.201051    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.341978    4.369362   16.373502    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.069866    2.166184   16.355699    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.746607    4.401427   16.262652    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.498391    2.162402   16.278625    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.739281    5.908891   14.188949    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023744    8.123429   14.185811    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303501    5.879972   14.217735    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587048    8.133787   14.180006    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601912    6.612777   16.270492    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312527    8.809779   16.289489    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.033328    6.601721   16.305836    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309804    1.444681   14.189828    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595827    3.680345   14.174245    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.203786    4.403691   16.247037    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.645602    2.143504   16.285080    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164399    5.910788   14.182517    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457368    8.127464   14.171060    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.751036    8.842358   16.260728    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.460225    6.624632   16.286304    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.180071    8.832331   16.248252    ( 0.0000,  0.0000,  0.0000)
  48 H      0.326840    1.824375   19.721508    ( 0.0000,  0.0000,  0.0000)
  49 H      6.735350    3.011876   17.349349    ( 0.0000,  0.0000,  0.0000)
  50 H      6.624858    2.529407   20.056325    ( 0.0000,  0.0000,  0.0000)
  51 H      2.994866    4.627953   19.661821    ( 0.0000,  0.0000,  0.0000)
  52 H      4.164221    4.531039   18.581794    ( 0.0000,  0.0000,  0.0000)
  53 H      0.714251    3.936413   19.699008    ( 0.0000,  0.0000,  0.0000)
  54 H      1.335061    4.827902   18.539875    ( 0.0000,  0.0000,  0.0000)
  55 H      4.720834    1.494341   20.274785    ( 0.0000,  0.0000,  0.0000)
  56 H      4.611901    3.072395   20.299042    ( 0.0000,  0.0000,  0.0000)
  57 H      0.374018    6.142299   19.666648    ( 0.0000,  0.0000,  0.0000)
  58 H      7.379357    7.060702   18.572012    ( 0.0000,  0.0000,  0.0000)
  59 H      6.102360    6.815758   20.123510    ( 0.0000,  0.0000,  0.0000)
  60 H      3.010801    8.977394   19.649551    ( 0.0000,  0.0000,  0.0000)
  61 H      4.175294    8.888264   18.565921    ( 0.0000,  0.0000,  0.0000)
  62 H      0.820254    8.455854   19.697991    ( 0.0000,  0.0000,  0.0000)
  63 H      1.350140    9.370817   18.539993    ( 0.0000,  0.0000,  0.0000)
  64 H      4.662417    5.889684   20.074770    ( 0.0000,  0.0000,  0.0000)
  65 H      4.602492    7.614361   20.080561    ( 0.0000,  0.0000,  0.0000)
  66 O      7.539669    2.679715   19.617548    ( 0.0000,  0.0000,  0.0000)
  67 O      4.013032    4.588158   19.574304    ( 0.0000,  0.0000,  0.0000)
  68 O      1.367733    0.387233   19.543213    ( 0.0000,  0.0000,  0.0000)
  69 O      5.138117    2.308723   20.667531    ( 0.0000,  0.0000,  0.0000)
  70 O      7.516058    7.000185   19.569344    ( 0.0000,  0.0000,  0.0000)
  71 O      4.027648    8.876938   19.561384    ( 0.0000,  0.0000,  0.0000)
  72 O      1.304915    4.798593   19.545918    ( 0.0000,  0.0000,  0.0000)
  73 O      5.108630    6.760966   20.461458    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:54:43  -4.96   +inf  -270.231995    3             
iter:   2  05:55:47  -5.27  -3.57  -270.230966    3             
iter:   3  05:56:51  -6.08  -3.69  -270.230162    2             
iter:   4  05:57:54  -5.52  -4.07  -270.229980    3             
iter:   5  05:58:58  -6.54  -4.26  -270.229854    2             
iter:   6  06:00:02  -6.55  -4.46  -270.229863    2             
iter:   7  06:01:05  -6.81  -4.62  -270.229903    2             
iter:   8  06:02:09  -7.53  -4.76  -270.229895    2             

Converged after 8 iterations.

Dipole moment: (41.818348, 2.118873, 0.063504) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.589369
Potential:     +456.365355
External:        +0.000000
XC:            -127.724433
Entropy (-ST):   -0.518986
Local:          +10.978044
--------------------------
Free energy:   -270.489388
Extrapolated:  -270.229895

Fermi level: -2.27321

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53154    0.23244
  0   296     -2.50067    0.22669
  0   297     -2.35694    0.17448
  0   298     -2.03177    0.02052

  1   295     -2.61050    0.24171
  1   296     -2.55536    0.23596
  1   297     -2.45050    0.21371
  1   298     -2.37923    0.18568



Forces in eV/Ang:
  0 Cu    0.00242   -0.00609    0.03451
  1 Cu   -0.00367   -0.00217    0.05050
  2 Cu    0.00340   -0.00174    0.03860
  3 Cu   -0.00053   -0.00192    0.03019
  4 Cu    0.01343   -0.01359   -0.04759
  5 Cu    0.01851    0.00253    0.01046
  6 Cu   -0.01707   -0.03227   -0.04573
  7 Cu    0.00175   -0.02669   -0.07069
  8 Cu   -0.01279    0.00460    0.02871
  9 Cu    0.01175   -0.01293   -0.01084
 10 Cu    0.01572   -0.00492    0.00708
 11 Cu    0.00537   -0.00236   -0.02027
 12 Cu   -0.01208    0.02826   -0.05019
 13 Cu    0.02520    0.02223    0.00889
 14 Cu   -0.00751   -0.00922   -0.01485
 15 Cu    0.00100   -0.00143   -0.00607
 16 Cu   -0.00260    0.00387    0.04919
 17 Cu    0.00748   -0.00201    0.03955
 18 Cu    0.00622    0.00730    0.03221
 19 Cu   -0.01064    0.00005    0.04081
 20 Cu   -0.00359   -0.06668   -0.01332
 21 Cu    0.01467   -0.01531   -0.03279
 22 Cu   -0.02045    0.01144   -0.07303
 23 Cu    0.01216   -0.00989    0.00482
 24 Cu    0.01552    0.00029    0.00115
 25 Cu    0.01320    0.00175   -0.00882
 26 Cu    0.01586   -0.00979   -0.00851
 27 Cu    0.02252    0.01737   -0.00575
 28 Cu    0.01621    0.01082   -0.01136
 29 Cu    0.00751    0.01721   -0.00884
 30 Cu   -0.00465    0.00042    0.04775
 31 Cu    0.00463   -0.00017    0.04010
 32 Cu    0.01521   -0.00953   -0.08844
 33 Cu    0.02104   -0.02990   -0.11097
 34 Cu    0.01472    0.00459    0.01154
 35 Cu    0.00568   -0.00468   -0.00051
 36 Cu    0.00316    0.00477   -0.01397
 37 Cu    0.03374    0.00028    0.05077
 38 Cu   -0.00112    0.00408    0.04274
 39 Cu    0.00492    0.00515    0.04941
 40 Cu   -0.00673   -0.01784   -0.08015
 41 Cu    0.01949   -0.03151   -0.09115
 42 Cu    0.00766   -0.00923   -0.04171
 43 Cu    0.01307   -0.00834    0.00029
 44 Cu    0.00980   -0.00393    0.01440
 45 Cu    0.01679    0.00689    0.00278
 46 Cu    0.00882    0.01112    0.01128
 47 Cu    0.00573    0.01297    0.00314
 48 H     0.11076   -0.02524    0.09840
 49 H    -0.41342    0.09861   -0.21015
 50 H     0.05213    0.05099    0.01302
 51 H    -0.02760    0.02588   -0.00007
 52 H     0.00186   -0.01097    0.03902
 53 H     0.00127    0.02140    0.00433
 54 H     0.01240    0.01858    0.06456
 55 H    -0.01478   -0.01102   -0.02210
 56 H     0.02155    0.00998   -0.00853
 57 H     0.00704    0.00925    0.01824
 58 H    -0.01001   -0.00901   -0.00165
 59 H     0.00326    0.00001   -0.00549
 60 H     0.01295    0.01154    0.00908
 61 H     0.02666    0.03230    0.00551
 62 H     0.00517   -0.00886   -0.00644
 63 H    -0.01923    0.01182    0.00520
 64 H    -0.01105    0.00399    0.01549
 65 H     0.01082   -0.00216    0.01034
 66 O    -0.00047    0.10942   -0.00186
 67 O     0.00726    0.03199   -0.01036
 68 O    -0.01840   -0.04791    0.03034
 69 O     0.00040    0.00837    0.04696
 70 O    -0.01520    0.02245    0.00319
 71 O     0.00383    0.00791    0.02557
 72 O    -0.00075    0.01779   -0.06257
 73 O     0.00211    0.00920    0.01263

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       OO       |  
 |    |         H   H  O |  
 |   H|O   H   O       H |  
 |   H|      HH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|            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     1.171837    1.457945   14.190663    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454780    3.675979   14.180479    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.763035    1.462697   14.200465    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.032045    3.674500   14.200614    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.341540    4.369101   16.372699    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.069278    2.166764   16.355018    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.746123    4.401294   16.262266    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.497569    2.162639   16.278529    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.739542    5.908735   14.189056    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.024111    8.123618   14.185962    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303857    5.880258   14.217318    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587392    8.133626   14.179832    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.602320    6.613618   16.270329    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312584    8.810664   16.289266    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.033335    6.602519   16.305570    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.310030    1.445041   14.190141    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595749    3.680368   14.174188    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.203163    4.403836   16.246909    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.645700    2.143668   16.286234    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164721    5.910538   14.182617    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457452    8.127465   14.171621    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.750999    8.842691   16.260871    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.460134    6.625069   16.286704    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.179820    8.833045   16.248416    ( 0.0000,  0.0000,  0.0000)
  48 H      0.328864    1.826234   19.722675    ( 0.0000,  0.0000,  0.0000)
  49 H      6.734128    3.011692   17.349661    ( 0.0000,  0.0000,  0.0000)
  50 H      6.625948    2.531206   20.055242    ( 0.0000,  0.0000,  0.0000)
  51 H      2.994472    4.629150   19.661786    ( 0.0000,  0.0000,  0.0000)
  52 H      4.164434    4.530924   18.582456    ( 0.0000,  0.0000,  0.0000)
  53 H      0.714713    3.938486   19.699098    ( 0.0000,  0.0000,  0.0000)
  54 H      1.335968    4.829671   18.539598    ( 0.0000,  0.0000,  0.0000)
  55 H      4.720911    1.494613   20.274146    ( 0.0000,  0.0000,  0.0000)
  56 H      4.612989    3.072579   20.298728    ( 0.0000,  0.0000,  0.0000)
  57 H      0.374037    6.143788   19.667377    ( 0.0000,  0.0000,  0.0000)
  58 H      7.378902    7.060719   18.572105    ( 0.0000,  0.0000,  0.0000)
  59 H      6.102384    6.815999   20.123200    ( 0.0000,  0.0000,  0.0000)
  60 H      3.011003    8.978547   19.649975    ( 0.0000,  0.0000,  0.0000)
  61 H      4.175812    8.889396   18.566460    ( 0.0000,  0.0000,  0.0000)
  62 H      0.819379    8.456039   19.697936    ( 0.0000,  0.0000,  0.0000)
  63 H      1.349561    9.371411   18.539924    ( 0.0000,  0.0000,  0.0000)
  64 H      4.662120    5.889921   20.075280    ( 0.0000,  0.0000,  0.0000)
  65 H      4.602665    7.614320   20.080979    ( 0.0000,  0.0000,  0.0000)
  66 O      7.540579    2.681013   19.617887    ( 0.0000,  0.0000,  0.0000)
  67 O      4.012953    4.589187   19.574676    ( 0.0000,  0.0000,  0.0000)
  68 O      1.367491    0.386992   19.543317    ( 0.0000,  0.0000,  0.0000)
  69 O      5.138030    2.308621   20.667918    ( 0.0000,  0.0000,  0.0000)
  70 O      7.515447    7.000904   19.569375    ( 0.0000,  0.0000,  0.0000)
  71 O      4.027909    8.877558   19.561742    ( 0.0000,  0.0000,  0.0000)
  72 O      1.305668    4.800653   19.546139    ( 0.0000,  0.0000,  0.0000)
  73 O      5.108965    6.761082   20.461793    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:05:04  -4.83   +inf  -270.233313    2             
iter:   2  06:06:08  -5.25  -3.57  -270.232796    2             
iter:   3  06:07:11  -6.01  -3.71  -270.231597    2             
iter:   4  06:08:15  -5.83  -4.07  -270.231520    2             
iter:   5  06:09:18  -6.55  -4.31  -270.231550    2             
iter:   6  06:10:22  -6.96  -4.39  -270.231535    2             
iter:   7  06:11:25  -6.70  -4.55  -270.231509    2             
iter:   8  06:12:29  -7.64  -4.69  -270.231494    2             

Converged after 8 iterations.

Dipole moment: (41.784776, 1.941799, 0.063185) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.354063
Potential:     +456.153581
External:        +0.000000
XC:            -127.748548
Entropy (-ST):   -0.519043
Local:          +10.977058
--------------------------
Free energy:   -270.491015
Extrapolated:  -270.231494

Fermi level: -2.27335

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53169    0.23245
  0   296     -2.50074    0.22667
  0   297     -2.35707    0.17447
  0   298     -2.03167    0.02048

  1   295     -2.61046    0.24170
  1   296     -2.55542    0.23595
  1   297     -2.45064    0.21370
  1   298     -2.37933    0.18566



Forces in eV/Ang:
  0 Cu    0.00290   -0.00482    0.03727
  1 Cu   -0.00321   -0.00221    0.05199
  2 Cu    0.00282   -0.00044    0.04148
  3 Cu   -0.00064   -0.00179    0.03278
  4 Cu    0.01262   -0.01502   -0.05138
  5 Cu    0.01717    0.00268    0.01165
  6 Cu   -0.01628   -0.03354   -0.05049
  7 Cu    0.00158   -0.02652   -0.07232
  8 Cu   -0.00745    0.00205    0.01715
  9 Cu    0.01042   -0.01092   -0.01213
 10 Cu    0.01464   -0.00546    0.00328
 11 Cu    0.00342   -0.00231   -0.02011
 12 Cu   -0.01053    0.03212   -0.04656
 13 Cu    0.02690    0.02170    0.01293
 14 Cu   -0.00717   -0.00616   -0.01329
 15 Cu    0.00659    0.00082   -0.00445
 16 Cu   -0.00245    0.00278    0.05056
 17 Cu    0.00692   -0.00219    0.04192
 18 Cu    0.00668    0.00610    0.03427
 19 Cu   -0.00994   -0.00007    0.04294
 20 Cu   -0.00361   -0.06545   -0.01614
 21 Cu    0.01413   -0.01481   -0.03657
 22 Cu   -0.01903    0.01121   -0.07615
 23 Cu    0.00955   -0.00747    0.00262
 24 Cu    0.01296    0.00077   -0.00291
 25 Cu    0.01239    0.00127   -0.00697
 26 Cu    0.01519   -0.00821   -0.01175
 27 Cu    0.01933    0.01121   -0.00649
 28 Cu    0.01418    0.00858   -0.01092
 29 Cu    0.00825    0.01219   -0.00865
 30 Cu   -0.00458    0.00143    0.04992
 31 Cu    0.00429   -0.00017    0.04204
 32 Cu    0.01612   -0.00890   -0.09012
 33 Cu    0.02136   -0.03147   -0.11334
 34 Cu    0.01253    0.00228    0.00724
 35 Cu    0.00733   -0.00386   -0.00187
 36 Cu    0.00569    0.00682   -0.01380
 37 Cu    0.02872    0.00443    0.05161
 38 Cu   -0.00172    0.00296    0.04516
 39 Cu    0.00479    0.00505    0.05256
 40 Cu   -0.00517   -0.01712   -0.08063
 41 Cu    0.01856   -0.03026   -0.09060
 42 Cu    0.00759   -0.00913   -0.04299
 43 Cu    0.01423   -0.00691   -0.00232
 44 Cu    0.01005   -0.00390    0.00669
 45 Cu    0.01835    0.00715    0.00198
 46 Cu    0.00951    0.00683    0.00833
 47 Cu    0.00709    0.00882    0.00217
 48 H     0.10327   -0.02395    0.10110
 49 H    -0.41426    0.09883   -0.21173
 50 H     0.03536    0.03971    0.02639
 51 H    -0.02096    0.02598    0.00138
 52 H     0.00321   -0.00990    0.03408
 53 H     0.00679    0.02725    0.00457
 54 H     0.01229    0.02086    0.08169
 55 H    -0.01414   -0.01057   -0.02111
 56 H     0.01635    0.01287   -0.00763
 57 H     0.01092    0.00382    0.01772
 58 H    -0.01102   -0.00824   -0.00703
 59 H     0.00573   -0.00012   -0.00512
 60 H     0.01657    0.00981    0.00784
 61 H     0.02651    0.03269    0.00207
 62 H     0.00439   -0.00868   -0.00650
 63 H    -0.01994    0.01060    0.01510
 64 H    -0.00907    0.00318    0.01505
 65 H     0.01269   -0.00248    0.01265
 66 O     0.02535    0.11555   -0.01308
 67 O     0.00149    0.02943   -0.00598
 68 O    -0.01890   -0.03464    0.02461
 69 O     0.00608    0.01005    0.04241
 70 O    -0.01753    0.02484    0.00713
 71 O    -0.00308    0.00852    0.03027
 72 O    -0.00572    0.01331   -0.07957
 73 O    -0.00625    0.01258    0.01182

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H   O       H |  
 |   H|      HH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|            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     1.170895    1.458345   14.191678    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454924    3.675671   14.180146    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.762993    1.462592   14.200467    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.032185    3.674612   14.200056    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.340997    4.368827   16.371718    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.068523    2.167500   16.354176    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.745502    4.401182   16.261795    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.496586    2.162968   16.278438    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.739847    5.908574   14.189177    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.024543    8.123870   14.186108    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304302    5.880612   14.216833    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587823    8.133450   14.179576    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.602771    6.614630   16.270112    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312624    8.811776   16.288996    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.033364    6.603477   16.305230    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.310288    1.445476   14.190494    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595665    3.680418   14.174107    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.202374    4.404063   16.246788    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.645726    2.143957   16.287751    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165148    5.910237   14.182719    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457562    8.127474   14.172247    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.750959    8.843136   16.261059    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.460023    6.625584   16.287192    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.179512    8.833906   16.248631    ( 0.0000,  0.0000,  0.0000)
  48 H      0.331944    1.827690   19.724438    ( 0.0000,  0.0000,  0.0000)
  49 H      6.732594    3.011494   17.350072    ( 0.0000,  0.0000,  0.0000)
  50 H      6.627143    2.533288   20.054061    ( 0.0000,  0.0000,  0.0000)
  51 H      2.993941    4.630723   19.661784    ( 0.0000,  0.0000,  0.0000)
  52 H      4.164705    4.530805   18.583466    ( 0.0000,  0.0000,  0.0000)
  53 H      0.715449    3.941299   19.699216    ( 0.0000,  0.0000,  0.0000)
  54 H      1.337143    4.832028   18.540354    ( 0.0000,  0.0000,  0.0000)
  55 H      4.720879    1.494735   20.273165    ( 0.0000,  0.0000,  0.0000)
  56 H      4.614271    3.072948   20.298262    ( 0.0000,  0.0000,  0.0000)
  57 H      0.374215    6.145524   19.668336    ( 0.0000,  0.0000,  0.0000)
  58 H      7.378280    7.060757   18.572077    ( 0.0000,  0.0000,  0.0000)
  59 H      6.102483    6.816311   20.122788    ( 0.0000,  0.0000,  0.0000)
  60 H      3.011384    8.979993   19.650489    ( 0.0000,  0.0000,  0.0000)
  61 H      4.176517    8.890899   18.566957    ( 0.0000,  0.0000,  0.0000)
  62 H      0.818400    8.456477   19.697786    ( 0.0000,  0.0000,  0.0000)
  63 H      1.348785    9.372137   18.539899    ( 0.0000,  0.0000,  0.0000)
  64 H      4.661758    5.890191   20.075930    ( 0.0000,  0.0000,  0.0000)
  65 H      4.602951    7.614241   20.081574    ( 0.0000,  0.0000,  0.0000)
  66 O      7.541633    2.683973   19.617930    ( 0.0000,  0.0000,  0.0000)
  67 O      4.012995    4.590509   19.574917    ( 0.0000,  0.0000,  0.0000)
  68 O      1.366915    0.386561   19.543607    ( 0.0000,  0.0000,  0.0000)
  69 O      5.138187    2.308689   20.668638    ( 0.0000,  0.0000,  0.0000)
  70 O      7.514535    7.002107   19.569502    ( 0.0000,  0.0000,  0.0000)
  71 O      4.028063    8.878355   19.562459    ( 0.0000,  0.0000,  0.0000)
  72 O      1.306438    4.803197   19.545222    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109186    6.761386   20.462248    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:16:30  -4.78   +inf  -270.234372    3             
iter:   2  06:17:33  -6.13  -3.84  -270.234070    2             
iter:   3  06:18:37  -6.11  -3.96  -270.233843    2             
iter:   4  06:19:40  -5.53  -3.99  -270.233936    3             
iter:   5  06:20:44  -6.08  -4.09  -270.233737    2             
iter:   6  06:21:48  -6.43  -4.44  -270.233739    2             
iter:   7  06:22:51  -7.01  -4.50  -270.233700    2             
iter:   8  06:23:55  -7.41  -4.63  -270.233694    2             

Converged after 8 iterations.

Dipole moment: (41.750481, 1.710837, 0.063897) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.482345
Potential:     +456.262012
External:        +0.000000
XC:            -127.727344
Entropy (-ST):   -0.519051
Local:          +10.973509
--------------------------
Free energy:   -270.493219
Extrapolated:  -270.233694

Fermi level: -2.27372

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53204    0.23244
  0   296     -2.50098    0.22665
  0   297     -2.35738    0.17444
  0   298     -2.03196    0.02046

  1   295     -2.61069    0.24169
  1   296     -2.55584    0.23595
  1   297     -2.45087    0.21366
  1   298     -2.37968    0.18566



Forces in eV/Ang:
  0 Cu    0.00244   -0.00589    0.03226
  1 Cu   -0.00371   -0.00262    0.04815
  2 Cu    0.00325   -0.00182    0.03618
  3 Cu   -0.00037   -0.00229    0.02768
  4 Cu    0.01386   -0.01485   -0.05178
  5 Cu    0.01617    0.00259    0.01424
  6 Cu   -0.01646   -0.03343   -0.04959
  7 Cu    0.00265   -0.02645   -0.07116
  8 Cu   -0.00378    0.00017    0.01560
  9 Cu    0.00913   -0.01012   -0.00803
 10 Cu    0.01380   -0.00423    0.00541
 11 Cu    0.00294   -0.00143   -0.01853
 12 Cu   -0.00908    0.03613   -0.04903
 13 Cu    0.02779    0.02045    0.01094
 14 Cu   -0.00772   -0.00208   -0.01779
 15 Cu    0.00844    0.00045   -0.00750
 16 Cu   -0.00256    0.00385    0.04689
 17 Cu    0.00740   -0.00152    0.03748
 18 Cu    0.00615    0.00708    0.02995
 19 Cu   -0.01042    0.00056    0.03866
 20 Cu   -0.00375   -0.06552   -0.01665
 21 Cu    0.01462   -0.01429   -0.03692
 22 Cu   -0.01933    0.01178   -0.07630
 23 Cu    0.01007   -0.00586    0.00461
 24 Cu    0.01221    0.00027   -0.00253
 25 Cu    0.01099    0.00005   -0.00327
 26 Cu    0.01361   -0.00608   -0.00814
 27 Cu    0.01749    0.00898   -0.01024
 28 Cu    0.01594    0.00515   -0.01481
 29 Cu    0.00825    0.00822   -0.01254
 30 Cu   -0.00456    0.00042    0.04554
 31 Cu    0.00449   -0.00075    0.03770
 32 Cu    0.01536   -0.00905   -0.08847
 33 Cu    0.02061   -0.03178   -0.11245
 34 Cu    0.01169    0.00108    0.00648
 35 Cu    0.00698   -0.00374    0.00043
 36 Cu    0.00880    0.00820   -0.02243
 37 Cu    0.02734    0.00561    0.04628
 38 Cu   -0.00108    0.00409    0.04046
 39 Cu    0.00476    0.00550    0.04728
 40 Cu   -0.00505   -0.01781   -0.08108
 41 Cu    0.01938   -0.03049   -0.09003
 42 Cu    0.00841   -0.00871   -0.04379
 43 Cu    0.01302   -0.00537    0.00009
 44 Cu    0.00943   -0.00331    0.00773
 45 Cu    0.01526    0.00674   -0.00159
 46 Cu    0.00937    0.00600    0.00364
 47 Cu    0.00922    0.00561   -0.00015
 48 H     0.04964    0.05441    0.09015
 49 H    -0.41511    0.10079   -0.21282
 50 H     0.02507    0.03315    0.03741
 51 H    -0.00411    0.02475    0.00125
 52 H     0.00709   -0.00877    0.01218
 53 H     0.00543    0.02536    0.00248
 54 H     0.01179    0.02257    0.02211
 55 H    -0.00190    0.00938   -0.00833
 56 H     0.01546    0.01074   -0.00234
 57 H     0.00604    0.00963    0.01450
 58 H    -0.01069   -0.00707   -0.00630
 59 H     0.00498    0.00030   -0.00275
 60 H     0.01321    0.00666    0.00719
 61 H     0.02283    0.03152    0.01313
 62 H    -0.00732   -0.02534   -0.00328
 63 H    -0.02011    0.00788    0.02933
 64 H    -0.00615    0.00459    0.01417
 65 H     0.01157    0.00019    0.01361
 66 O     0.09101    0.03216   -0.00807
 67 O    -0.01795    0.02699    0.02020
 68 O    -0.00899   -0.00057    0.00721
 69 O    -0.00528   -0.00491    0.02124
 70 O    -0.01198    0.01300    0.00763
 71 O    -0.00000    0.00979    0.01560
 72 O    -0.00475    0.01672   -0.00772
 73 O    -0.00632    0.00654    0.01051

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H   O       H |  
 |   H|      HH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|            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     1.169839    1.458783   14.192792    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455054    3.675325   14.179787    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.762893    1.462471   14.200461    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.032330    3.674780   14.199395    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.340354    4.368607   16.370500    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.067591    2.168387   16.353116    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.744718    4.401153   16.261163    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.495449    2.163394   16.278307    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740208    5.908433   14.189350    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025034    8.124188   14.186257    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304821    5.881024   14.216336    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588323    8.133289   14.179284    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603239    6.615801   16.269781    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312670    8.813090   16.288614    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.033414    6.604553   16.304752    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.310567    1.445981   14.190893    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595564    3.680499   14.174043    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.201437    4.404396   16.246547    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.645642    2.144402   16.289594    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165670    5.909903   14.182867    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457688    8.127506   14.172968    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.750860    8.843695   16.261242    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.459882    6.626174   16.287708    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.179170    8.834881   16.248865    ( 0.0000,  0.0000,  0.0000)
  48 H      0.335346    1.829960   19.726717    ( 0.0000,  0.0000,  0.0000)
  49 H      6.730794    3.011338   17.350616    ( 0.0000,  0.0000,  0.0000)
  50 H      6.628288    2.535574   20.052947    ( 0.0000,  0.0000,  0.0000)
  51 H      2.993530    4.632691   19.661814    ( 0.0000,  0.0000,  0.0000)
  52 H      4.165106    4.530692   18.584510    ( 0.0000,  0.0000,  0.0000)
  53 H      0.716458    3.944874   19.699314    ( 0.0000,  0.0000,  0.0000)
  54 H      1.338610    4.835067   18.541294    ( 0.0000,  0.0000,  0.0000)
  55 H      4.720922    1.495015   20.271983    ( 0.0000,  0.0000,  0.0000)
  56 H      4.615776    3.073490   20.297684    ( 0.0000,  0.0000,  0.0000)
  57 H      0.374483    6.147645   19.669501    ( 0.0000,  0.0000,  0.0000)
  58 H      7.377467    7.060845   18.571923    ( 0.0000,  0.0000,  0.0000)
  59 H      6.102646    6.816712   20.122299    ( 0.0000,  0.0000,  0.0000)
  60 H      3.011917    8.981690   19.651099    ( 0.0000,  0.0000,  0.0000)
  61 H      4.177385    8.892803   18.567583    ( 0.0000,  0.0000,  0.0000)
  62 H      0.817123    8.456872   19.697569    ( 0.0000,  0.0000,  0.0000)
  63 H      1.347793    9.372944   18.540160    ( 0.0000,  0.0000,  0.0000)
  64 H      4.661368    5.890525   20.076722    ( 0.0000,  0.0000,  0.0000)
  65 H      4.603342    7.614166   20.082373    ( 0.0000,  0.0000,  0.0000)
  66 O      7.543917    2.687357   19.617719    ( 0.0000,  0.0000,  0.0000)
  67 O      4.012864    4.592134   19.575433    ( 0.0000,  0.0000,  0.0000)
  68 O      1.366112    0.386443   19.543837    ( 0.0000,  0.0000,  0.0000)
  69 O      5.138393    2.308685   20.669408    ( 0.0000,  0.0000,  0.0000)
  70 O      7.513379    7.003660   19.569731    ( 0.0000,  0.0000,  0.0000)
  71 O      4.028146    8.879367   19.563344    ( 0.0000,  0.0000,  0.0000)
  72 O      1.307242    4.806305   19.544219    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109284    6.761801   20.462819    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:28:59  -4.60   +inf  -270.237808    3             
iter:   2  06:30:03  -5.50  -3.63  -270.236586    3             
iter:   3  06:31:06  -6.11  -3.76  -270.236229    2             
iter:   4  06:32:10  -5.83  -3.93  -270.235972    3             
iter:   5  06:33:14  -6.18  -4.12  -270.235961    2             
iter:   6  06:34:17  -6.51  -4.38  -270.235956    3             
iter:   7  06:35:21  -6.46  -4.40  -270.235922    2             
iter:   8  06:36:25  -7.35  -4.61  -270.235922    2             
iter:   9  06:37:28  -7.25  -4.72  -270.235898    2             
iter:  10  06:38:32  -7.64  -4.79  -270.235901    2             

Converged after 10 iterations.

Dipole moment: (41.695206, 1.443587, 0.063038) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.510243
Potential:     +456.277159
External:        +0.000000
XC:            -127.716419
Entropy (-ST):   -0.519012
Local:          +10.973108
--------------------------
Free energy:   -270.495407
Extrapolated:  -270.235901

Fermi level: -2.27362

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53181    0.23242
  0   296     -2.50073    0.22661
  0   297     -2.35721    0.17440
  0   298     -2.03184    0.02046

  1   295     -2.61035    0.24167
  1   296     -2.55561    0.23593
  1   297     -2.45095    0.21371
  1   298     -2.37968    0.18570



Forces in eV/Ang:
  0 Cu    0.00268   -0.00493    0.03534
  1 Cu   -0.00358   -0.00248    0.05070
  2 Cu    0.00304   -0.00080    0.03927
  3 Cu   -0.00034   -0.00211    0.03083
  4 Cu    0.01344   -0.01581   -0.05311
  5 Cu    0.01476    0.00329    0.01777
  6 Cu   -0.01579   -0.03408   -0.05110
  7 Cu    0.00269   -0.02564   -0.07028
  8 Cu    0.00131   -0.00138    0.00775
  9 Cu    0.00759   -0.00844   -0.00734
 10 Cu    0.01253   -0.00334    0.00396
 11 Cu    0.00106   -0.00135   -0.01773
 12 Cu   -0.00840    0.04035   -0.04389
 13 Cu    0.02895    0.01847    0.01741
 14 Cu   -0.00667    0.00034   -0.01360
 15 Cu    0.01290    0.00126   -0.00442
 16 Cu   -0.00260    0.00304    0.04941
 17 Cu    0.00707   -0.00174    0.04019
 18 Cu    0.00645    0.00617    0.03273
 19 Cu   -0.01013    0.00032    0.04133
 20 Cu   -0.00390   -0.06492   -0.01722
 21 Cu    0.01436   -0.01418   -0.03784
 22 Cu   -0.01828    0.01112   -0.07640
 23 Cu    0.00833   -0.00414    0.00345
 24 Cu    0.00981    0.00041   -0.00458
 25 Cu    0.00978   -0.00107   -0.00102
 26 Cu    0.01261   -0.00395   -0.00819
 27 Cu    0.01386    0.00520   -0.00696
 28 Cu    0.01489    0.00353   -0.01054
 29 Cu    0.00868    0.00441   -0.00969
 30 Cu   -0.00460    0.00121    0.04833
 31 Cu    0.00436   -0.00059    0.04057
 32 Cu    0.01595   -0.00776   -0.08740
 33 Cu    0.02059   -0.03295   -0.11170
 34 Cu    0.00997   -0.00011    0.00394
 35 Cu    0.00836   -0.00364    0.00037
 36 Cu    0.01188    0.00843   -0.02234
 37 Cu    0.02382    0.00696    0.04538
 38 Cu   -0.00135    0.00326    0.04344
 39 Cu    0.00479    0.00540    0.05041
 40 Cu   -0.00338   -0.01776   -0.07939
 41 Cu    0.01883   -0.02982   -0.08696
 42 Cu    0.00880   -0.00906   -0.04278
 43 Cu    0.01327   -0.00430   -0.00151
 44 Cu    0.00940   -0.00282    0.00287
 45 Cu    0.01607    0.00782    0.00177
 46 Cu    0.01032    0.00406    0.00292
 47 Cu    0.01031    0.00324    0.00261
 48 H     0.01272    0.10962    0.07976
 49 H    -0.41623    0.10229   -0.21421
 50 H     0.04951    0.03491    0.03014
 51 H     0.00391    0.02395    0.00155
 52 H     0.00856   -0.00683    0.00057
 53 H    -0.00051    0.01512   -0.00008
 54 H     0.01084    0.02376   -0.04853
 55 H     0.00904    0.02519    0.00293
 56 H     0.01771    0.00439    0.00550
 57 H    -0.00156    0.01883    0.01027
 58 H    -0.00978   -0.00596    0.00081
 59 H    -0.00003    0.00109    0.00140
 60 H     0.00354    0.00363    0.00641
 61 H     0.01807    0.02998    0.02762
 62 H    -0.01226   -0.03146   -0.00149
 63 H    -0.02024    0.00684    0.03236
 64 H    -0.00440    0.00689    0.01288
 65 H     0.00763    0.00505    0.01293
 66 O     0.09158   -0.03677    0.01230
 67 O    -0.02452    0.02024    0.03070
 68 O    -0.00126    0.01490    0.00445
 69 O    -0.01313   -0.00938   -0.00233
 70 O    -0.00458   -0.00325   -0.00256
 71 O     0.01193    0.00710   -0.00669
 72 O    -0.00041    0.02619    0.07208
 73 O     0.00437   -0.00318    0.00782

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H   O       H |  
 |   H|      HH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|            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     1.168760    1.459231   14.193875    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455142    3.674974   14.179421    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.762715    1.462350   14.200420    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.032446    3.675000   14.198659    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.339629    4.368513   16.369154    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.066512    2.169376   16.351959    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.743798    4.401236   16.260458    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.494243    2.163920   16.278189    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740583    5.908338   14.189554    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025536    8.124566   14.186380    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305386    5.881466   14.215869    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588864    8.133178   14.178961    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603657    6.617054   16.269408    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312700    8.814558   16.288200    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.033485    6.605670   16.304203    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.310839    1.446533   14.191305    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595467    3.680609   14.174004    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.200407    4.404824   16.246208    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.645394    2.145012   16.291726    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166273    5.909558   14.183035    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457823    8.127567   14.173697    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.750713    8.844369   16.261479    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.459719    6.626799   16.288245    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.178811    8.835913   16.249162    ( 0.0000,  0.0000,  0.0000)
  48 H      0.338464    1.833808   19.729344    ( 0.0000,  0.0000,  0.0000)
  49 H      6.728831    3.011286   17.351294    ( 0.0000,  0.0000,  0.0000)
  50 H      6.629766    2.538039   20.051798    ( 0.0000,  0.0000,  0.0000)
  51 H      2.993368    4.634993   19.661873    ( 0.0000,  0.0000,  0.0000)
  52 H      4.165656    4.530606   18.585395    ( 0.0000,  0.0000,  0.0000)
  53 H      0.717614    3.948940   19.699328    ( 0.0000,  0.0000,  0.0000)
  54 H      1.340319    4.838734   18.541304    ( 0.0000,  0.0000,  0.0000)
  55 H      4.721195    1.495683   20.270764    ( 0.0000,  0.0000,  0.0000)
  56 H      4.617541    3.074090   20.297095    ( 0.0000,  0.0000,  0.0000)
  57 H      0.374704    6.150259   19.670781    ( 0.0000,  0.0000,  0.0000)
  58 H      7.376490    7.061002   18.571757    ( 0.0000,  0.0000,  0.0000)
  59 H      6.102778    6.817211   20.121807    ( 0.0000,  0.0000,  0.0000)
  60 H      3.012447    8.983526   19.651787    ( 0.0000,  0.0000,  0.0000)
  61 H      4.178335    8.895051   18.568552    ( 0.0000,  0.0000,  0.0000)
  62 H      0.815509    8.457060   19.697304    ( 0.0000,  0.0000,  0.0000)
  63 H      1.346607    9.373772   18.540752    ( 0.0000,  0.0000,  0.0000)
  64 H      4.660980    5.890954   20.077618    ( 0.0000,  0.0000,  0.0000)
  65 H      4.603768    7.614177   20.083343    ( 0.0000,  0.0000,  0.0000)
  66 O      7.547352    2.689966   19.617580    ( 0.0000,  0.0000,  0.0000)
  67 O      4.012474    4.593942   19.576360    ( 0.0000,  0.0000,  0.0000)
  68 O      1.365204    0.386827   19.543984    ( 0.0000,  0.0000,  0.0000)
  69 O      5.138491    2.308536   20.669872    ( 0.0000,  0.0000,  0.0000)
  70 O      7.512122    7.005275   19.569878    ( 0.0000,  0.0000,  0.0000)
  71 O      4.028350    8.880527   19.564030    ( 0.0000,  0.0000,  0.0000)
  72 O      1.308121    4.810010   19.544407    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109434    6.762166   20.463453    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:41:29  -4.66   +inf  -270.238812    3             
iter:   2  06:42:33  -5.97  -3.81  -270.238619    2             
iter:   3  06:43:37  -6.35  -3.89  -270.238464    2             
iter:   4  06:44:40  -5.86  -3.95  -270.238449    3             
iter:   5  06:45:44  -6.35  -4.12  -270.238409    2             
iter:   6  06:46:48  -6.71  -4.36  -270.238409    2             
iter:   7  06:47:51  -6.73  -4.47  -270.238365    2             
iter:   8  06:48:55  -7.34  -4.64  -270.238352    2             
iter:   9  06:49:59  -7.05  -4.78  -270.238357    2             
iter:  10  06:51:02  -8.55  -5.03  -270.238354    2             

Converged after 10 iterations.

Dipole moment: (41.620358, 1.154823, 0.063275) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.562163
Potential:     +456.322595
External:        +0.000000
XC:            -127.712312
Entropy (-ST):   -0.519018
Local:          +10.973036
--------------------------
Free energy:   -270.497863
Extrapolated:  -270.238354

Fermi level: -2.27353

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53166    0.23241
  0   296     -2.50043    0.22657
  0   297     -2.35702    0.17434
  0   298     -2.03169    0.02045

  1   295     -2.61006    0.24165
  1   296     -2.55547    0.23593
  1   297     -2.45082    0.21370
  1   298     -2.37960    0.18571



Forces in eV/Ang:
  0 Cu    0.00242   -0.00469    0.03513
  1 Cu   -0.00381   -0.00269    0.05031
  2 Cu    0.00325   -0.00067    0.03899
  3 Cu   -0.00031   -0.00233    0.03031
  4 Cu    0.01350   -0.01619   -0.05500
  5 Cu    0.01353    0.00347    0.01966
  6 Cu   -0.01540   -0.03435   -0.05243
  7 Cu    0.00301   -0.02523   -0.07037
  8 Cu    0.00544   -0.00293    0.00404
  9 Cu    0.00665   -0.00669   -0.00635
 10 Cu    0.01219   -0.00211    0.00448
 11 Cu   -0.00057   -0.00067   -0.01646
 12 Cu   -0.00814    0.04269   -0.04027
 13 Cu    0.03059    0.01540    0.02107
 14 Cu   -0.00466    0.00287   -0.01106
 15 Cu    0.01602   -0.00043   -0.00287
 16 Cu   -0.00257    0.00280    0.04902
 17 Cu    0.00728   -0.00145    0.03998
 18 Cu    0.00623    0.00589    0.03245
 19 Cu   -0.01028    0.00061    0.04108
 20 Cu   -0.00389   -0.06460   -0.01822
 21 Cu    0.01421   -0.01363   -0.03890
 22 Cu   -0.01742    0.01130   -0.07701
 23 Cu    0.00789   -0.00221    0.00241
 24 Cu    0.00795   -0.00017   -0.00493
 25 Cu    0.00804   -0.00199    0.00072
 26 Cu    0.01079   -0.00235   -0.00644
 27 Cu    0.01030    0.00378   -0.00603
 28 Cu    0.01454    0.00116   -0.00845
 29 Cu    0.00875    0.00283   -0.00937
 30 Cu   -0.00452    0.00139    0.04801
 31 Cu    0.00455   -0.00087    0.04009
 32 Cu    0.01595   -0.00731   -0.08741
 33 Cu    0.02038   -0.03361   -0.11214
 34 Cu    0.00817   -0.00141    0.00258
 35 Cu    0.00862   -0.00340    0.00044
 36 Cu    0.01497    0.00875   -0.01871
 37 Cu    0.02167    0.00565    0.04083
 38 Cu   -0.00115    0.00302    0.04309
 39 Cu    0.00472    0.00570    0.05024
 40 Cu   -0.00228   -0.01825   -0.07932
 41 Cu    0.01870   -0.02947   -0.08555
 42 Cu    0.00944   -0.00900   -0.04313
 43 Cu    0.01233   -0.00227   -0.00321
 44 Cu    0.00948   -0.00284    0.00044
 45 Cu    0.01597    0.00846    0.00215
 46 Cu    0.01139    0.00439    0.00214
 47 Cu    0.01135    0.00188    0.00437
 48 H     0.02775    0.07494    0.07964
 49 H    -0.41782    0.10535   -0.21642
 50 H     0.09037    0.03767    0.01437
 51 H    -0.00542    0.02324    0.00363
 52 H     0.00527   -0.00277    0.01216
 53 H    -0.00537    0.00263   -0.00060
 54 H     0.00784    0.02312   -0.04169
 55 H     0.00760    0.01890    0.00291
 56 H     0.01477    0.00188    0.01127
 57 H    -0.00365    0.01856    0.00629
 58 H    -0.00809   -0.00519    0.00608
 59 H    -0.00385    0.00120    0.00541
 60 H    -0.00336    0.00022    0.00334
 61 H     0.01506    0.02768    0.02345
 62 H    -0.00220   -0.01632   -0.00295
 63 H    -0.01970    0.00826    0.01985
 64 H    -0.00468    0.00655    0.01008
 65 H     0.00418    0.00792    0.01184
 66 O     0.01177    0.00012    0.02899
 67 O    -0.00493    0.01306    0.01096
 68 O    -0.00463   -0.00333    0.02104
 69 O    -0.00115    0.00962   -0.01079
 70 O    -0.00185   -0.00664   -0.00927
 71 O     0.01574    0.00581   -0.00462
 72 O     0.00412    0.03628    0.05531
 73 O     0.01220   -0.00519    0.00676

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H   O       H |  
 |   H|      HH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|            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     1.167722    1.459667   14.194876    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455166    3.674649   14.179067    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.762446    1.462249   14.200350    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.032506    3.675284   14.197878    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.338821    4.368593   16.367749    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.065304    2.170413   16.350761    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742773    4.401469   16.259732    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.493015    2.164517   16.278115    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740961    5.908322   14.189773    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026015    8.124997   14.186472    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305963    5.881923   14.215466    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589408    8.133144   14.178635    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603961    6.618369   16.269019    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312702    8.816140   16.287794    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.033572    6.606800   16.303600    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311072    1.447116   14.191720    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595372    3.680750   14.173999    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.199323    4.405346   16.245846    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.644934    2.145763   16.294077    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166933    5.909237   14.183201    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457963    8.127660   14.174396    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.750508    8.845164   16.261780    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.459541    6.627460   16.288798    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.178443    8.836976   16.249550    ( 0.0000,  0.0000,  0.0000)
  48 H      0.341603    1.838535   19.732369    ( 0.0000,  0.0000,  0.0000)
  49 H      6.726812    3.011434   17.352127    ( 0.0000,  0.0000,  0.0000)
  50 H      6.632281    2.540693   20.050352    ( 0.0000,  0.0000,  0.0000)
  51 H      2.993301    4.637603   19.661993    ( 0.0000,  0.0000,  0.0000)
  52 H      4.166308    4.530607   18.586322    ( 0.0000,  0.0000,  0.0000)
  53 H      0.718826    3.953241   19.699223    ( 0.0000,  0.0000,  0.0000)
  54 H      1.342215    4.843007   18.540551    ( 0.0000,  0.0000,  0.0000)
  55 H      4.721655    1.496619   20.269465    ( 0.0000,  0.0000,  0.0000)
  56 H      4.619542    3.074707   20.296558    ( 0.0000,  0.0000,  0.0000)
  57 H      0.374831    6.153360   19.672105    ( 0.0000,  0.0000,  0.0000)
  58 H      7.375368    7.061245   18.571656    ( 0.0000,  0.0000,  0.0000)
  59 H      6.102807    6.817816   20.121377    ( 0.0000,  0.0000,  0.0000)
  60 H      3.012860    8.985407   19.652508    ( 0.0000,  0.0000,  0.0000)
  61 H      4.179329    8.897612   18.569785    ( 0.0000,  0.0000,  0.0000)
  62 H      0.813754    8.457232   19.696949    ( 0.0000,  0.0000,  0.0000)
  63 H      1.345244    9.374610   18.541476    ( 0.0000,  0.0000,  0.0000)
  64 H      4.660586    5.891476   20.078568    ( 0.0000,  0.0000,  0.0000)
  65 H      4.604173    7.614323   20.084456    ( 0.0000,  0.0000,  0.0000)
  66 O      7.550531    2.692413   19.617783    ( 0.0000,  0.0000,  0.0000)
  67 O      4.012171    4.595829   19.577343    ( 0.0000,  0.0000,  0.0000)
  68 O      1.364108    0.387339   19.544357    ( 0.0000,  0.0000,  0.0000)
  69 O      5.138663    2.308564   20.669911    ( 0.0000,  0.0000,  0.0000)
  70 O      7.510810    7.006900   19.569824    ( 0.0000,  0.0000,  0.0000)
  71 O      4.028745    8.881804   19.564554    ( 0.0000,  0.0000,  0.0000)
  72 O      1.309130    4.814421   19.545472    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109761    6.762452   20.464135    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:53:02  -4.55   +inf  -270.241782    2             
iter:   2  06:54:05  -5.85  -3.76  -270.241186    2             
iter:   3  06:55:09  -5.95  -3.86  -270.241085    2             
iter:   4  06:56:12  -5.73  -3.90  -270.240913    2             
iter:   5  06:57:16  -6.26  -4.10  -270.240842    2             
iter:   6  06:58:20  -6.43  -4.30  -270.240836    2             
iter:   7  06:59:23  -6.60  -4.46  -270.240808    2             
iter:   8  07:00:27  -7.54  -4.60  -270.240813    2             

Converged after 8 iterations.

Dipole moment: (41.556984, 0.842807, 0.063104) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.454512
Potential:     +456.225849
External:        +0.000000
XC:            -127.732882
Entropy (-ST):   -0.519005
Local:          +10.980235
--------------------------
Free energy:   -270.500316
Extrapolated:  -270.240813

Fermi level: -2.27373

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53187    0.23242
  0   296     -2.50037    0.22652
  0   297     -2.35716    0.17432
  0   298     -2.03188    0.02044

  1   295     -2.61005    0.24163
  1   296     -2.55566    0.23593
  1   297     -2.45100    0.21370
  1   298     -2.37985    0.18573



Forces in eV/Ang:
  0 Cu    0.00283   -0.00603    0.03267
  1 Cu   -0.00364   -0.00200    0.04869
  2 Cu    0.00278   -0.00224    0.03664
  3 Cu   -0.00003   -0.00168    0.02831
  4 Cu    0.01426   -0.01536   -0.05503
  5 Cu    0.01202    0.00344    0.02436
  6 Cu   -0.01477   -0.03337   -0.05168
  7 Cu    0.00421   -0.02475   -0.06799
  8 Cu    0.00957   -0.00503    0.00140
  9 Cu    0.00535   -0.00646   -0.00510
 10 Cu    0.01174   -0.00095    0.00712
 11 Cu   -0.00123   -0.00154   -0.01459
 12 Cu   -0.00590    0.04290   -0.03493
 13 Cu    0.03379    0.01124    0.02393
 14 Cu   -0.00148    0.00262   -0.00805
 15 Cu    0.01966   -0.00304   -0.00261
 16 Cu   -0.00274    0.00439    0.04814
 17 Cu    0.00702   -0.00204    0.03823
 18 Cu    0.00657    0.00714    0.03113
 19 Cu   -0.00994   -0.00000    0.03933
 20 Cu   -0.00376   -0.06573   -0.01840
 21 Cu    0.01501   -0.01273   -0.03949
 22 Cu   -0.01741    0.01153   -0.07655
 23 Cu    0.00713   -0.00028   -0.00037
 24 Cu    0.00648    0.00034   -0.00462
 25 Cu    0.00657   -0.00361    0.00175
 26 Cu    0.00896    0.00045   -0.00342
 27 Cu    0.00666    0.00186   -0.00556
 28 Cu    0.01469   -0.00145   -0.00768
 29 Cu    0.00984    0.00162   -0.00853
 30 Cu   -0.00450    0.00007    0.04610
 31 Cu    0.00409   -0.00026    0.03860
 32 Cu    0.01522   -0.00678   -0.08438
 33 Cu    0.01916   -0.03304   -0.10979
 34 Cu    0.00721   -0.00274    0.00213
 35 Cu    0.00871   -0.00499    0.00076
 36 Cu    0.01717    0.00689   -0.01225
 37 Cu    0.02149    0.00286    0.03244
 38 Cu   -0.00131    0.00459    0.04174
 39 Cu    0.00462    0.00492    0.04816
 40 Cu   -0.00183   -0.01997   -0.07788
 41 Cu    0.01905   -0.03056   -0.08309
 42 Cu    0.01010   -0.00864   -0.04274
 43 Cu    0.00969    0.00019   -0.00573
 44 Cu    0.00799   -0.00103   -0.00092
 45 Cu    0.01579    0.00936    0.00086
 46 Cu    0.01156    0.00627    0.00055
 47 Cu    0.01245    0.00057    0.00291
 48 H     0.06121    0.01890    0.08708
 49 H    -0.41994    0.10789   -0.21872
 50 H     0.09431    0.03609    0.01564
 51 H    -0.01550    0.02530    0.00638
 52 H     0.00214    0.00093    0.02586
 53 H    -0.00386    0.00295    0.00145
 54 H     0.00598    0.02685    0.02280
 55 H     0.00231    0.00762   -0.00196
 56 H     0.00623    0.00894    0.01077
 57 H     0.00086    0.01145    0.00428
 58 H    -0.00885   -0.00405    0.00299
 59 H    -0.00302    0.00144    0.00684
 60 H    -0.00090   -0.00149    0.00032
 61 H     0.01599    0.02835    0.00486
 62 H     0.00675    0.00104   -0.00355
 63 H    -0.02042    0.01196    0.01099
 64 H    -0.00507    0.00424    0.00764
 65 H     0.00422    0.00753    0.01276
 66 O    -0.02683    0.06787    0.02344
 67 O     0.01413    0.00968   -0.01016
 68 O    -0.00850   -0.01973    0.03058
 69 O     0.02251    0.02432   -0.01119
 70 O    -0.00442    0.00098   -0.00632
 71 O     0.00482    0.00810    0.01329
 72 O     0.00041    0.03476   -0.02105
 73 O     0.00734    0.00431    0.00653

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       OO       |  
 |    |         H   H  O |  
 |   H|O   H   O       H |  
 |   H|      HH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|            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     1.166701    1.460093   14.195845    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455089    3.674327   14.178721    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.762035    1.462182   14.200289    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.032493    3.675648   14.197010    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.337879    4.368887   16.366252    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.063887    2.171522   16.349453    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.741586    4.401877   16.258983    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.491709    2.165198   16.278090    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741355    5.908427   14.189982    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026484    8.125539   14.186550    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306579    5.882409   14.215119    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589968    8.133245   14.178334    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.604094    6.619848   16.268598    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312673    8.817953   16.287377    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.033701    6.608032   16.302910    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311268    1.447769   14.192185    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595270    3.680906   14.174044    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.198104    4.405979   16.245571    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.644185    2.146690   16.296755    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167660    5.908959   14.183341    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458088    8.127836   14.175109    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.750207    8.846186   16.262167    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.459321    6.628261   16.289407    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.178044    8.838150   16.250052    ( 0.0000,  0.0000,  0.0000)
  48 H      0.345805    1.843460   19.736357    ( 0.0000,  0.0000,  0.0000)
  49 H      6.724601    3.011937   17.353218    ( 0.0000,  0.0000,  0.0000)
  50 H      6.636293    2.543743   20.048474    ( 0.0000,  0.0000,  0.0000)
  51 H      2.993134    4.640838   19.662245    ( 0.0000,  0.0000,  0.0000)
  52 H      4.167085    4.530766   18.587660    ( 0.0000,  0.0000,  0.0000)
  53 H      0.720233    3.958167   19.698987    ( 0.0000,  0.0000,  0.0000)
  54 H      1.344466    4.848443   18.540225    ( 0.0000,  0.0000,  0.0000)
  55 H      4.722241    1.497715   20.267810    ( 0.0000,  0.0000,  0.0000)
  56 H      4.621869    3.075549   20.295971    ( 0.0000,  0.0000,  0.0000)
  57 H      0.374946    6.157156   19.673563    ( 0.0000,  0.0000,  0.0000)
  58 H      7.373946    7.061636   18.571533    ( 0.0000,  0.0000,  0.0000)
  59 H      6.102728    6.818611   20.121005    ( 0.0000,  0.0000,  0.0000)
  60 H      3.013239    8.987444   19.653285    ( 0.0000,  0.0000,  0.0000)
  61 H      4.180509    8.900799   18.571059    ( 0.0000,  0.0000,  0.0000)
  62 H      0.811868    8.457659   19.696433    ( 0.0000,  0.0000,  0.0000)
  63 H      1.343543    9.375578   18.542268    ( 0.0000,  0.0000,  0.0000)
  64 H      4.660134    5.892109   20.079619    ( 0.0000,  0.0000,  0.0000)
  65 H      4.604600    7.614632   20.085850    ( 0.0000,  0.0000,  0.0000)
  66 O      7.552941    2.696237   19.618262    ( 0.0000,  0.0000,  0.0000)
  67 O      4.012334    4.597947   19.578047    ( 0.0000,  0.0000,  0.0000)
  68 O      1.362598    0.387642   19.545235    ( 0.0000,  0.0000,  0.0000)
  69 O      5.139385    2.309069   20.669494    ( 0.0000,  0.0000,  0.0000)
  70 O      7.509254    7.008855   19.569590    ( 0.0000,  0.0000,  0.0000)
  71 O      4.029187    8.883375   19.565309    ( 0.0000,  0.0000,  0.0000)
  72 O      1.310292    4.819962   19.546059    ( 0.0000,  0.0000,  0.0000)
  73 O      5.110211    6.762880   20.464938    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:04:41  -4.43   +inf  -270.244797    2             
iter:   2  07:05:44  -5.46  -3.67  -270.244370    2             
iter:   3  07:06:48  -6.29  -3.69  -270.243772    2             
iter:   4  07:07:52  -5.23  -3.92  -270.243764    2             
iter:   5  07:08:55  -6.24  -4.03  -270.243519    2             
iter:   6  07:09:59  -6.23  -4.29  -270.243455    2             
iter:   7  07:11:03  -6.29  -4.39  -270.243462    2             
iter:   8  07:12:06  -7.26  -4.53  -270.243441    2             
iter:   9  07:13:10  -7.50  -4.62  -270.243466    2             

Converged after 9 iterations.

Dipole moment: (41.523480, 0.466380, 0.061134) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.470479
Potential:     +456.253701
External:        +0.000000
XC:            -127.744634
Entropy (-ST):   -0.518980
Local:          +10.977437
--------------------------
Free energy:   -270.502956
Extrapolated:  -270.243466

Fermi level: -2.27434

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53244    0.23241
  0   296     -2.50073    0.22646
  0   297     -2.35772    0.17429
  0   298     -2.03253    0.02045

  1   295     -2.61040    0.24161
  1   296     -2.55612    0.23591
  1   297     -2.45184    0.21377
  1   298     -2.38046    0.18573



Forces in eV/Ang:
  0 Cu    0.00244   -0.00454    0.03854
  1 Cu   -0.00346   -0.00194    0.05264
  2 Cu    0.00296   -0.00050    0.04244
  3 Cu   -0.00056   -0.00144    0.03344
  4 Cu    0.01259   -0.01814   -0.05723
  5 Cu    0.01037    0.00393    0.02738
  6 Cu   -0.01319   -0.03588   -0.05408
  7 Cu    0.00338   -0.02388   -0.06701
  8 Cu    0.01289   -0.00556   -0.00561
  9 Cu    0.00508   -0.00404   -0.00414
 10 Cu    0.01194   -0.00038    0.00401
 11 Cu   -0.00347   -0.00136   -0.01022
 12 Cu   -0.00711    0.04826   -0.02603
 13 Cu    0.03558    0.01342    0.03165
 14 Cu    0.00270    0.00702   -0.00116
 15 Cu    0.02357    0.00087    0.00109
 16 Cu   -0.00231    0.00273    0.05045
 17 Cu    0.00718   -0.00235    0.04180
 18 Cu    0.00647    0.00582    0.03420
 19 Cu   -0.00998   -0.00022    0.04264
 20 Cu   -0.00391   -0.06328   -0.01884
 21 Cu    0.01419   -0.01213   -0.04139
 22 Cu   -0.01536    0.01066   -0.07766
 23 Cu    0.00570    0.00167    0.00105
 24 Cu    0.00306   -0.00021   -0.00511
 25 Cu    0.00444   -0.00356    0.00512
 26 Cu    0.00754    0.00118   -0.00385
 27 Cu    0.00301   -0.00488    0.00035
 28 Cu    0.01155   -0.00701   -0.00226
 29 Cu    0.00917   -0.00318   -0.00135
 30 Cu   -0.00429    0.00154    0.05064
 31 Cu    0.00443   -0.00014    0.04322
 32 Cu    0.01665   -0.00511   -0.08375
 33 Cu    0.01929   -0.03600   -0.11031
 34 Cu    0.00524   -0.00381   -0.00192
 35 Cu    0.00948   -0.00516    0.00125
 36 Cu    0.01959    0.01017   -0.00691
 37 Cu    0.01947    0.00514    0.03023
 38 Cu   -0.00163    0.00301    0.04530
 39 Cu    0.00449    0.00515    0.05275
 40 Cu    0.00079   -0.01800   -0.07633
 41 Cu    0.01752   -0.02779   -0.07994
 42 Cu    0.01036   -0.00891   -0.04260
 43 Cu    0.00924    0.00252   -0.00548
 44 Cu    0.00916   -0.00143   -0.00638
 45 Cu    0.01904    0.00568    0.00316
 46 Cu    0.01378    0.00170    0.00164
 47 Cu    0.01253   -0.00320    0.00573
 48 H     0.04952    0.02471    0.07942
 49 H    -0.42176    0.11218   -0.22155
 50 H     0.03686    0.02604    0.04647
 51 H    -0.00561    0.02251    0.00664
 52 H     0.00307    0.00358    0.01297
 53 H     0.00042    0.01077    0.00187
 54 H     0.00265    0.02693    0.05472
 55 H     0.00314    0.00989    0.00252
 56 H    -0.00810    0.02087    0.00848
 57 H     0.00513   -0.00092    0.00036
 58 H    -0.00887   -0.00387   -0.00441
 59 H     0.00182    0.00079    0.00738
 60 H     0.00512   -0.00538   -0.00302
 61 H     0.01462    0.02520   -0.00661
 62 H     0.00321   -0.00157    0.00301
 63 H    -0.01862    0.01515    0.01772
 64 H    -0.00271    0.00199    0.00370
 65 H     0.00509    0.00621    0.01281
 66 O     0.04999    0.06510   -0.01083
 67 O     0.00240    0.00705    0.00140
 68 O     0.00200   -0.00933    0.01780
 69 O     0.03004    0.01018   -0.00624
 70 O    -0.01002    0.01145   -0.00124
 71 O    -0.00931    0.00318    0.02292
 72 O    -0.00112    0.01382   -0.05761
 73 O    -0.00145    0.00822    0.00675

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H   O       H |  
 |   H|      HH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    H       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     1.165777    1.460494   14.196615    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454874    3.674073   14.178414    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.761453    1.462169   14.200157    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.032332    3.676112   14.196156    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.336740    4.369578   16.364882    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.062256    2.172764   16.348201    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.740304    4.402592   16.258388    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.490409    2.166067   16.278221    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741722    5.908726   14.190218    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026846    8.126197   14.186602    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307178    5.882929   14.214927    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590500    8.133524   14.178051    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603923    6.621356   16.268301    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312517    8.819898   16.287085    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.033849    6.609262   16.302312    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311368    1.448481   14.192622    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595170    3.681076   14.174168    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.196771    4.406814   16.245550    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.643026    2.147880   16.299776    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168440    5.908792   14.183464    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458215    8.128097   14.175704    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.749862    8.847375   16.262717    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.459088    6.629105   16.290120    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.177600    8.839356   16.250757    ( 0.0000,  0.0000,  0.0000)
  48 H      0.350972    1.848641   19.741357    ( 0.0000,  0.0000,  0.0000)
  49 H      6.722328    3.013054   17.354636    ( 0.0000,  0.0000,  0.0000)
  50 H      6.640696    2.546916   20.046869    ( 0.0000,  0.0000,  0.0000)
  51 H      2.993104    4.644709   19.662655    ( 0.0000,  0.0000,  0.0000)
  52 H      4.168047    4.531166   18.589153    ( 0.0000,  0.0000,  0.0000)
  53 H      0.721931    3.963883   19.698568    ( 0.0000,  0.0000,  0.0000)
  54 H      1.347037    4.855219   18.541191    ( 0.0000,  0.0000,  0.0000)
  55 H      4.722974    1.499068   20.265813    ( 0.0000,  0.0000,  0.0000)
  56 H      4.624277    3.076951   20.295226    ( 0.0000,  0.0000,  0.0000)
  57 H      0.375121    6.161440   19.675065    ( 0.0000,  0.0000,  0.0000)
  58 H      7.372159    7.062206   18.571184    ( 0.0000,  0.0000,  0.0000)
  59 H      6.102621    6.819619   20.120724    ( 0.0000,  0.0000,  0.0000)
  60 H      3.013726    8.989496   19.654054    ( 0.0000,  0.0000,  0.0000)
  61 H      4.181892    8.904658   18.572089    ( 0.0000,  0.0000,  0.0000)
  62 H      0.809773    8.458183   19.695878    ( 0.0000,  0.0000,  0.0000)
  63 H      1.341506    9.376716   18.543340    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659662    5.892823   20.080682    ( 0.0000,  0.0000,  0.0000)
  65 H      4.605077    7.615113   20.087562    ( 0.0000,  0.0000,  0.0000)
  66 O      7.556305    2.701449   19.618231    ( 0.0000,  0.0000,  0.0000)
  67 O      4.012787    4.600293   19.578686    ( 0.0000,  0.0000,  0.0000)
  68 O      1.360859    0.387863   19.546439    ( 0.0000,  0.0000,  0.0000)
  69 O      5.140909    2.309765   20.668646    ( 0.0000,  0.0000,  0.0000)
  70 O      7.507281    7.011437   19.569248    ( 0.0000,  0.0000,  0.0000)
  71 O      4.029356    8.885150   19.566567    ( 0.0000,  0.0000,  0.0000)
  72 O      1.311580    4.826250   19.545221    ( 0.0000,  0.0000,  0.0000)
  73 O      5.110586    6.763576   20.465889    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:17:18  -4.23   +inf  -270.252060    3             
iter:   2  07:18:21  -4.71  -3.31  -270.250493    2             
iter:   3  07:19:25  -5.56  -3.39  -270.246627    2             
iter:   4  07:20:29  -4.96  -3.86  -270.246777    2             
iter:   5  07:21:32  -6.11  -3.99  -270.246390    2             
iter:   6  07:22:36  -5.94  -4.10  -270.246218    2             
iter:   7  07:23:40  -6.45  -4.43  -270.246186    2             
iter:   8  07:24:43  -7.19  -4.55  -270.246192    2             
iter:   9  07:25:47  -7.34  -4.64  -270.246190    2             
iter:  10  07:26:51  -7.30  -4.80  -270.246180    2             
iter:  11  07:27:54  -7.26  -4.88  -270.246193    2             
iter:  12  07:28:58  -8.75  -5.02  -270.246186    2             

Converged after 12 iterations.

Dipole moment: (41.490670, 0.043709, 0.062569) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.404196
Potential:     +456.206645
External:        +0.000000
XC:            -127.756164
Entropy (-ST):   -0.518993
Local:          +10.967027
--------------------------
Free energy:   -270.505682
Extrapolated:  -270.246186

Fermi level: -2.27391

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53206    0.23241
  0   296     -2.50015    0.22643
  0   297     -2.35732    0.17430
  0   298     -2.03209    0.02045

  1   295     -2.60969    0.24159
  1   296     -2.55561    0.23590
  1   297     -2.45129    0.21373
  1   298     -2.37992    0.18567



Forces in eV/Ang:
  0 Cu    0.00245   -0.00500    0.03608
  1 Cu   -0.00366   -0.00221    0.05024
  2 Cu    0.00303   -0.00109    0.03992
  3 Cu   -0.00031   -0.00174    0.03074
  4 Cu    0.01273   -0.01795   -0.05980
  5 Cu    0.00932    0.00350    0.02767
  6 Cu   -0.01292   -0.03558   -0.05561
  7 Cu    0.00388   -0.02366   -0.06773
  8 Cu    0.01357   -0.00540   -0.00448
  9 Cu    0.00470   -0.00188   -0.00286
 10 Cu    0.01287    0.00118    0.00402
 11 Cu   -0.00472   -0.00119   -0.01005
 12 Cu   -0.00593    0.04757   -0.02285
 13 Cu    0.03711    0.01315    0.03384
 14 Cu    0.00184    0.00889   -0.00217
 15 Cu    0.02258    0.00065   -0.00137
 16 Cu   -0.00242    0.00315    0.04840
 17 Cu    0.00725   -0.00200    0.03982
 18 Cu    0.00636    0.00612    0.03204
 19 Cu   -0.01011    0.00013    0.04071
 20 Cu   -0.00386   -0.06334   -0.01994
 21 Cu    0.01448   -0.01083   -0.04286
 22 Cu   -0.01503    0.01134   -0.07825
 23 Cu    0.00510    0.00294   -0.00169
 24 Cu    0.00198   -0.00066   -0.00625
 25 Cu    0.00334   -0.00361    0.00275
 26 Cu    0.00592    0.00167   -0.00313
 27 Cu    0.00533   -0.00588   -0.00083
 28 Cu    0.01180   -0.01011   -0.00415
 29 Cu    0.00648   -0.00308   -0.00307
 30 Cu   -0.00436    0.00110    0.04840
 31 Cu    0.00438   -0.00039    0.04070
 32 Cu    0.01598   -0.00494   -0.08445
 33 Cu    0.01855   -0.03601   -0.11134
 34 Cu    0.00416   -0.00437   -0.00419
 35 Cu    0.00933   -0.00502    0.00029
 36 Cu    0.02345    0.01174   -0.01148
 37 Cu    0.02189    0.00409    0.02002
 38 Cu   -0.00143    0.00343    0.04303
 39 Cu    0.00453    0.00538    0.05057
 40 Cu    0.00133   -0.01858   -0.07714
 41 Cu    0.01786   -0.02767   -0.08004
 42 Cu    0.01136   -0.00848   -0.04363
 43 Cu    0.00661    0.00513   -0.00624
 44 Cu    0.00846   -0.00141   -0.00730
 45 Cu    0.01774    0.00461   -0.00097
 46 Cu    0.01239    0.00188   -0.00102
 47 Cu    0.01304   -0.00341    0.00271
 48 H     0.01803    0.06532    0.05982
 49 H    -0.42218    0.11469   -0.22504
 50 H    -0.00183    0.02618    0.06504
 51 H     0.01020    0.01755    0.00436
 52 H     0.00480    0.00558   -0.00966
 53 H     0.00236    0.01570   -0.00135
 54 H    -0.00034    0.02424   -0.00870
 55 H     0.00724    0.01496    0.01069
 56 H    -0.00944    0.01692    0.01411
 57 H     0.00281   -0.00552   -0.00597
 58 H    -0.00728   -0.00343   -0.01002
 59 H     0.00588    0.00051    0.00846
 60 H    -0.00137   -0.00878   -0.00469
 61 H     0.00789    0.01927    0.00989
 62 H    -0.00397   -0.01021    0.01220
 63 H    -0.01533    0.01833    0.02599
 64 H     0.00167    0.00317    0.00066
 65 H     0.00367    0.00692    0.01089
 66 O     0.11314    0.00815   -0.00929
 67 O    -0.01625    0.00767    0.02600
 68 O     0.01446    0.00910    0.00375
 69 O     0.02455    0.01123   -0.01467
 70 O    -0.00447    0.00703    0.00633
 71 O    -0.00100    0.00298   -0.00085
 72 O    -0.00328   -0.00296    0.02666
 73 O    -0.00841    0.00217    0.00794

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H   O       H |  
 |   H|      HH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    H       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     1.164983    1.460870   14.197197    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454484    3.673964   14.178197    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.760698    1.462258   14.199941    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.031959    3.676696   14.195335    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335401    4.370719   16.363776    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.060416    2.174138   16.347082    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.738892    4.403702   16.257963    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.489096    2.167136   16.278466    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.742026    5.909281   14.190420    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027044    8.126967   14.186598    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307711    5.883486   14.214858    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590941    8.134018   14.177811    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603457    6.622863   16.268134    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312215    8.821889   16.286894    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.033928    6.610482   16.301794    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311328    1.449243   14.192973    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595064    3.681263   14.174358    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195411    4.407909   16.245718    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.641454    2.149342   16.302923    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169188    5.908826   14.183560    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458319    8.128453   14.176137    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.749424    8.848712   16.263349    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.458790    6.629986   16.290894    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.177109    8.840584   16.251612    ( 0.0000,  0.0000,  0.0000)
  48 H      0.356314    1.855089   19.747013    ( 0.0000,  0.0000,  0.0000)
  49 H      6.720142    3.015074   17.356395    ( 0.0000,  0.0000,  0.0000)
  50 H      6.644429    2.550076   20.046171    ( 0.0000,  0.0000,  0.0000)
  51 H      2.993698    4.649106   19.663179    ( 0.0000,  0.0000,  0.0000)
  52 H      4.169288    4.531892   18.590152    ( 0.0000,  0.0000,  0.0000)
  53 H      0.723964    3.970457   19.697805    ( 0.0000,  0.0000,  0.0000)
  54 H      1.349861    4.863384   18.541876    ( 0.0000,  0.0000,  0.0000)
  55 H      4.723940    1.500857   20.263633    ( 0.0000,  0.0000,  0.0000)
  56 H      4.626786    3.078888   20.294423    ( 0.0000,  0.0000,  0.0000)
  57 H      0.375260    6.166076   19.676403    ( 0.0000,  0.0000,  0.0000)
  58 H      7.369993    7.062978   18.570398    ( 0.0000,  0.0000,  0.0000)
  59 H      6.102572    6.820866   20.120598    ( 0.0000,  0.0000,  0.0000)
  60 H      3.014177    8.991373   19.654769    ( 0.0000,  0.0000,  0.0000)
  61 H      4.183338    8.909114   18.573277    ( 0.0000,  0.0000,  0.0000)
  62 H      0.807288    8.458400   19.695540    ( 0.0000,  0.0000,  0.0000)
  63 H      1.339208    9.378067   18.545016    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659284    5.893673   20.081654    ( 0.0000,  0.0000,  0.0000)
  65 H      4.605571    7.615830   20.089560    ( 0.0000,  0.0000,  0.0000)
  66 O      7.562594    2.706425   19.617652    ( 0.0000,  0.0000,  0.0000)
  67 O      4.013070    4.602927   19.579922    ( 0.0000,  0.0000,  0.0000)
  68 O      1.359247    0.388385   19.547659    ( 0.0000,  0.0000,  0.0000)
  69 O      5.143198    2.310696   20.667052    ( 0.0000,  0.0000,  0.0000)
  70 O      7.504995    7.014578   19.568968    ( 0.0000,  0.0000,  0.0000)
  71 O      4.029446    8.887120   19.567735    ( 0.0000,  0.0000,  0.0000)
  72 O      1.312911    4.832785   19.545133    ( 0.0000,  0.0000,  0.0000)
  73 O      5.110666    6.764417   20.467047    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:30:39  -4.27   +inf  -270.249804    3             
iter:   2  07:31:43  -5.43  -3.63  -270.249698    2             
iter:   3  07:32:46  -6.21  -3.70  -270.249247    2             
iter:   4  07:33:50  -5.31  -3.84  -270.249351    3             
iter:   5  07:34:54  -6.27  -3.99  -270.249137    3             
iter:   6  07:35:57  -6.24  -4.14  -270.249053    2             
iter:   7  07:37:01  -6.31  -4.41  -270.248999    2             
iter:   8  07:38:04  -7.26  -4.52  -270.248979    2             
iter:   9  07:39:08  -6.49  -4.55  -270.249016    2             
iter:  10  07:40:12  -7.84  -4.77  -270.248987    2             

Converged after 10 iterations.

Dipole moment: (41.402220, -0.402668, 0.064419) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.452060
Potential:     +456.234874
External:        +0.000000
XC:            -127.739151
Entropy (-ST):   -0.519026
Local:          +10.966863
--------------------------
Free energy:   -270.508500
Extrapolated:  -270.248987

Fermi level: -2.27266

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53089    0.23243
  0   296     -2.49882    0.22641
  0   297     -2.35616    0.17435
  0   298     -2.03081    0.02044

  1   295     -2.60814    0.24157
  1   296     -2.55426    0.23588
  1   297     -2.45006    0.21374
  1   298     -2.37853    0.18561



Forces in eV/Ang:
  0 Cu    0.00228   -0.00500    0.03582
  1 Cu   -0.00373   -0.00229    0.04977
  2 Cu    0.00300   -0.00125    0.03962
  3 Cu   -0.00032   -0.00183    0.03030
  4 Cu    0.01228   -0.01802   -0.06169
  5 Cu    0.00814    0.00354    0.02789
  6 Cu   -0.01238   -0.03555   -0.05664
  7 Cu    0.00410   -0.02297   -0.06797
  8 Cu    0.01359   -0.00491   -0.00202
  9 Cu    0.00529    0.00055   -0.00088
 10 Cu    0.01468    0.00292    0.00507
 11 Cu   -0.00522   -0.00131   -0.00745
 12 Cu   -0.00396    0.04509   -0.02068
 13 Cu    0.04007    0.01269    0.03502
 14 Cu    0.00332    0.00858   -0.00240
 15 Cu    0.02210    0.00002   -0.00339
 16 Cu   -0.00235    0.00324    0.04777
 17 Cu    0.00741   -0.00180    0.03931
 18 Cu    0.00625    0.00606    0.03157
 19 Cu   -0.01007    0.00025    0.04020
 20 Cu   -0.00375   -0.06302   -0.02043
 21 Cu    0.01465   -0.00978   -0.04391
 22 Cu   -0.01452    0.01154   -0.07833
 23 Cu    0.00431    0.00258   -0.00303
 24 Cu    0.00147   -0.00159   -0.00584
 25 Cu    0.00175   -0.00398    0.00149
 26 Cu    0.00394    0.00117   -0.00110
 27 Cu    0.00741   -0.00742   -0.00289
 28 Cu    0.01182   -0.01400   -0.00614
 29 Cu    0.00401   -0.00282   -0.00429
 30 Cu   -0.00418    0.00104    0.04801
 31 Cu    0.00448   -0.00055    0.04023
 32 Cu    0.01559   -0.00428   -0.08481
 33 Cu    0.01792   -0.03637   -0.11194
 34 Cu    0.00338   -0.00477   -0.00510
 35 Cu    0.00873   -0.00483    0.00099
 36 Cu    0.02610    0.01098   -0.01257
 37 Cu    0.02647    0.00169    0.00957
 38 Cu   -0.00139    0.00349    0.04249
 39 Cu    0.00433    0.00554    0.05002
 40 Cu    0.00186   -0.01866   -0.07750
 41 Cu    0.01779   -0.02713   -0.07992
 42 Cu    0.01216   -0.00845   -0.04405
 43 Cu    0.00321    0.00694   -0.00559
 44 Cu    0.00720   -0.00139   -0.00704
 45 Cu    0.01714    0.00241   -0.00445
 46 Cu    0.01157    0.00279   -0.00540
 47 Cu    0.01342   -0.00361   -0.00132
 48 H     0.04592    0.03224    0.05615
 49 H    -0.42264    0.11708   -0.22836
 50 H     0.06447    0.04758    0.02849
 51 H     0.00009    0.01670    0.00494
 52 H     0.00011    0.00989    0.00911
 53 H    -0.00194    0.00331   -0.00215
 54 H    -0.00171    0.02498   -0.03277
 55 H     0.01027    0.01280    0.01242
 56 H    -0.00207    0.00768    0.02163
 57 H    -0.00276   -0.00107   -0.00969
 58 H    -0.00665   -0.00158    0.00010
 59 H     0.00325    0.00192    0.01115
 60 H    -0.01259   -0.00926   -0.00577
 61 H     0.00325    0.01675    0.02016
 62 H     0.00309    0.00546    0.01551
 63 H    -0.01489    0.02486    0.01587
 64 H     0.00263    0.00519   -0.00051
 65 H     0.00050    0.00856    0.00818
 66 O     0.00130    0.02491    0.03878
 67 O     0.00394    0.00234   -0.00066
 68 O     0.01177   -0.00996    0.01348
 69 O     0.02404    0.02957   -0.02291
 70 O     0.00355   -0.00420   -0.00341
 71 O     0.00816    0.00473   -0.01354
 72 O     0.00623    0.00672    0.04989
 73 O    -0.00304   -0.00029    0.00649

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H   O       H |  
 |   H|      HH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    H       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     1.164349    1.461230   14.197649    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453891    3.674122   14.178170    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.759798    1.462529   14.199658    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.031298    3.677421   14.194652    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.333880    4.372325   16.363107    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.058423    2.175643   16.346174    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737375    4.405261   16.257754    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.487762    2.168402   16.278786    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.742209    5.910131   14.190546    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027009    8.127829   14.186543    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308085    5.884075   14.214904    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591188    8.134744   14.177697    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.602693    6.624308   16.268077    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.311727    8.823778   16.286769    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.033816    6.611686   16.301360    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311090    1.450045   14.193192    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594923    3.681479   14.174650    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.194109    4.409272   16.246110    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.639526    2.151052   16.305891    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169758    5.909166   14.183660    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458345    8.128911   14.176382    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.748854    8.850131   16.263969    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.458370    6.630922   16.291605    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.176564    8.841828   16.252514    ( 0.0000,  0.0000,  0.0000)
  48 H      0.362800    1.861595   19.753354    ( 0.0000,  0.0000,  0.0000)
  49 H      6.718238    3.018429   17.358524    ( 0.0000,  0.0000,  0.0000)
  50 H      6.649620    2.553732   20.045398    ( 0.0000,  0.0000,  0.0000)
  51 H      2.994739    4.654025   19.663856    ( 0.0000,  0.0000,  0.0000)
  52 H      4.170724    4.533160   18.591163    ( 0.0000,  0.0000,  0.0000)
  53 H      0.726221    3.977430   19.696542    ( 0.0000,  0.0000,  0.0000)
  54 H      1.352904    4.873150   18.541415    ( 0.0000,  0.0000,  0.0000)
  55 H      4.725215    1.503089   20.261295    ( 0.0000,  0.0000,  0.0000)
  56 H      4.629723    3.081177   20.293786    ( 0.0000,  0.0000,  0.0000)
  57 H      0.375107    6.171156   19.677357    ( 0.0000,  0.0000,  0.0000)
  58 H      7.367391    7.064031   18.569407    ( 0.0000,  0.0000,  0.0000)
  59 H      6.102485    6.822444   20.120780    ( 0.0000,  0.0000,  0.0000)
  60 H      3.014211    8.992901   19.655380    ( 0.0000,  0.0000,  0.0000)
  61 H      4.184715    8.914199   18.575003    ( 0.0000,  0.0000,  0.0000)
  62 H      0.804662    8.458605   19.695595    ( 0.0000,  0.0000,  0.0000)
  63 H      1.336660    9.379811   18.547139    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659040    5.894773   20.082447    ( 0.0000,  0.0000,  0.0000)
  65 H      4.605979    7.616922   20.091774    ( 0.0000,  0.0000,  0.0000)
  66 O      7.568533    2.711498   19.618091    ( 0.0000,  0.0000,  0.0000)
  67 O      4.013864    4.605723   19.580928    ( 0.0000,  0.0000,  0.0000)
  68 O      1.357778    0.388413   19.549285    ( 0.0000,  0.0000,  0.0000)
  69 O      5.146448    2.312547   20.664230    ( 0.0000,  0.0000,  0.0000)
  70 O      7.502627    7.017932   19.568403    ( 0.0000,  0.0000,  0.0000)
  71 O      4.029787    8.889337   19.568324    ( 0.0000,  0.0000,  0.0000)
  72 O      1.314535    4.839725   19.546761    ( 0.0000,  0.0000,  0.0000)
  73 O      5.110542    6.765354   20.468408    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:42:20  -4.17   +inf  -270.252372    2             
iter:   2  07:43:24  -5.57  -3.75  -270.252163    2             
iter:   3  07:44:28  -5.58  -3.81  -270.252293    2             
iter:   4  07:45:31  -5.52  -3.75  -270.252188    2             
iter:   5  07:46:35  -5.99  -3.97  -270.251830    2             
iter:   6  07:47:39  -6.13  -4.21  -270.251784    2             
iter:   7  07:48:42  -6.53  -4.39  -270.251762    2             
iter:   8  07:49:46  -7.10  -4.55  -270.251764    2             
iter:   9  07:50:49  -7.14  -4.71  -270.251763    2             
iter:  10  07:51:53  -7.19  -4.81  -270.251760    2             
iter:  11  07:52:57  -7.80  -4.88  -270.251775    2             

Converged after 11 iterations.

Dipole moment: (41.334675, -0.885930, 0.063731) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.568091
Potential:     +456.326043
External:        +0.000000
XC:            -127.713520
Entropy (-ST):   -0.519007
Local:          +10.963296
--------------------------
Free energy:   -270.511279
Extrapolated:  -270.251775

Fermi level: -2.27243

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53076    0.23244
  0   296     -2.49854    0.22640
  0   297     -2.35603    0.17441
  0   298     -2.03068    0.02046

  1   295     -2.60760    0.24154
  1   296     -2.55393    0.23587
  1   297     -2.45007    0.21381
  1   298     -2.37820    0.18556



Forces in eV/Ang:
  0 Cu    0.00245   -0.00530    0.03812
  1 Cu   -0.00360   -0.00186    0.05118
  2 Cu    0.00302   -0.00129    0.04226
  3 Cu   -0.00039   -0.00124    0.03223
  4 Cu    0.01107   -0.01788   -0.06176
  5 Cu    0.00652    0.00308    0.03041
  6 Cu   -0.01092   -0.03545   -0.05522
  7 Cu    0.00437   -0.02271   -0.06599
  8 Cu    0.01069   -0.00337    0.00128
  9 Cu    0.00468    0.00285    0.00121
 10 Cu    0.01626    0.00361    0.00710
 11 Cu   -0.00343   -0.00172   -0.00284
 12 Cu   -0.00375    0.04188   -0.01500
 13 Cu    0.04347    0.01269    0.04071
 14 Cu    0.00710    0.00709    0.00068
 15 Cu    0.02030   -0.00072   -0.00254
 16 Cu   -0.00228    0.00337    0.04915
 17 Cu    0.00737   -0.00250    0.04136
 18 Cu    0.00643    0.00629    0.03292
 19 Cu   -0.01019   -0.00026    0.04195
 20 Cu   -0.00360   -0.06252   -0.01852
 21 Cu    0.01493   -0.00819   -0.04367
 22 Cu   -0.01358    0.01144   -0.07605
 23 Cu    0.00264    0.00204   -0.00287
 24 Cu    0.00144   -0.00219   -0.00404
 25 Cu    0.00114   -0.00383    0.00063
 26 Cu    0.00314    0.00046    0.00068
 27 Cu    0.00910   -0.00725   -0.00080
 28 Cu    0.01128   -0.01503   -0.00230
 29 Cu    0.00146   -0.00098    0.00015
 30 Cu   -0.00435    0.00102    0.05030
 31 Cu    0.00439    0.00011    0.04250
 32 Cu    0.01552   -0.00324   -0.08160
 33 Cu    0.01655   -0.03653   -0.10927
 34 Cu    0.00458   -0.00397   -0.00326
 35 Cu    0.00808   -0.00521    0.00330
 36 Cu    0.02572    0.00967   -0.01062
 37 Cu    0.02913   -0.00059    0.00295
 38 Cu   -0.00164    0.00365    0.04450
 39 Cu    0.00447    0.00513    0.05226
 40 Cu    0.00260   -0.01854   -0.07465
 41 Cu    0.01709   -0.02652   -0.07754
 42 Cu    0.01208   -0.00774   -0.04219
 43 Cu    0.00018    0.00776   -0.00461
 44 Cu    0.00535   -0.00143   -0.00539
 45 Cu    0.01803    0.00024   -0.00466
 46 Cu    0.01176    0.00506   -0.00609
 47 Cu    0.01182   -0.00213   -0.00187
 48 H     0.05064    0.02375    0.04662
 49 H    -0.42041    0.11653   -0.23354
 50 H     0.07230    0.05570    0.01960
 51 H    -0.00652    0.01244    0.00508
 52 H    -0.00314    0.01308    0.01675
 53 H    -0.01123   -0.01681    0.00451
 54 H    -0.00649    0.01839    0.04587
 55 H     0.01715    0.02045    0.01899
 56 H    -0.00843    0.01545    0.01889
 57 H    -0.00388   -0.00647   -0.00994
 58 H    -0.00506    0.00019    0.01020
 59 H    -0.00341    0.00216    0.01504
 60 H    -0.00401   -0.01059   -0.00985
 61 H     0.00496    0.01251   -0.00930
 62 H     0.00640    0.01345    0.01859
 63 H    -0.01366    0.02902    0.00792
 64 H     0.00141    0.00333   -0.00327
 65 H    -0.00009    0.00562    0.00438
 66 O     0.00319    0.02543    0.05212
 67 O     0.01388    0.00583   -0.01390
 68 O     0.01624   -0.01013    0.01751
 69 O     0.02444    0.01049   -0.01851
 70 O     0.00431   -0.00607   -0.01065
 71 O    -0.00872    0.01095    0.02005
 72 O     0.01833    0.02049   -0.04812
 73 O     0.00682    0.00666    0.00482

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       OO       |  
 |    |         H   H  O |  
 |   H|O   H   O       H |  
 |   H|      HH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    H       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     1.163785    1.461626   14.198100    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453049    3.674674   14.178448    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.758815    1.463024   14.199389    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.030378    3.678285   14.194315    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.332163    4.374322   16.363197    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.056404    2.177270   16.345741    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735907    4.407241   16.257928    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.486358    2.169828   16.279223    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.742176    5.911281   14.190607    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026698    8.128748   14.186510    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308229    5.884704   14.215055    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591172    8.135687   14.177804    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601655    6.625673   16.268239    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.311006    8.825479   16.286872    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.033366    6.612927   16.301222    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.310680    1.450910   14.193332    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594711    3.681708   14.175145    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.192876    4.410856   16.246850    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.637299    2.152952   16.308433    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169986    5.909879   14.183821    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458207    8.129462   14.176487    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.748179    8.851526   16.264572    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457817    6.631984   16.292234    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.175892    8.843141   16.253445    ( 0.0000,  0.0000,  0.0000)
  48 H      0.370652    1.867451   19.759988    ( 0.0000,  0.0000,  0.0000)
  49 H      6.716803    3.023437   17.360861    ( 0.0000,  0.0000,  0.0000)
  50 H      6.656754    2.557997   20.044265    ( 0.0000,  0.0000,  0.0000)
  51 H      2.996054    4.659234   19.664701    ( 0.0000,  0.0000,  0.0000)
  52 H      4.172269    4.535172   18.592456    ( 0.0000,  0.0000,  0.0000)
  53 H      0.728331    3.983787   19.694934    ( 0.0000,  0.0000,  0.0000)
  54 H      1.355944    4.884277   18.542773    ( 0.0000,  0.0000,  0.0000)
  55 H      4.727028    1.506153   20.259135    ( 0.0000,  0.0000,  0.0000)
  56 H      4.632948    3.084194   20.293248    ( 0.0000,  0.0000,  0.0000)
  57 H      0.374500    6.176308   19.677789    ( 0.0000,  0.0000,  0.0000)
  58 H      7.364377    7.065405   18.568569    ( 0.0000,  0.0000,  0.0000)
  59 H      6.102070    6.824376   20.121506    ( 0.0000,  0.0000,  0.0000)
  60 H      3.014122    8.993857   19.655704    ( 0.0000,  0.0000,  0.0000)
  61 H      4.186096    8.919794   18.576161    ( 0.0000,  0.0000,  0.0000)
  62 H      0.802133    8.458930   19.696257    ( 0.0000,  0.0000,  0.0000)
  63 H      1.333965    9.382052   18.549507    ( 0.0000,  0.0000,  0.0000)
  64 H      4.658889    5.896104   20.082892    ( 0.0000,  0.0000,  0.0000)
  65 H      4.606262    7.618355   20.094033    ( 0.0000,  0.0000,  0.0000)
  66 O      7.574043    2.716380   19.620313    ( 0.0000,  0.0000,  0.0000)
  67 O      4.015646    4.608796   19.581109    ( 0.0000,  0.0000,  0.0000)
  68 O      1.356795    0.387676   19.551578    ( 0.0000,  0.0000,  0.0000)
  69 O      5.150850    2.314631   20.660115    ( 0.0000,  0.0000,  0.0000)
  70 O      7.500231    7.021299   19.567223    ( 0.0000,  0.0000,  0.0000)
  71 O      4.029802    8.892029   19.569564    ( 0.0000,  0.0000,  0.0000)
  72 O      1.316874    4.847403   19.546453    ( 0.0000,  0.0000,  0.0000)
  73 O      5.110539    6.766683   20.469923    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:54:38  -4.05   +inf  -270.256774    3             
iter:   2  07:55:41  -5.22  -3.48  -270.255949    3             
iter:   3  07:56:45  -5.86  -3.58  -270.255197    3             
iter:   4  07:57:49  -5.35  -3.70  -270.254967    3             
iter:   5  07:58:52  -5.76  -3.85  -270.254609    2             
iter:   6  07:59:56  -6.10  -4.07  -270.254524    2             
iter:   7  08:01:00  -5.87  -4.20  -270.254640    2             
iter:   8  08:02:03  -6.89  -4.34  -270.254546    2             
iter:   9  08:03:07  -7.05  -4.46  -270.254592    2             
iter:  10  08:04:11  -6.65  -4.42  -270.254528    2             
iter:  11  08:05:15  -7.43  -4.72  -270.254526    2             

Converged after 11 iterations.

Dipole moment: (41.289735, -1.421588, 0.066092) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.403180
Potential:     +456.191691
External:        +0.000000
XC:            -127.749082
Entropy (-ST):   -0.519052
Local:          +10.965571
--------------------------
Free energy:   -270.514051
Extrapolated:  -270.254526

Fermi level: -2.27093

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52935    0.23246
  0   296     -2.49707    0.22641
  0   297     -2.35462    0.17445
  0   298     -2.02925    0.02048

  1   295     -2.60571    0.24151
  1   296     -2.55230    0.23585
  1   297     -2.44859    0.21382
  1   298     -2.37642    0.18543



Forces in eV/Ang:
  0 Cu    0.00234   -0.00498    0.03702
  1 Cu   -0.00412   -0.00218    0.05016
  2 Cu    0.00330   -0.00125    0.04082
  3 Cu    0.00006   -0.00161    0.03090
  4 Cu    0.01029   -0.01693   -0.06206
  5 Cu    0.00607    0.00352    0.02989
  6 Cu   -0.01170   -0.03455   -0.05478
  7 Cu    0.00389   -0.02185   -0.06650
  8 Cu    0.00922   -0.00154    0.00321
  9 Cu    0.00750    0.00388   -0.00022
 10 Cu    0.01850    0.00493    0.00831
 11 Cu   -0.00231   -0.00192   -0.00224
 12 Cu   -0.00240    0.03927   -0.01589
 13 Cu    0.04554    0.01344    0.03916
 14 Cu    0.00766    0.00404   -0.00154
 15 Cu    0.02078    0.00005   -0.00538
 16 Cu   -0.00260    0.00322    0.04839
 17 Cu    0.00744   -0.00206    0.04038
 18 Cu    0.00641    0.00587    0.03231
 19 Cu   -0.01037    0.00014    0.04112
 20 Cu   -0.00419   -0.06240   -0.01778
 21 Cu    0.01471   -0.00733   -0.04346
 22 Cu   -0.01370    0.01153   -0.07477
 23 Cu    0.00267   -0.00049   -0.00495
 24 Cu    0.00211   -0.00290   -0.00428
 25 Cu   -0.00073   -0.00382   -0.00253
 26 Cu    0.00156   -0.00180   -0.00008
 27 Cu    0.01251   -0.00726   -0.00229
 28 Cu    0.01071   -0.01644   -0.00471
 29 Cu    0.00015    0.00051   -0.00052
 30 Cu   -0.00454    0.00125    0.04895
 31 Cu    0.00445   -0.00035    0.04118
 32 Cu    0.01480   -0.00254   -0.08199
 33 Cu    0.01648   -0.03611   -0.10888
 34 Cu    0.00308   -0.00347   -0.00308
 35 Cu    0.00572   -0.00315    0.00132
 36 Cu    0.02611    0.00938   -0.01187
 37 Cu    0.02955    0.00043   -0.00001
 38 Cu   -0.00127    0.00338    0.04355
 39 Cu    0.00459    0.00558    0.05115
 40 Cu    0.00248   -0.01848   -0.07469
 41 Cu    0.01737   -0.02608   -0.07816
 42 Cu    0.01292   -0.00775   -0.04144
 43 Cu   -0.00242    0.00737   -0.00530
 44 Cu    0.00473   -0.00071   -0.00403
 45 Cu    0.01784   -0.00128   -0.00905
 46 Cu    0.01016    0.00631   -0.00855
 47 Cu    0.01125   -0.00267   -0.00598
 48 H     0.02846    0.05180    0.03624
 49 H    -0.41483    0.11251   -0.23847
 50 H    -0.00214    0.04430    0.05175
 51 H     0.01124    0.00828   -0.00026
 52 H     0.00177    0.01204   -0.02208
 53 H     0.00409    0.00123    0.00016
 54 H    -0.00482    0.01566   -0.01072
 55 H     0.00974    0.00553    0.01266
 56 H    -0.00603    0.01046    0.01958
 57 H    -0.00110   -0.01181   -0.01123
 58 H    -0.00681    0.00268   -0.00380
 59 H    -0.00166    0.00364    0.01376
 60 H    -0.00655   -0.01016   -0.00976
 61 H     0.00091    0.00782    0.00584
 62 H    -0.00045    0.00534    0.02115
 63 H    -0.01262    0.02767    0.01855
 64 H     0.00500    0.00656   -0.00329
 65 H    -0.00011    0.00546    0.00100
 66 O     0.12799    0.00528    0.00451
 67 O    -0.01775    0.00929    0.03348
 68 O     0.02741    0.01218   -0.00038
 69 O     0.01392    0.02920    0.00921
 70 O     0.00377   -0.00482    0.01079
 71 O    -0.00589    0.00297    0.00044
 72 O    -0.00316   -0.02680    0.02397
 73 O    -0.00066    0.00300    0.00200

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H   O       H |  
 |   H|      HH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    H       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     1.163240    1.462137   14.198661    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.452066    3.675711   14.179017    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.757874    1.463819   14.199208    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029221    3.679286   14.194407    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.330304    4.376629   16.364156    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.054492    2.179034   16.345795    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.734552    4.409515   16.258444    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.484929    2.171421   16.279656    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741886    5.912634   14.190512    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026096    8.129669   14.186497    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308001    5.885368   14.215192    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590783    8.136750   14.178138    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.600471    6.626920   16.268586    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310008    8.826859   16.287122    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.032457    6.614253   16.301416    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.310027    1.451848   14.193388    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594305    3.682040   14.175784    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.191774    4.412640   16.247932    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.634773    2.155114   16.310402    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169683    5.910987   14.184035    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457856    8.130129   14.176513    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.747403    8.852786   16.264952    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457049    6.633223   16.292669    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.175061    8.844505   16.254219    ( 0.0000,  0.0000,  0.0000)
  48 H      0.378809    1.873507   19.766187    ( 0.0000,  0.0000,  0.0000)
  49 H      6.716000    3.030302   17.363088    ( 0.0000,  0.0000,  0.0000)
  50 H      6.662572    2.562106   20.044302    ( 0.0000,  0.0000,  0.0000)
  51 H      2.998510    4.664415   19.665473    ( 0.0000,  0.0000,  0.0000)
  52 H      4.174173    4.537990   18.592247    ( 0.0000,  0.0000,  0.0000)
  53 H      0.730944    3.989927   19.692705    ( 0.0000,  0.0000,  0.0000)
  54 H      1.358973    4.896562   18.543591    ( 0.0000,  0.0000,  0.0000)
  55 H      4.728996    1.509469   20.257057    ( 0.0000,  0.0000,  0.0000)
  56 H      4.636693    3.087815   20.292960    ( 0.0000,  0.0000,  0.0000)
  57 H      0.373411    6.180974   19.677474    ( 0.0000,  0.0000,  0.0000)
  58 H      7.360846    7.067159   18.567284    ( 0.0000,  0.0000,  0.0000)
  59 H      6.101333    6.826721   20.122850    ( 0.0000,  0.0000,  0.0000)
  60 H      3.013821    8.994056   19.655677    ( 0.0000,  0.0000,  0.0000)
  61 H      4.187316    8.925705   18.577333    ( 0.0000,  0.0000,  0.0000)
  62 H      0.799557    8.458862   19.697804    ( 0.0000,  0.0000,  0.0000)
  63 H      1.331288    9.384656   18.552673    ( 0.0000,  0.0000,  0.0000)
  64 H      4.658998    5.897879   20.082902    ( 0.0000,  0.0000,  0.0000)
  65 H      4.606395    7.620221   20.096117    ( 0.0000,  0.0000,  0.0000)
  66 O      7.584769    2.719653   19.622501    ( 0.0000,  0.0000,  0.0000)
  67 O      4.017114    4.612249   19.582511    ( 0.0000,  0.0000,  0.0000)
  68 O      1.357102    0.386936   19.553841    ( 0.0000,  0.0000,  0.0000)
  69 O      5.156142    2.317883   20.655760    ( 0.0000,  0.0000,  0.0000)
  70 O      7.497821    7.024526   19.566309    ( 0.0000,  0.0000,  0.0000)
  71 O      4.029594    8.894849   19.570680    ( 0.0000,  0.0000,  0.0000)
  72 O      1.318988    4.853517   19.547206    ( 0.0000,  0.0000,  0.0000)
  73 O      5.110314    6.768298   20.471465    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:07:25  -3.97   +inf  -270.258711    3             
iter:   2  08:08:29  -5.29  -3.54  -270.257815    3             
iter:   3  08:09:33  -5.74  -3.63  -270.257773    3             
iter:   4  08:10:36  -5.53  -3.67  -270.257504    3             
iter:   5  08:11:40  -5.72  -3.82  -270.257161    2             
iter:   6  08:12:43  -6.28  -4.08  -270.257083    2             
iter:   7  08:13:47  -6.04  -4.26  -270.257122    2             
iter:   8  08:14:50  -6.99  -4.42  -270.257131    2             
iter:   9  08:15:54  -6.38  -4.43  -270.257091    2             
iter:  10  08:16:58  -7.77  -4.65  -270.257091    2             

Converged after 10 iterations.

Dipole moment: (41.071501, -1.943271, 0.065828) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.546997
Potential:     +456.311265
External:        +0.000000
XC:            -127.725372
Entropy (-ST):   -0.519084
Local:          +10.963555
--------------------------
Free energy:   -270.516633
Extrapolated:  -270.257091

Fermi level: -2.27100

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52935    0.23245
  0   296     -2.49715    0.22641
  0   297     -2.35468    0.17445
  0   298     -2.02946    0.02050

  1   295     -2.60543    0.24148
  1   296     -2.55228    0.23584
  1   297     -2.44876    0.21385
  1   298     -2.37620    0.18529



Forces in eV/Ang:
  0 Cu    0.00214   -0.00512    0.03743
  1 Cu   -0.00399   -0.00202    0.05062
  2 Cu    0.00314   -0.00150    0.04104
  3 Cu   -0.00021   -0.00156    0.03099
  4 Cu    0.00910   -0.01573   -0.06045
  5 Cu    0.00489    0.00416    0.03065
  6 Cu   -0.01205   -0.03361   -0.05291
  7 Cu    0.00385   -0.02089   -0.06554
  8 Cu    0.00752    0.00032    0.00700
  9 Cu    0.00923    0.00259    0.00035
 10 Cu    0.01895    0.00533    0.01222
 11 Cu    0.00027   -0.00261   -0.00089
 12 Cu   -0.00061    0.04005   -0.01924
 13 Cu    0.04409    0.01088    0.04000
 14 Cu    0.00747   -0.00086    0.00145
 15 Cu    0.01924   -0.00232   -0.00302
 16 Cu   -0.00234    0.00332    0.04858
 17 Cu    0.00772   -0.00211    0.04055
 18 Cu    0.00631    0.00591    0.03262
 19 Cu   -0.01024    0.00012    0.04130
 20 Cu   -0.00400   -0.06172   -0.01627
 21 Cu    0.01473   -0.00692   -0.04296
 22 Cu   -0.01375    0.01144   -0.07311
 23 Cu    0.00248   -0.00403   -0.00351
 24 Cu    0.00429   -0.00254   -0.00260
 25 Cu   -0.00123   -0.00357   -0.00167
 26 Cu    0.00092   -0.00336    0.00053
 27 Cu    0.01501   -0.00515   -0.00025
 28 Cu    0.01175   -0.01513   -0.00231
 29 Cu    0.00081    0.00330    0.00044
 30 Cu   -0.00417    0.00125    0.04930
 31 Cu    0.00459   -0.00030    0.04146
 32 Cu    0.01439   -0.00175   -0.08050
 33 Cu    0.01590   -0.03571   -0.10656
 34 Cu    0.00304   -0.00343    0.00018
 35 Cu    0.00427   -0.00093    0.00251
 36 Cu    0.02442    0.00658   -0.00941
 37 Cu    0.03401   -0.00123    0.00249
 38 Cu   -0.00144    0.00349    0.04369
 39 Cu    0.00420    0.00565    0.05104
 40 Cu    0.00159   -0.01784   -0.07389
 41 Cu    0.01697   -0.02531   -0.07840
 42 Cu    0.01251   -0.00766   -0.04022
 43 Cu   -0.00422    0.00466   -0.00359
 44 Cu    0.00323    0.00166   -0.00015
 45 Cu    0.01568    0.00064   -0.00677
 46 Cu    0.00814    0.00954   -0.00696
 47 Cu    0.01095    0.00014   -0.00355
 48 H     0.08901   -0.04988    0.05375
 49 H    -0.40637    0.10443   -0.23917
 50 H     0.09316    0.05615    0.00360
 51 H    -0.02100    0.00627    0.00223
 52 H    -0.00818    0.01759    0.03770
 53 H     0.00199   -0.02391    0.00179
 54 H    -0.00568    0.00634    0.00003
 55 H     0.01962    0.01715    0.01791
 56 H    -0.01223    0.02269    0.01157
 57 H     0.00508   -0.02082   -0.00733
 58 H    -0.00455    0.00483    0.01047
 59 H     0.00518    0.00492    0.01092
 60 H    -0.01888   -0.00661   -0.00797
 61 H    -0.00137    0.00399    0.01764
 62 H     0.01855    0.03126    0.01403
 63 H    -0.01268    0.02675    0.00595
 64 H     0.00345    0.00514   -0.00150
 65 H     0.00112    0.00383   -0.00115
 66 O    -0.06080    0.10211    0.03318
 67 O     0.02748    0.00613   -0.04753
 68 O     0.01129   -0.01783    0.01328
 69 O     0.01404   -0.00224    0.02120
 70 O     0.00218    0.00104   -0.00442
 71 O     0.01150    0.00291   -0.01404
 72 O     0.00648    0.00031    0.00095
 73 O    -0.01088    0.00858    0.00317

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       OO       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|      OHO   H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    H       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     1.162639    1.462856   14.199549    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451052    3.677176   14.179922    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.757058    1.464930   14.199343    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027969    3.680375   14.195028    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.328426    4.379284   16.365903    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.052709    2.180767   16.346433    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733366    4.411797   16.259473    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.483441    2.173013   16.280180    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741312    5.913985   14.190330    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025303    8.130576   14.186589    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307330    5.886062   14.215363    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589976    8.137826   14.178758    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.599295    6.628105   16.269215    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.308809    8.827905   16.287625    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031095    6.615779   16.302025    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309143    1.452838   14.193517    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593616    3.682582   14.176648    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.190797    4.414451   16.249466    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.632213    2.157451   16.311919    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168710    5.912359   14.184395    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457209    8.131016   14.176667    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.746456    8.853949   16.265193    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.455977    6.634796   16.292976    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.174068    8.846057   16.254936    ( 0.0000,  0.0000,  0.0000)
  48 H      0.390216    1.873985   19.772332    ( 0.0000,  0.0000,  0.0000)
  49 H      6.715749    3.038866   17.364833    ( 0.0000,  0.0000,  0.0000)
  50 H      6.671607    2.566310   20.043249    ( 0.0000,  0.0000,  0.0000)
  51 H      3.000532    4.669258   19.666258    ( 0.0000,  0.0000,  0.0000)
  52 H      4.175960    4.541950   18.593459    ( 0.0000,  0.0000,  0.0000)
  53 H      0.734021    3.994247   19.689878    ( 0.0000,  0.0000,  0.0000)
  54 H      1.361855    4.909261   18.544293    ( 0.0000,  0.0000,  0.0000)
  55 H      4.731515    1.513645   20.255607    ( 0.0000,  0.0000,  0.0000)
  56 H      4.640678    3.092815   20.292650    ( 0.0000,  0.0000,  0.0000)
  57 H      0.372039    6.184239   19.676458    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356927    7.069297   18.566276    ( 0.0000,  0.0000,  0.0000)
  59 H      6.100596    6.829485   20.124761    ( 0.0000,  0.0000,  0.0000)
  60 H      3.012671    8.993531   19.655343    ( 0.0000,  0.0000,  0.0000)
  61 H      4.188284    8.931700   18.579177    ( 0.0000,  0.0000,  0.0000)
  62 H      0.798135    8.459672   19.700027    ( 0.0000,  0.0000,  0.0000)
  63 H      1.328847    9.387406   18.556029    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659303    5.900090   20.082503    ( 0.0000,  0.0000,  0.0000)
  65 H      4.606426    7.622513   20.097826    ( 0.0000,  0.0000,  0.0000)
  66 O      7.591271    2.726044   19.626160    ( 0.0000,  0.0000,  0.0000)
  67 O      4.020541    4.615810   19.581099    ( 0.0000,  0.0000,  0.0000)
  68 O      1.358176    0.384536   19.556745    ( 0.0000,  0.0000,  0.0000)
  69 O      5.162492    2.320695   20.651894    ( 0.0000,  0.0000,  0.0000)
  70 O      7.495373    7.027637   19.564958    ( 0.0000,  0.0000,  0.0000)
  71 O      4.030129    8.897782   19.570903    ( 0.0000,  0.0000,  0.0000)
  72 O      1.321285    4.859046   19.547894    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109289    6.770522   20.473063    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:21:17  -3.88   +inf  -270.262309    3             
iter:   2  08:22:21  -5.11  -3.39  -270.260633    3             
iter:   3  08:23:24  -5.54  -3.52  -270.259905    2             
iter:   4  08:24:28  -5.18  -3.57  -270.259665    3             
iter:   5  08:25:32  -5.49  -3.73  -270.258900    3             
iter:   6  08:26:35  -5.88  -3.98  -270.258805    2             
iter:   7  08:27:39  -6.10  -4.14  -270.258813    2             
iter:   8  08:28:43  -6.67  -4.29  -270.258740    2             
iter:   9  08:29:46  -6.69  -4.39  -270.258784    2             
iter:  10  08:30:50  -7.09  -4.46  -270.258749    2             
iter:  11  08:31:54  -7.40  -4.65  -270.258762    2             
iter:  12  08:32:57  -7.34  -4.86  -270.258755    2             
iter:  13  08:34:01  -7.72  -5.03  -270.258746    2             

Converged after 13 iterations.

Dipole moment: (40.996289, -2.492815, 0.066902) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.902952
Potential:     +456.608339
External:        +0.000000
XC:            -127.660892
Entropy (-ST):   -0.519165
Local:          +10.956343
--------------------------
Free energy:   -270.518328
Extrapolated:  -270.258746

Fermi level: -2.27041

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52879    0.23245
  0   296     -2.49681    0.22646
  0   297     -2.35410    0.17446
  0   298     -2.02894    0.02051

  1   295     -2.60436    0.24144
  1   296     -2.55157    0.23583
  1   297     -2.44823    0.21387
  1   298     -2.37524    0.18511



Forces in eV/Ang:
  0 Cu    0.00188   -0.00422    0.03637
  1 Cu   -0.00448   -0.00280    0.04987
  2 Cu    0.00345   -0.00082    0.03976
  3 Cu    0.00001   -0.00243    0.03006
  4 Cu    0.00789   -0.01429   -0.05839
  5 Cu    0.00424    0.00543    0.03101
  6 Cu   -0.01334   -0.03230   -0.05053
  7 Cu    0.00285   -0.01959   -0.06590
  8 Cu    0.00478    0.00314    0.00627
  9 Cu    0.01017    0.00165   -0.00208
 10 Cu    0.01901    0.00544    0.01244
 11 Cu    0.00289   -0.00263   -0.00231
 12 Cu   -0.00091    0.04029   -0.02634
 13 Cu    0.04132    0.01004    0.03569
 14 Cu    0.00668   -0.00338   -0.00692
 15 Cu    0.01991   -0.00366   -0.00650
 16 Cu   -0.00244    0.00258    0.04824
 17 Cu    0.00783   -0.00125    0.03988
 18 Cu    0.00614    0.00503    0.03222
 19 Cu   -0.01034    0.00099    0.04045
 20 Cu   -0.00444   -0.06120   -0.01499
 21 Cu    0.01435   -0.00695   -0.04186
 22 Cu   -0.01422    0.01127   -0.07102
 23 Cu    0.00184   -0.00646   -0.00238
 24 Cu    0.00501   -0.00253   -0.00267
 25 Cu   -0.00183   -0.00296   -0.00191
 26 Cu    0.00128   -0.00495   -0.00177
 27 Cu    0.01599   -0.00134   -0.00458
 28 Cu    0.01204   -0.01150   -0.00490
 29 Cu    0.00123    0.00467   -0.00381
 30 Cu   -0.00418    0.00192    0.04807
 31 Cu    0.00488   -0.00122    0.04046
 32 Cu    0.01417   -0.00066   -0.07962
 33 Cu    0.01580   -0.03506   -0.10383
 34 Cu    0.00317   -0.00258    0.00349
 35 Cu    0.00312    0.00174    0.00125
 36 Cu    0.02130    0.00606   -0.01738
 37 Cu    0.03483   -0.00077   -0.00110
 38 Cu   -0.00113    0.00263    0.04321
 39 Cu    0.00422    0.00657    0.04996
 40 Cu    0.00065   -0.01696   -0.07296
 41 Cu    0.01643   -0.02414   -0.07909
 42 Cu    0.01170   -0.00753   -0.03811
 43 Cu   -0.00324    0.00150   -0.00452
 44 Cu    0.00296    0.00203    0.00027
 45 Cu    0.01495    0.00455   -0.00953
 46 Cu    0.00752    0.00990   -0.00850
 47 Cu    0.00847    0.00225   -0.00522
 48 H    -0.07324    0.20333    0.00575
 49 H    -0.39618    0.09161   -0.23834
 50 H    -0.01748    0.04113    0.05436
 51 H     0.02481   -0.00134   -0.00771
 52 H     0.00879    0.00842   -0.06798
 53 H    -0.00696   -0.03360    0.00836
 54 H    -0.00737   -0.01215    0.01139
 55 H     0.01345    0.00274    0.01290
 56 H     0.02581   -0.03388    0.03236
 57 H    -0.00219   -0.01119   -0.00432
 58 H    -0.00311    0.00558    0.00278
 59 H    -0.00016    0.00476    0.01000
 60 H     0.02732   -0.00500   -0.00963
 61 H     0.00795   -0.00180   -0.03069
 62 H    -0.00976   -0.01413    0.01540
 63 H    -0.00962    0.01731    0.00778
 64 H     0.00152    0.00250   -0.00230
 65 H    -0.00145    0.00823   -0.00939
 66 O     0.24403   -0.15103    0.03052
 67 O    -0.05254    0.03538    0.07871
 68 O     0.02847    0.06907   -0.00652
 69 O    -0.03500    0.06023    0.01061
 70 O     0.01735   -0.01655    0.01808
 71 O    -0.03876    0.01297    0.03785
 72 O     0.01317    0.02031   -0.01494
 73 O     0.00615    0.00344    0.00646

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|      OHO   H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    H       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     1.162605    1.462920   14.199604    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451066    3.677237   14.179956    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.757095    1.464984   14.199408    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027986    3.680383   14.195111    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.328432    4.379349   16.365975    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.052731    2.180744   16.346504    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733402    4.411761   16.259479    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.483448    2.172988   16.280155    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741255    5.913951   14.190325    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025282    8.130566   14.186606    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307244    5.886066   14.215368    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589909    8.137805   14.178787    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.599319    6.628121   16.269216    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.308788    8.827867   16.287638    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031022    6.615822   16.302058    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309112    1.452849   14.193563    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593555    3.682643   14.176681    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.190808    4.414445   16.249455    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.632238    2.157480   16.311802    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168597    5.912372   14.184410    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457155    8.131057   14.176698    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.746429    8.853961   16.265135    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.455924    6.634860   16.292934    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.174024    8.846108   16.254906    ( 0.0000,  0.0000,  0.0000)
  48 H      0.389144    1.875426   19.771722    ( 0.0000,  0.0000,  0.0000)
  49 H      6.715745    3.039066   17.364645    ( 0.0000,  0.0000,  0.0000)
  50 H      6.671070    2.566138   20.043560    ( 0.0000,  0.0000,  0.0000)
  51 H      3.000891    4.669081   19.666155    ( 0.0000,  0.0000,  0.0000)
  52 H      4.176107    4.542060   18.592692    ( 0.0000,  0.0000,  0.0000)
  53 H      0.734031    3.993770   19.689836    ( 0.0000,  0.0000,  0.0000)
  54 H      1.361798    4.909085   18.544367    ( 0.0000,  0.0000,  0.0000)
  55 H      4.731539    1.513654   20.255731    ( 0.0000,  0.0000,  0.0000)
  56 H      4.641120    3.092497   20.292898    ( 0.0000,  0.0000,  0.0000)
  57 H      0.371906    6.183996   19.676347    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356879    7.069348   18.566270    ( 0.0000,  0.0000,  0.0000)
  59 H      6.100551    6.829543   20.124860    ( 0.0000,  0.0000,  0.0000)
  60 H      3.012983    8.993410   19.655269    ( 0.0000,  0.0000,  0.0000)
  61 H      4.188346    8.931653   18.578831    ( 0.0000,  0.0000,  0.0000)
  62 H      0.798106    8.459394   19.700185    ( 0.0000,  0.0000,  0.0000)
  63 H      1.328977    9.387294   18.556055    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659319    5.900149   20.082421    ( 0.0000,  0.0000,  0.0000)
  65 H      4.606383    7.622642   20.097661    ( 0.0000,  0.0000,  0.0000)
  66 O      7.593484    2.724049   19.626413    ( 0.0000,  0.0000,  0.0000)
  67 O      4.020109    4.616086   19.581825    ( 0.0000,  0.0000,  0.0000)
  68 O      1.358516    0.385108   19.556649    ( 0.0000,  0.0000,  0.0000)
  69 O      5.162175    2.321260   20.651919    ( 0.0000,  0.0000,  0.0000)
  70 O      7.495530    7.027393   19.565108    ( 0.0000,  0.0000,  0.0000)
  71 O      4.029769    8.897904   19.571266    ( 0.0000,  0.0000,  0.0000)
  72 O      1.321385    4.859099   19.547705    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109298    6.770585   20.473098    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:35:42  -5.28   +inf  -270.260469    3             
iter:   2  08:36:46  -6.00  -3.86  -270.260113    2             
iter:   3  08:37:49  -6.56  -3.94  -270.260009    2             
iter:   4  08:38:53  -5.73  -4.16  -270.259881    3             
iter:   5  08:39:57  -6.36  -4.28  -270.259755    2             
iter:   6  08:41:00  -6.63  -4.57  -270.259777    2             
iter:   7  08:42:04  -7.22  -4.68  -270.259787    2             
iter:   8  08:43:08  -7.70  -4.83  -270.259776    2             

Converged after 8 iterations.

Dipole moment: (40.906741, -2.487098, 0.065851) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.753121
Potential:     +456.483250
External:        +0.000000
XC:            -127.689509
Entropy (-ST):   -0.519153
Local:          +10.959180
--------------------------
Free energy:   -270.519352
Extrapolated:  -270.259776

Fermi level: -2.27083

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52914    0.23244
  0   296     -2.49717    0.22645
  0   297     -2.35444    0.17441
  0   298     -2.02946    0.02053

  1   295     -2.60477    0.24144
  1   296     -2.55199    0.23582
  1   297     -2.44869    0.21388
  1   298     -2.37571    0.18514



Forces in eV/Ang:
  0 Cu    0.00205   -0.00535    0.03726
  1 Cu   -0.00440   -0.00242    0.05073
  2 Cu    0.00344   -0.00183    0.04076
  3 Cu    0.00012   -0.00201    0.03083
  4 Cu    0.00797   -0.01346   -0.05749
  5 Cu    0.00417    0.00475    0.03229
  6 Cu   -0.01332   -0.03157   -0.04947
  7 Cu    0.00307   -0.02039   -0.06482
  8 Cu    0.00507    0.00246    0.00563
  9 Cu    0.00969    0.00171   -0.00225
 10 Cu    0.01843    0.00502    0.01205
 11 Cu    0.00329   -0.00206   -0.00276
 12 Cu   -0.00007    0.04012   -0.02568
 13 Cu    0.04180    0.00952    0.03731
 14 Cu    0.00561   -0.00372   -0.00361
 15 Cu    0.01865   -0.00250   -0.00313
 16 Cu   -0.00262    0.00357    0.04942
 17 Cu    0.00773   -0.00158    0.04113
 18 Cu    0.00629    0.00604    0.03327
 19 Cu   -0.01040    0.00062    0.04169
 20 Cu   -0.00443   -0.06180   -0.01431
 21 Cu    0.01440   -0.00629   -0.04132
 22 Cu   -0.01439    0.01197   -0.07026
 23 Cu    0.00203   -0.00615   -0.00246
 24 Cu    0.00535   -0.00306   -0.00327
 25 Cu   -0.00127   -0.00286   -0.00168
 26 Cu    0.00154   -0.00524   -0.00215
 27 Cu    0.01569   -0.00131   -0.00336
 28 Cu    0.01302   -0.01027   -0.00212
 29 Cu    0.00216    0.00460   -0.00330
 30 Cu   -0.00433    0.00097    0.04909
 31 Cu    0.00469   -0.00082    0.04133
 32 Cu    0.01401   -0.00143   -0.07817
 33 Cu    0.01563   -0.03423   -0.10251
 34 Cu    0.00360   -0.00293    0.00355
 35 Cu    0.00332    0.00225    0.00096
 36 Cu    0.02140    0.00517   -0.01544
 37 Cu    0.03558   -0.00143    0.00196
 38 Cu   -0.00109    0.00366    0.04437
 39 Cu    0.00439    0.00619    0.05098
 40 Cu    0.00049   -0.01761   -0.07202
 41 Cu    0.01648   -0.02491   -0.07830
 42 Cu    0.01159   -0.00680   -0.03755
 43 Cu   -0.00311    0.00140   -0.00463
 44 Cu    0.00273    0.00168   -0.00005
 45 Cu    0.01487    0.00446   -0.00692
 46 Cu    0.00706    0.00945   -0.00737
 47 Cu    0.00784    0.00253   -0.00239
 48 H     0.01728    0.05327    0.03293
 49 H    -0.39574    0.09115   -0.23795
 50 H     0.04564    0.04696    0.02601
 51 H    -0.00201    0.00133   -0.00402
 52 H    -0.00091    0.01313   -0.01148
 53 H     0.00259   -0.02779    0.00610
 54 H    -0.00674   -0.01246    0.00213
 55 H     0.01649    0.01013    0.01571
 56 H    -0.00008    0.00119    0.01571
 57 H     0.00307   -0.01670   -0.00387
 58 H    -0.00114    0.00523    0.01036
 59 H     0.00083    0.00491    0.00996
 60 H     0.00141   -0.00228   -0.00722
 61 H     0.00290   -0.00286   -0.00390
 62 H     0.01088    0.01398    0.01001
 63 H    -0.00884    0.01822    0.00335
 64 H    -0.00065    0.00207   -0.00146
 65 H    -0.00046    0.00566   -0.00717
 66 O     0.08124    0.00631    0.03312
 67 O    -0.01452    0.03088    0.01403
 68 O     0.01059    0.02617   -0.00031
 69 O    -0.00259    0.01669    0.01952
 70 O     0.01169   -0.00777    0.00976
 71 O    -0.00384    0.01335    0.00715
 72 O     0.00016    0.00844   -0.00548
 73 O     0.00493    0.00920    0.00526

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|      OHO   H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    H       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     1.162534    1.463050   14.199712    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451089    3.677372   14.180028    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.757165    1.465093   14.199540    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028027    3.680409   14.195285    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.328457    4.379477   16.366145    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.052776    2.180684   16.346671    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733466    4.411680   16.259535    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.483444    2.172948   16.280143    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741134    5.913882   14.190314    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025239    8.130540   14.186636    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307065    5.886078   14.215382    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589766    8.137758   14.178846    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.599365    6.628156   16.269235    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.308752    8.827802   16.287702    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.030875    6.615911   16.302136    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309047    1.452869   14.193663    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593426    3.682782   14.176751    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.190827    4.414418   16.249458    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.632294    2.157534   16.311585    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168357    5.912397   14.184441    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457033    8.131141   14.176760    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.746367    8.853984   16.265043    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.455802    6.634989   16.292859    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173917    8.846220   16.254877    ( 0.0000,  0.0000,  0.0000)
  48 H      0.387969    1.876619   19.770731    ( 0.0000,  0.0000,  0.0000)
  49 H      6.715830    3.039466   17.364296    ( 0.0000,  0.0000,  0.0000)
  50 H      6.670703    2.565831   20.043861    ( 0.0000,  0.0000,  0.0000)
  51 H      3.001330    4.668729   19.665978    ( 0.0000,  0.0000,  0.0000)
  52 H      4.176305    4.542352   18.591749    ( 0.0000,  0.0000,  0.0000)
  53 H      0.734175    3.992818   19.689715    ( 0.0000,  0.0000,  0.0000)
  54 H      1.361684    4.908704   18.544408    ( 0.0000,  0.0000,  0.0000)
  55 H      4.731630    1.513773   20.256036    ( 0.0000,  0.0000,  0.0000)
  56 H      4.641741    3.092265   20.293214    ( 0.0000,  0.0000,  0.0000)
  57 H      0.371684    6.183405   19.676113    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356801    7.069454   18.566351    ( 0.0000,  0.0000,  0.0000)
  59 H      6.100468    6.829668   20.125070    ( 0.0000,  0.0000,  0.0000)
  60 H      3.013328    8.993184   19.655142    ( 0.0000,  0.0000,  0.0000)
  61 H      4.188418    8.931540   18.578426    ( 0.0000,  0.0000,  0.0000)
  62 H      0.798304    8.459152   19.700455    ( 0.0000,  0.0000,  0.0000)
  63 H      1.329276    9.387053   18.556049    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659325    5.900270   20.082253    ( 0.0000,  0.0000,  0.0000)
  65 H      4.606304    7.622888   20.097334    ( 0.0000,  0.0000,  0.0000)
  66 O      7.596170    2.721739   19.626982    ( 0.0000,  0.0000,  0.0000)
  67 O      4.019654    4.616619   19.582577    ( 0.0000,  0.0000,  0.0000)
  68 O      1.359019    0.385797   19.556518    ( 0.0000,  0.0000,  0.0000)
  69 O      5.161904    2.321903   20.652094    ( 0.0000,  0.0000,  0.0000)
  70 O      7.495798    7.026976   19.565328    ( 0.0000,  0.0000,  0.0000)
  71 O      4.029437    8.898172   19.571659    ( 0.0000,  0.0000,  0.0000)
  72 O      1.321438    4.859062   19.547418    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109307    6.770793   20.473156    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:45:11  -5.12   +inf  -270.259880    3             
iter:   2  08:46:15  -6.15  -3.86  -270.259750    3             
iter:   3  08:47:19  -6.42  -4.03  -270.259609    2             
iter:   4  08:48:22  -6.07  -4.02  -270.259564    3             
iter:   5  08:49:26  -6.33  -4.20  -270.259405    2             
iter:   6  08:50:30  -6.65  -4.60  -270.259402    2             
iter:   7  08:51:33  -6.91  -4.63  -270.259404    2             
iter:   8  08:52:37  -7.87  -4.84  -270.259391    2             

Converged after 8 iterations.

Dipole moment: (40.797477, -2.487158, 0.066030) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.633353
Potential:     +456.389735
External:        +0.000000
XC:            -127.715959
Entropy (-ST):   -0.519205
Local:          +10.959789
--------------------------
Free energy:   -270.518994
Extrapolated:  -270.259391

Fermi level: -2.27128

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52958    0.23244
  0   296     -2.49767    0.22646
  0   297     -2.35489    0.17441
  0   298     -2.02981    0.02052

  1   295     -2.60520    0.24144
  1   296     -2.55241    0.23582
  1   297     -2.44901    0.21384
  1   298     -2.37608    0.18510



Forces in eV/Ang:
  0 Cu    0.00177   -0.00408    0.03626
  1 Cu   -0.00406   -0.00277    0.04982
  2 Cu    0.00297   -0.00065    0.03999
  3 Cu   -0.00061   -0.00239    0.03037
  4 Cu    0.00752   -0.01497   -0.05770
  5 Cu    0.00356    0.00613    0.03162
  6 Cu   -0.01271   -0.03278   -0.05012
  7 Cu    0.00303   -0.01907   -0.06556
  8 Cu    0.00557    0.00296    0.00278
  9 Cu    0.00929   -0.00006   -0.00326
 10 Cu    0.01799    0.00561    0.00976
 11 Cu    0.00303   -0.00345   -0.00379
 12 Cu   -0.00115    0.03937   -0.02809
 13 Cu    0.04238    0.01043    0.03555
 14 Cu    0.00554   -0.00344   -0.00431
 15 Cu    0.01918   -0.00163   -0.00563
 16 Cu   -0.00180    0.00250    0.04761
 17 Cu    0.00794   -0.00135    0.03925
 18 Cu    0.00599    0.00488    0.03141
 19 Cu   -0.00976    0.00097    0.03965
 20 Cu   -0.00370   -0.06058   -0.01532
 21 Cu    0.01489   -0.00769   -0.04176
 22 Cu   -0.01424    0.01081   -0.07125
 23 Cu    0.00210   -0.00591   -0.00194
 24 Cu    0.00480   -0.00219   -0.00420
 25 Cu   -0.00088   -0.00335   -0.00128
 26 Cu    0.00212   -0.00394   -0.00382
 27 Cu    0.01502   -0.00154   -0.00558
 28 Cu    0.01251   -0.00889   -0.00379
 29 Cu    0.00193    0.00374   -0.00532
 30 Cu   -0.00358    0.00198    0.04819
 31 Cu    0.00512   -0.00119    0.04058
 32 Cu    0.01463   -0.00020   -0.07931
 33 Cu    0.01540   -0.03560   -0.10315
 34 Cu    0.00373   -0.00188    0.00212
 35 Cu    0.00383    0.00055   -0.00029
 36 Cu    0.02185    0.00482   -0.01845
 37 Cu    0.03390   -0.00066    0.00134
 38 Cu   -0.00163    0.00249    0.04272
 39 Cu    0.00354    0.00655    0.04922
 40 Cu    0.00006   -0.01606   -0.07317
 41 Cu    0.01593   -0.02313   -0.07901
 42 Cu    0.01051   -0.00808   -0.03830
 43 Cu   -0.00208    0.00084   -0.00515
 44 Cu    0.00324    0.00220   -0.00177
 45 Cu    0.01568    0.00508   -0.00770
 46 Cu    0.00810    0.00824   -0.00926
 47 Cu    0.00787    0.00255   -0.00440
 48 H     0.12089   -0.11844    0.06554
 49 H    -0.39505    0.08958   -0.23688
 50 H     0.11250    0.05210   -0.00260
 51 H    -0.03280    0.00527    0.00083
 52 H    -0.01116    0.01853    0.05197
 53 H     0.01582   -0.01684    0.00303
 54 H    -0.00578   -0.01143   -0.00950
 55 H     0.01850    0.01666    0.01765
 56 H    -0.02699    0.03818   -0.00160
 57 H     0.00837   -0.02206   -0.00323
 58 H     0.00077    0.00444    0.01870
 59 H     0.00283    0.00506    0.01002
 60 H    -0.02616    0.00146   -0.00427
 61 H    -0.00211   -0.00307    0.02546
 62 H     0.03259    0.04383    0.00498
 63 H    -0.00817    0.01997   -0.00177
 64 H    -0.00210    0.00361    0.00101
 65 H     0.00136    0.00294   -0.00376
 66 O    -0.10284    0.18317    0.03302
 67 O     0.03230    0.02287   -0.05833
 68 O    -0.00807   -0.02182    0.01040
 69 O     0.03202   -0.02632    0.02851
 70 O     0.00578    0.00077    0.00064
 71 O     0.03297    0.01094   -0.02655
 72 O    -0.01647   -0.00988    0.00982
 73 O     0.00044    0.01090    0.00125

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|      OHO   H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    H       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     1.162528    1.463066   14.199716    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451091    3.677382   14.180033    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.757172    1.465107   14.199549    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028032    3.680409   14.195302    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.328459    4.379489   16.366159    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.052784    2.180679   16.346688    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733472    4.411671   16.259543    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.483444    2.172947   16.280138    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741121    5.913875   14.190314    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025233    8.130539   14.186636    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307046    5.886078   14.215385    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589752    8.137756   14.178848    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.599368    6.628159   16.269233    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.308748    8.827799   16.287708    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.030859    6.615919   16.302141    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309040    1.452873   14.193671    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593413    3.682794   14.176755    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.190831    4.414413   16.249452    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.632298    2.157540   16.311561    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168332    5.912398   14.184443    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457021    8.131152   14.176762    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.746362    8.853987   16.265033    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.455790    6.635000   16.292847    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173904    8.846233   16.254871    ( 0.0000,  0.0000,  0.0000)
  48 H      0.388188    1.876170   19.770723    ( 0.0000,  0.0000,  0.0000)
  49 H      6.715837    3.039505   17.364257    ( 0.0000,  0.0000,  0.0000)
  50 H      6.670895    2.565817   20.043793    ( 0.0000,  0.0000,  0.0000)
  51 H      3.001276    4.668701   19.665974    ( 0.0000,  0.0000,  0.0000)
  52 H      4.176293    4.542402   18.591857    ( 0.0000,  0.0000,  0.0000)
  53 H      0.734235    3.992743   19.689691    ( 0.0000,  0.0000,  0.0000)
  54 H      1.361675    4.908662   18.544374    ( 0.0000,  0.0000,  0.0000)
  55 H      4.731650    1.513812   20.256080    ( 0.0000,  0.0000,  0.0000)
  56 H      4.641715    3.092370   20.293188    ( 0.0000,  0.0000,  0.0000)
  57 H      0.371677    6.183319   19.676089    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356799    7.069464   18.566390    ( 0.0000,  0.0000,  0.0000)
  59 H      6.100464    6.829683   20.125094    ( 0.0000,  0.0000,  0.0000)
  60 H      3.013271    8.993172   19.655138    ( 0.0000,  0.0000,  0.0000)
  61 H      4.188409    8.931526   18.578482    ( 0.0000,  0.0000,  0.0000)
  62 H      0.798403    8.459231   19.700468    ( 0.0000,  0.0000,  0.0000)
  63 H      1.329315    9.387028   18.556028    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659320    5.900286   20.082241    ( 0.0000,  0.0000,  0.0000)
  65 H      4.606300    7.622906   20.097307    ( 0.0000,  0.0000,  0.0000)
  66 O      7.595839    2.722085   19.627047    ( 0.0000,  0.0000,  0.0000)
  67 O      4.019757    4.616655   19.582417    ( 0.0000,  0.0000,  0.0000)
  68 O      1.359009    0.385713   19.556534    ( 0.0000,  0.0000,  0.0000)
  69 O      5.161993    2.321817   20.652151    ( 0.0000,  0.0000,  0.0000)
  70 O      7.495808    7.026958   19.565324    ( 0.0000,  0.0000,  0.0000)
  71 O      4.029529    8.898197   19.571588    ( 0.0000,  0.0000,  0.0000)
  72 O      1.321390    4.859000   19.547432    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109297    6.770826   20.473152    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:57:58  -5.62   +inf  -270.260206    2             
iter:   2  08:59:01  -6.00  -3.97  -270.259827    2             
iter:   3  09:00:05  -6.73  -4.09  -270.259695    2             
iter:   4  09:01:08  -6.37  -4.63  -270.259646    2             
iter:   5  09:02:12  -7.06  -4.89  -270.259640    2             
iter:   6  09:03:16  -7.93  -5.08  -270.259642    2             

Converged after 6 iterations.

Dipole moment: (40.812903, -2.492315, 0.065348) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.648342
Potential:     +456.404816
External:        +0.000000
XC:            -127.710641
Entropy (-ST):   -0.519195
Local:          +10.954122
--------------------------
Free energy:   -270.519240
Extrapolated:  -270.259642

Fermi level: -2.27148

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52977    0.23244
  0   296     -2.49785    0.22646
  0   297     -2.35506    0.17439
  0   298     -2.03006    0.02052

  1   295     -2.60540    0.24144
  1   296     -2.55263    0.23582
  1   297     -2.44929    0.21386
  1   298     -2.37632    0.18511



Forces in eV/Ang:
  0 Cu    0.00191   -0.00518    0.03726
  1 Cu   -0.00424   -0.00239    0.05058
  2 Cu    0.00316   -0.00177    0.04102
  3 Cu   -0.00023   -0.00202    0.03119
  4 Cu    0.00755   -0.01422   -0.05710
  5 Cu    0.00376    0.00530    0.03240
  6 Cu   -0.01292   -0.03198   -0.04949
  7 Cu    0.00287   -0.02000   -0.06478
  8 Cu    0.00559    0.00243    0.00309
  9 Cu    0.00940    0.00061   -0.00297
 10 Cu    0.01792    0.00507    0.01061
 11 Cu    0.00292   -0.00277   -0.00305
 12 Cu   -0.00119    0.04077   -0.02898
 13 Cu    0.04237    0.01017    0.03577
 14 Cu    0.00557   -0.00247   -0.00596
 15 Cu    0.01905   -0.00190   -0.00302
 16 Cu   -0.00214    0.00359    0.04823
 17 Cu    0.00779   -0.00172    0.04015
 18 Cu    0.00617    0.00599    0.03216
 19 Cu   -0.00997    0.00057    0.04052
 20 Cu   -0.00393   -0.06127   -0.01481
 21 Cu    0.01471   -0.00682   -0.04147
 22 Cu   -0.01433    0.01166   -0.07074
 23 Cu    0.00206   -0.00543   -0.00155
 24 Cu    0.00468   -0.00282   -0.00344
 25 Cu   -0.00104   -0.00265   -0.00102
 26 Cu    0.00210   -0.00471   -0.00306
 27 Cu    0.01487   -0.00145   -0.00521
 28 Cu    0.01251   -0.00959   -0.00317
 29 Cu    0.00186    0.00415   -0.00569
 30 Cu   -0.00391    0.00091    0.04902
 31 Cu    0.00491   -0.00081    0.04140
 32 Cu    0.01458   -0.00111   -0.07840
 33 Cu    0.01557   -0.03481   -0.10243
 34 Cu    0.00370   -0.00234    0.00300
 35 Cu    0.00379    0.00115    0.00021
 36 Cu    0.02181    0.00585   -0.01633
 37 Cu    0.03436   -0.00138    0.00490
 38 Cu   -0.00144    0.00364    0.04347
 39 Cu    0.00390    0.00617    0.05015
 40 Cu    0.00021   -0.01683   -0.07243
 41 Cu    0.01598   -0.02388   -0.07844
 42 Cu    0.01071   -0.00723   -0.03799
 43 Cu   -0.00215    0.00144   -0.00497
 44 Cu    0.00318    0.00163   -0.00111
 45 Cu    0.01556    0.00403   -0.00776
 46 Cu    0.00817    0.00851   -0.00869
 47 Cu    0.00786    0.00185   -0.00378
 48 H     0.10303   -0.08875    0.06202
 49 H    -0.39461    0.08871   -0.23596
 50 H     0.10030    0.05098    0.00308
 51 H    -0.02863    0.00507    0.00109
 52 H    -0.00939    0.01677    0.04312
 53 H     0.01566   -0.01629    0.00398
 54 H    -0.00564   -0.01161   -0.00769
 55 H     0.01751    0.01473    0.01706
 56 H    -0.02293    0.03069    0.00196
 57 H     0.00760   -0.02015   -0.00283
 58 H     0.00051    0.00429    0.01745
 59 H     0.00324    0.00502    0.01011
 60 H    -0.02146    0.00216   -0.00399
 61 H    -0.00097   -0.00229    0.02110
 62 H     0.02745    0.03850    0.00687
 63 H    -0.00890    0.02142   -0.00123
 64 H    -0.00200    0.00363    0.00211
 65 H     0.00150    0.00324   -0.00277
 66 O    -0.08065    0.16082    0.03494
 67 O     0.02757    0.02127   -0.04970
 68 O    -0.00911   -0.00763    0.01090
 69 O     0.02289   -0.02218    0.03023
 70 O     0.00533   -0.00127    0.00182
 71 O     0.02762    0.01137   -0.02282
 72 O    -0.01194   -0.01079    0.01033
 73 O    -0.00108    0.00949    0.00302

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|      OHO   H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    H       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     1.162515    1.463095   14.199726    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451094    3.677406   14.180045    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.757184    1.465132   14.199570    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028041    3.680410   14.195339    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.328462    4.379517   16.366186    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.052799    2.180667   16.346721    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733485    4.411655   16.259555    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.483443    2.172944   16.280137    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741094    5.913862   14.190315    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025222    8.130534   14.186639    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307008    5.886080   14.215391    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589723    8.137748   14.178854    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.599375    6.628166   16.269230    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.308739    8.827791   16.287722    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.030827    6.615935   16.302149    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309026    1.452880   14.193689    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593387    3.682821   14.176766    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.190839    4.414407   16.249447    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.632306    2.157552   16.311522    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168283    5.912402   14.184447    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456995    8.131172   14.176768    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.746351    8.853992   16.265013    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.455767    6.635024   16.292823    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173879    8.846256   16.254862    ( 0.0000,  0.0000,  0.0000)
  48 H      0.388577    1.875347   19.770697    ( 0.0000,  0.0000,  0.0000)
  49 H      6.715856    3.039580   17.364184    ( 0.0000,  0.0000,  0.0000)
  50 H      6.671248    2.565785   20.043671    ( 0.0000,  0.0000,  0.0000)
  51 H      3.001179    4.668642   19.665965    ( 0.0000,  0.0000,  0.0000)
  52 H      4.176273    4.542497   18.592052    ( 0.0000,  0.0000,  0.0000)
  53 H      0.734355    3.992594   19.689645    ( 0.0000,  0.0000,  0.0000)
  54 H      1.361657    4.908577   18.544309    ( 0.0000,  0.0000,  0.0000)
  55 H      4.731688    1.513886   20.256166    ( 0.0000,  0.0000,  0.0000)
  56 H      4.641674    3.092561   20.293146    ( 0.0000,  0.0000,  0.0000)
  57 H      0.371662    6.183152   19.676042    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356793    7.069484   18.566464    ( 0.0000,  0.0000,  0.0000)
  59 H      6.100458    6.829713   20.125142    ( 0.0000,  0.0000,  0.0000)
  60 H      3.013168    8.993151   19.655131    ( 0.0000,  0.0000,  0.0000)
  61 H      4.188395    8.931501   18.578583    ( 0.0000,  0.0000,  0.0000)
  62 H      0.798588    8.459376   19.700498    ( 0.0000,  0.0000,  0.0000)
  63 H      1.329393    9.386982   18.555987    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659309    5.900319   20.082221    ( 0.0000,  0.0000,  0.0000)
  65 H      4.606293    7.622944   20.097256    ( 0.0000,  0.0000,  0.0000)
  66 O      7.595237    2.722719   19.627181    ( 0.0000,  0.0000,  0.0000)
  67 O      4.019951    4.616722   19.582120    ( 0.0000,  0.0000,  0.0000)
  68 O      1.358986    0.385582   19.556568    ( 0.0000,  0.0000,  0.0000)
  69 O      5.162146    2.321656   20.652271    ( 0.0000,  0.0000,  0.0000)
  70 O      7.495828    7.026917   19.565317    ( 0.0000,  0.0000,  0.0000)
  71 O      4.029698    8.898249   19.571455    ( 0.0000,  0.0000,  0.0000)
  72 O      1.321305    4.858872   19.547463    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109273    6.770890   20.473147    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:06:21  -5.58   +inf  -270.260353    2             
iter:   2  09:07:24  -6.00  -3.98  -270.260296    2             
iter:   3  09:08:28  -6.80  -4.03  -270.260019    2             
iter:   4  09:09:32  -5.63  -4.55  -270.260051    2             
iter:   5  09:10:35  -6.66  -4.67  -270.259964    2             
iter:   6  09:11:39  -6.92  -4.88  -270.259948    2             
iter:   7  09:12:42  -7.52  -5.00  -270.259945    2             

Converged after 7 iterations.

Dipole moment: (40.839615, -2.500321, 0.065291) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.699530
Potential:     +456.445972
External:        +0.000000
XC:            -127.700258
Entropy (-ST):   -0.519196
Local:          +10.953469
--------------------------
Free energy:   -270.519543
Extrapolated:  -270.259945

Fermi level: -2.27176

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53001    0.23243
  0   296     -2.49811    0.22645
  0   297     -2.35533    0.17439
  0   298     -2.03035    0.02053

  1   295     -2.60568    0.24144
  1   296     -2.55292    0.23583
  1   297     -2.44950    0.21384
  1   298     -2.37657    0.18510



Forces in eV/Ang:
  0 Cu    0.00186   -0.00522    0.03603
  1 Cu   -0.00431   -0.00257    0.04961
  2 Cu    0.00341   -0.00170    0.03948
  3 Cu   -0.00010   -0.00222    0.02967
  4 Cu    0.00784   -0.01353   -0.05762
  5 Cu    0.00388    0.00507    0.03221
  6 Cu   -0.01311   -0.03186   -0.04990
  7 Cu    0.00313   -0.02020   -0.06519
  8 Cu    0.00552    0.00187    0.00315
  9 Cu    0.00933    0.00102   -0.00342
 10 Cu    0.01782    0.00454    0.01071
 11 Cu    0.00279   -0.00221   -0.00365
 12 Cu   -0.00122    0.04174   -0.02907
 13 Cu    0.04160    0.01021    0.03538
 14 Cu    0.00548   -0.00206   -0.00627
 15 Cu    0.01946   -0.00193   -0.00260
 16 Cu   -0.00242    0.00338    0.04821
 17 Cu    0.00787   -0.00143    0.03987
 18 Cu    0.00615    0.00593    0.03209
 19 Cu   -0.01035    0.00078    0.04039
 20 Cu   -0.00429   -0.06149   -0.01520
 21 Cu    0.01424   -0.00657   -0.04210
 22 Cu   -0.01432    0.01185   -0.07127
 23 Cu    0.00198   -0.00527   -0.00186
 24 Cu    0.00485   -0.00280   -0.00340
 25 Cu   -0.00107   -0.00249   -0.00114
 26 Cu    0.00201   -0.00447   -0.00308
 27 Cu    0.01423   -0.00161   -0.00472
 28 Cu    0.01245   -0.01058   -0.00356
 29 Cu    0.00252    0.00399   -0.00559
 30 Cu   -0.00409    0.00109    0.04781
 31 Cu    0.00483   -0.00099    0.04013
 32 Cu    0.01419   -0.00123   -0.07840
 33 Cu    0.01548   -0.03432   -0.10279
 34 Cu    0.00383   -0.00330    0.00236
 35 Cu    0.00393    0.00162   -0.00038
 36 Cu    0.02172    0.00640   -0.01580
 37 Cu    0.03455   -0.00125    0.00509
 38 Cu   -0.00115    0.00351    0.04314
 39 Cu    0.00420    0.00636    0.04970
 40 Cu    0.00039   -0.01729   -0.07269
 41 Cu    0.01609   -0.02467   -0.07888
 42 Cu    0.01107   -0.00681   -0.03830
 43 Cu   -0.00164    0.00157   -0.00521
 44 Cu    0.00323    0.00130   -0.00111
 45 Cu    0.01534    0.00364   -0.00811
 46 Cu    0.00813    0.00838   -0.00836
 47 Cu    0.00814    0.00132   -0.00406
 48 H     0.06902   -0.03120    0.05159
 49 H    -0.39480    0.08938   -0.23531
 50 H     0.07633    0.04913    0.01449
 51 H    -0.01933    0.00469   -0.00008
 52 H    -0.00620    0.01543    0.02454
 53 H     0.01210   -0.01768    0.00537
 54 H    -0.00582   -0.01177   -0.00417
 55 H     0.01569    0.01130    0.01578
 56 H    -0.01307    0.01700    0.00850
 57 H     0.00608   -0.01833   -0.00293
 58 H     0.00015    0.00424    0.01510
 59 H     0.00327    0.00502    0.01003
 60 H    -0.01139    0.00155   -0.00460
 61 H     0.00079   -0.00193    0.01185
 62 H     0.02001    0.02797    0.00876
 63 H    -0.00880    0.02083    0.00044
 64 H    -0.00123    0.00436    0.00214
 65 H     0.00171    0.00375   -0.00298
 66 O    -0.01524    0.09891    0.03283
 67 O     0.01258    0.02310   -0.02688
 68 O    -0.00280    0.00697    0.00708
 69 O     0.01086   -0.00383    0.02575
 70 O     0.00714   -0.00304    0.00467
 71 O     0.01389    0.01079   -0.01162
 72 O    -0.00622   -0.00677    0.00562
 73 O    -0.00152    0.00795    0.00310

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
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 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|      OHO   H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    H       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     1.162494    1.463138   14.199741    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451100    3.677446   14.180062    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.757203    1.465169   14.199602    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028055    3.680415   14.195395    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.328467    4.379564   16.366227    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.052819    2.180649   16.346772    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733505    4.411634   16.259570    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.483443    2.172938   16.280140    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741052    5.913844   14.190316    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025204    8.130526   14.186645    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306949    5.886085   14.215401    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589677    8.137737   14.178864    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.599384    6.628175   16.269227    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.308725    8.827774   16.287743    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.030779    6.615961   16.302161    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309005    1.452888   14.193717    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593346    3.682864   14.176781    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.190849    4.414400   16.249444    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.632320    2.157570   16.311466    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168207    5.912410   14.184453    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456955    8.131200   14.176779    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.746334    8.853997   16.264981    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.455731    6.635060   16.292789    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173841    8.846289   16.254847    ( 0.0000,  0.0000,  0.0000)
  48 H      0.389041    1.874304   19.770613    ( 0.0000,  0.0000,  0.0000)
  49 H      6.715896    3.039695   17.364079    ( 0.0000,  0.0000,  0.0000)
  50 H      6.671696    2.565725   20.043526    ( 0.0000,  0.0000,  0.0000)
  51 H      3.001065    4.668550   19.665949    ( 0.0000,  0.0000,  0.0000)
  52 H      4.176256    4.542638   18.592280    ( 0.0000,  0.0000,  0.0000)
  53 H      0.734529    3.992358   19.689580    ( 0.0000,  0.0000,  0.0000)
  54 H      1.361629    4.908445   18.544222    ( 0.0000,  0.0000,  0.0000)
  55 H      4.731739    1.513985   20.256295    ( 0.0000,  0.0000,  0.0000)
  56 H      4.641651    3.092800   20.293108    ( 0.0000,  0.0000,  0.0000)
  57 H      0.371633    6.182901   19.675969    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356784    7.069514   18.566569    ( 0.0000,  0.0000,  0.0000)
  59 H      6.100450    6.829759   20.125215    ( 0.0000,  0.0000,  0.0000)
  60 H      3.013050    8.993116   19.655118    ( 0.0000,  0.0000,  0.0000)
  61 H      4.188381    8.931465   18.578702    ( 0.0000,  0.0000,  0.0000)
  62 H      0.798842    8.459558   19.700553    ( 0.0000,  0.0000,  0.0000)
  63 H      1.329514    9.386908   18.555928    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659295    5.900373   20.082191    ( 0.0000,  0.0000,  0.0000)
  65 H      4.606284    7.623005   20.097177    ( 0.0000,  0.0000,  0.0000)
  66 O      7.594550    2.723465   19.627383    ( 0.0000,  0.0000,  0.0000)
  67 O      4.020197    4.616830   19.581745    ( 0.0000,  0.0000,  0.0000)
  68 O      1.358970    0.385450   19.556608    ( 0.0000,  0.0000,  0.0000)
  69 O      5.162330    2.321475   20.652446    ( 0.0000,  0.0000,  0.0000)
  70 O      7.495864    7.026843   19.565317    ( 0.0000,  0.0000,  0.0000)
  71 O      4.029907    8.898329   19.571292    ( 0.0000,  0.0000,  0.0000)
  72 O      1.321200    4.858686   19.547496    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109232    6.770982   20.473141    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:15:51  -5.82   +inf  -270.260251    3             
iter:   2  09:16:54  -7.13  -4.31  -270.260164    2             
iter:   3  09:17:58  -6.29  -4.44  -270.260084    3             
iter:   4  09:19:02  -6.84  -4.53  -270.260140    2             
iter:   5  09:20:05  -7.24  -4.44  -270.260102    2             
iter:   6  09:21:09  -7.07  -4.90  -270.260089    2             
iter:   7  09:22:12  -7.08  -4.98  -270.260088    2             
iter:   8  09:23:16  -8.49  -5.11  -270.260086    2             

Converged after 8 iterations.

Dipole moment: (40.869927, -2.508699, 0.065344) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.723605
Potential:     +456.461372
External:        +0.000000
XC:            -127.691798
Entropy (-ST):   -0.519195
Local:          +10.953542
--------------------------
Free energy:   -270.519684
Extrapolated:  -270.260086

Fermi level: -2.27171

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53002    0.23244
  0   296     -2.49812    0.22646
  0   297     -2.35531    0.17440
  0   298     -2.03026    0.02052

  1   295     -2.60562    0.24144
  1   296     -2.55285    0.23582
  1   297     -2.44948    0.21385
  1   298     -2.37653    0.18510



Forces in eV/Ang:
  0 Cu    0.00199   -0.00466    0.03660
  1 Cu   -0.00430   -0.00236    0.04992
  2 Cu    0.00318   -0.00124    0.04040
  3 Cu   -0.00013   -0.00197    0.03064
  4 Cu    0.00763   -0.01456   -0.05737
  5 Cu    0.00389    0.00589    0.03204
  6 Cu   -0.01311   -0.03233   -0.04981
  7 Cu    0.00276   -0.01945   -0.06513
  8 Cu    0.00578    0.00240    0.00139
  9 Cu    0.00970    0.00017   -0.00365
 10 Cu    0.01814    0.00508    0.00963
 11 Cu    0.00268   -0.00295   -0.00324
 12 Cu   -0.00234    0.04175   -0.03035
 13 Cu    0.04234    0.01105    0.03425
 14 Cu    0.00609   -0.00127   -0.00748
 15 Cu    0.02039   -0.00157   -0.00473
 16 Cu   -0.00224    0.00313    0.04742
 17 Cu    0.00770   -0.00178    0.03937
 18 Cu    0.00621    0.00547    0.03135
 19 Cu   -0.00996    0.00048    0.03962
 20 Cu   -0.00406   -0.06095   -0.01515
 21 Cu    0.01466   -0.00741   -0.04170
 22 Cu   -0.01449    0.01120   -0.07118
 23 Cu    0.00253   -0.00527   -0.00079
 24 Cu    0.00450   -0.00259   -0.00318
 25 Cu   -0.00116   -0.00272   -0.00024
 26 Cu    0.00198   -0.00444   -0.00354
 27 Cu    0.01379   -0.00183   -0.00564
 28 Cu    0.01154   -0.01049   -0.00449
 29 Cu    0.00195    0.00352   -0.00593
 30 Cu   -0.00401    0.00136    0.04834
 31 Cu    0.00487   -0.00075    0.04078
 32 Cu    0.01452   -0.00060   -0.07884
 33 Cu    0.01566   -0.03508   -0.10294
 34 Cu    0.00335   -0.00224    0.00216
 35 Cu    0.00366    0.00083   -0.00061
 36 Cu    0.02208    0.00736   -0.01720
 37 Cu    0.03284   -0.00082    0.00362
 38 Cu   -0.00139    0.00315    0.04267
 39 Cu    0.00398    0.00608    0.04939
 40 Cu    0.00016   -0.01639   -0.07290
 41 Cu    0.01601   -0.02346   -0.07884
 42 Cu    0.01067   -0.00777   -0.03842
 43 Cu   -0.00176    0.00146   -0.00495
 44 Cu    0.00373    0.00151   -0.00170
 45 Cu    0.01622    0.00312   -0.00900
 46 Cu    0.00924    0.00774   -0.00851
 47 Cu    0.00822    0.00060   -0.00480
 48 H     0.02900    0.03661    0.03935
 49 H    -0.39445    0.08806   -0.23514
 50 H     0.04668    0.04704    0.02838
 51 H    -0.00765    0.00447   -0.00178
 52 H    -0.00228    0.01383    0.00172
 53 H     0.00755   -0.01896    0.00712
 54 H    -0.00592   -0.01175    0.00015
 55 H     0.01341    0.00693    0.01387
 56 H    -0.00160    0.00121    0.01582
 57 H     0.00425   -0.01593   -0.00314
 58 H    -0.00032    0.00418    0.01203
 59 H     0.00313    0.00498    0.00979
 60 H     0.00069    0.00083   -0.00543
 61 H     0.00302   -0.00150    0.00050
 62 H     0.01118    0.01547    0.01083
 63 H    -0.00877    0.01989    0.00277
 64 H    -0.00035    0.00512    0.00190
 65 H     0.00198    0.00435   -0.00335
 66 O     0.06124    0.02540    0.03007
 67 O    -0.00480    0.02498    0.00065
 68 O     0.00436    0.02404    0.00289
 69 O    -0.00208    0.01769    0.01959
 70 O     0.00926   -0.00534    0.00827
 71 O    -0.00177    0.01027    0.00154
 72 O    -0.00051   -0.00254   -0.00003
 73 O    -0.00170    0.00635    0.00284

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|      OHO   H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    H       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     1.162467    1.463199   14.199755    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451108    3.677499   14.180084    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.757230    1.465221   14.199645    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028074    3.680421   14.195474    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.328471    4.379633   16.366280    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.052848    2.180626   16.346838    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733535    4.411608   16.259584    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.483446    2.172932   16.280140    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740995    5.913818   14.190321    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025178    8.130515   14.186656    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306865    5.886091   14.215419    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589612    8.137720   14.178877    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.599392    6.628188   16.269220    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.308702    8.827747   16.287769    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.030711    6.615996   16.302177    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308974    1.452900   14.193754    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593288    3.682924   14.176801    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.190866    4.414396   16.249438    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.632333    2.157595   16.311386    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168102    5.912422   14.184463    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456900    8.131241   14.176793    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.746311    8.853999   16.264932    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.455684    6.635108   16.292741    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173787    8.846331   16.254823    ( 0.0000,  0.0000,  0.0000)
  48 H      0.389433    1.873274   19.770416    ( 0.0000,  0.0000,  0.0000)
  49 H      6.715958    3.039848   17.363940    ( 0.0000,  0.0000,  0.0000)
  50 H      6.672136    2.565628   20.043410    ( 0.0000,  0.0000,  0.0000)
  51 H      3.000976    4.668417   19.665916    ( 0.0000,  0.0000,  0.0000)
  52 H      4.176256    4.542822   18.592460    ( 0.0000,  0.0000,  0.0000)
  53 H      0.734747    3.992021   19.689499    ( 0.0000,  0.0000,  0.0000)
  54 H      1.361589    4.908259   18.544127    ( 0.0000,  0.0000,  0.0000)
  55 H      4.731795    1.514094   20.256463    ( 0.0000,  0.0000,  0.0000)
  56 H      4.641693    3.093030   20.293103    ( 0.0000,  0.0000,  0.0000)
  57 H      0.371581    6.182565   19.675866    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356767    7.069555   18.566699    ( 0.0000,  0.0000,  0.0000)
  59 H      6.100439    6.829824   20.125316    ( 0.0000,  0.0000,  0.0000)
  60 H      3.012960    8.993066   19.655097    ( 0.0000,  0.0000,  0.0000)
  61 H      4.188375    8.931418   18.578799    ( 0.0000,  0.0000,  0.0000)
  62 H      0.799141    8.459735   19.700645    ( 0.0000,  0.0000,  0.0000)
  63 H      1.329686    9.386799   18.555857    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659281    5.900453   20.082150    ( 0.0000,  0.0000,  0.0000)
  65 H      4.606273    7.623094   20.097066    ( 0.0000,  0.0000,  0.0000)
  66 O      7.594061    2.724055   19.627649    ( 0.0000,  0.0000,  0.0000)
  67 O      4.020434    4.616990   19.581388    ( 0.0000,  0.0000,  0.0000)
  68 O      1.358989    0.385381   19.556637    ( 0.0000,  0.0000,  0.0000)
  69 O      5.162497    2.321358   20.652660    ( 0.0000,  0.0000,  0.0000)
  70 O      7.495926    7.026725   19.565339    ( 0.0000,  0.0000,  0.0000)
  71 O      4.030101    8.898438   19.571145    ( 0.0000,  0.0000,  0.0000)
  72 O      1.321093    4.858450   19.547508    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109171    6.771099   20.473135    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:25:20  -5.49   +inf  -270.260467    3             
iter:   2  09:26:24  -6.39  -4.11  -270.260178    2             
iter:   3  09:27:27  -6.88  -4.24  -270.260119    2             
iter:   4  09:28:31  -5.69  -4.48  -270.260093    2             
iter:   5  09:29:35  -7.09  -4.64  -270.260045    2             
iter:   6  09:30:38  -6.85  -4.88  -270.260022    2             
iter:   7  09:31:42  -7.15  -5.04  -270.260020    2             
iter:   8  09:32:45  -8.18  -5.18  -270.260025    2             

Converged after 8 iterations.

Dipole moment: (40.893037, -2.518434, 0.064644) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.784196
Potential:     +456.511423
External:        +0.000000
XC:            -127.681100
Entropy (-ST):   -0.519176
Local:          +10.953436
--------------------------
Free energy:   -270.519613
Extrapolated:  -270.260025

Fermi level: -2.27206

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53027    0.23243
  0   296     -2.49844    0.22646
  0   297     -2.35564    0.17440
  0   298     -2.03067    0.02053

  1   295     -2.60596    0.24144
  1   296     -2.55322    0.23583
  1   297     -2.44985    0.21386
  1   298     -2.37689    0.18512



Forces in eV/Ang:
  0 Cu    0.00186   -0.00453    0.03631
  1 Cu   -0.00428   -0.00259    0.05004
  2 Cu    0.00340   -0.00100    0.03971
  3 Cu   -0.00014   -0.00225    0.03001
  4 Cu    0.00798   -0.01376   -0.05695
  5 Cu    0.00393    0.00580    0.03278
  6 Cu   -0.01324   -0.03225   -0.04927
  7 Cu    0.00318   -0.01950   -0.06456
  8 Cu    0.00579    0.00180    0.00270
  9 Cu    0.00917   -0.00002   -0.00339
 10 Cu    0.01742    0.00446    0.01060
 11 Cu    0.00247   -0.00278   -0.00384
 12 Cu   -0.00178    0.04211   -0.02971
 13 Cu    0.04110    0.01061    0.03502
 14 Cu    0.00531   -0.00202   -0.00650
 15 Cu    0.01998   -0.00176   -0.00261
 16 Cu   -0.00241    0.00267    0.04879
 17 Cu    0.00789   -0.00139    0.04027
 18 Cu    0.00617    0.00526    0.03266
 19 Cu   -0.01037    0.00080    0.04080
 20 Cu   -0.00443   -0.06115   -0.01488
 21 Cu    0.01412   -0.00731   -0.04157
 22 Cu   -0.01449    0.01122   -0.07100
 23 Cu    0.00212   -0.00527   -0.00125
 24 Cu    0.00468   -0.00192   -0.00303
 25 Cu   -0.00088   -0.00265   -0.00065
 26 Cu    0.00226   -0.00338   -0.00290
 27 Cu    0.01350   -0.00174   -0.00377
 28 Cu    0.01219   -0.01014   -0.00347
 29 Cu    0.00287    0.00361   -0.00494
 30 Cu   -0.00409    0.00183    0.04814
 31 Cu    0.00484   -0.00101    0.04054
 32 Cu    0.01406   -0.00054   -0.07773
 33 Cu    0.01540   -0.03452   -0.10212
 34 Cu    0.00401   -0.00326    0.00220
 35 Cu    0.00434    0.00058   -0.00049
 36 Cu    0.02182    0.00644   -0.01537
 37 Cu    0.03413   -0.00130    0.00499
 38 Cu   -0.00117    0.00281    0.04361
 39 Cu    0.00421    0.00641    0.05008
 40 Cu    0.00039   -0.01695   -0.07225
 41 Cu    0.01605   -0.02440   -0.07831
 42 Cu    0.01100   -0.00738   -0.03790
 43 Cu   -0.00082    0.00125   -0.00506
 44 Cu    0.00357    0.00176   -0.00110
 45 Cu    0.01533    0.00400   -0.00779
 46 Cu    0.00860    0.00787   -0.00735
 47 Cu    0.00852    0.00140   -0.00353
 48 H    -0.00482    0.09393    0.02903
 49 H    -0.39461    0.08883   -0.23416
 50 H     0.02248    0.04576    0.03998
 51 H     0.00240    0.00433   -0.00330
 52 H     0.00130    0.01241   -0.01861
 53 H     0.00319   -0.02053    0.00873
 54 H    -0.00613   -0.01210    0.00404
 55 H     0.01175    0.00383    0.01267
 56 H     0.00792   -0.01180    0.02188
 57 H     0.00248   -0.01373   -0.00325
 58 H    -0.00063    0.00417    0.00951
 59 H     0.00283    0.00493    0.00982
 60 H     0.01095    0.00048   -0.00618
 61 H     0.00492   -0.00091   -0.00936
 62 H     0.00363    0.00470    0.01260
 63 H    -0.00855    0.01900    0.00439
 64 H     0.00035    0.00588    0.00178
 65 H     0.00229    0.00491   -0.00346
 66 O     0.12143   -0.03130    0.02572
 67 O    -0.01996    0.02616    0.02325
 68 O     0.01012    0.03702   -0.00165
 69 O    -0.01290    0.03367    0.01539
 70 O     0.01069   -0.00694    0.01054
 71 O    -0.01452    0.00983    0.01173
 72 O     0.00588    0.00094   -0.00559
 73 O    -0.00130    0.00493    0.00311

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H   O       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    H       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     1.162434    1.463272   14.199773    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451118    3.677563   14.180111    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.757261    1.465282   14.199699    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028095    3.680429   14.195571    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.328475    4.379720   16.366345    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.052880    2.180598   16.346919    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733570    4.411577   16.259601    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.483452    2.172924   16.280145    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740924    5.913788   14.190328    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025146    8.130504   14.186670    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306763    5.886100   14.215441    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589533    8.137704   14.178895    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.599399    6.628202   16.269218    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.308674    8.827713   16.287802    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.030631    6.616037   16.302199    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308937    1.452911   14.193799    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593219    3.682995   14.176825    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.190886    4.414391   16.249436    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.632351    2.157626   16.311290    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167976    5.912435   14.184474    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456834    8.131291   14.176810    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.746282    8.854002   16.264874    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.455627    6.635166   16.292687    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173724    8.846382   16.254796    ( 0.0000,  0.0000,  0.0000)
  48 H      0.389637    1.872475   19.770087    ( 0.0000,  0.0000,  0.0000)
  49 H      6.716034    3.040033   17.363774    ( 0.0000,  0.0000,  0.0000)
  50 H      6.672478    2.565496   20.043360    ( 0.0000,  0.0000,  0.0000)
  51 H      3.000944    4.668252   19.665865    ( 0.0000,  0.0000,  0.0000)
  52 H      4.176284    4.543036   18.592524    ( 0.0000,  0.0000,  0.0000)
  53 H      0.734984    3.991598   19.689412    ( 0.0000,  0.0000,  0.0000)
  54 H      1.361540    4.908028   18.544040    ( 0.0000,  0.0000,  0.0000)
  55 H      4.731849    1.514199   20.256658    ( 0.0000,  0.0000,  0.0000)
  56 H      4.641823    3.093201   20.293149    ( 0.0000,  0.0000,  0.0000)
  57 H      0.371504    6.182169   19.675739    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356744    7.069606   18.566839    ( 0.0000,  0.0000,  0.0000)
  59 H      6.100425    6.829902   20.125439    ( 0.0000,  0.0000,  0.0000)
  60 H      3.012933    8.993002   19.655066    ( 0.0000,  0.0000,  0.0000)
  61 H      4.188384    8.931365   18.578841    ( 0.0000,  0.0000,  0.0000)
  62 H      0.799445    8.459868   19.700772    ( 0.0000,  0.0000,  0.0000)
  63 H      1.329900    9.386657   18.555781    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659269    5.900557   20.082099    ( 0.0000,  0.0000,  0.0000)
  65 H      4.606261    7.623206   20.096929    ( 0.0000,  0.0000,  0.0000)
  66 O      7.593960    2.724301   19.627946    ( 0.0000,  0.0000,  0.0000)
  67 O      4.020608    4.617196   19.581132    ( 0.0000,  0.0000,  0.0000)
  68 O      1.359057    0.385415   19.556640    ( 0.0000,  0.0000,  0.0000)
  69 O      5.162607    2.321356   20.652891    ( 0.0000,  0.0000,  0.0000)
  70 O      7.496014    7.026565   19.565388    ( 0.0000,  0.0000,  0.0000)
  71 O      4.030233    8.898569   19.571051    ( 0.0000,  0.0000,  0.0000)
  72 O      1.321009    4.858187   19.547484    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109096    6.771230   20.473128    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:34:49  -5.71   +inf  -270.260233    2             
iter:   2  09:35:53  -6.10  -4.03  -270.260208    2             
iter:   3  09:36:57  -6.89  -4.10  -270.259982    2             
iter:   4  09:38:00  -6.14  -4.67  -270.259956    2             
iter:   5  09:39:04  -7.55  -4.84  -270.259960    2             

Converged after 5 iterations.

Dipole moment: (40.899461, -2.527283, 0.064441) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.807812
Potential:     +456.531226
External:        +0.000000
XC:            -127.676739
Entropy (-ST):   -0.519164
Local:          +10.952946
--------------------------
Free energy:   -270.519542
Extrapolated:  -270.259960

Fermi level: -2.27193

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53012    0.23242
  0   296     -2.49831    0.22646
  0   297     -2.35549    0.17439
  0   298     -2.03059    0.02054

  1   295     -2.60580    0.24143
  1   296     -2.55309    0.23582
  1   297     -2.44977    0.21387
  1   298     -2.37680    0.18513



Forces in eV/Ang:
  0 Cu    0.00180   -0.00469    0.03712
  1 Cu   -0.00426   -0.00259    0.05092
  2 Cu    0.00349   -0.00112    0.04041
  3 Cu   -0.00015   -0.00228    0.03073
  4 Cu    0.00810   -0.01332   -0.05639
  5 Cu    0.00399    0.00561    0.03324
  6 Cu   -0.01333   -0.03210   -0.04882
  7 Cu    0.00325   -0.01972   -0.06409
  8 Cu    0.00602    0.00122    0.00281
  9 Cu    0.00874   -0.00025   -0.00377
 10 Cu    0.01687    0.00387    0.01016
 11 Cu    0.00207   -0.00263   -0.00521
 12 Cu   -0.00121    0.04137   -0.02960
 13 Cu    0.04059    0.01056    0.03473
 14 Cu    0.00462   -0.00214   -0.00612
 15 Cu    0.01975   -0.00196   -0.00300
 16 Cu   -0.00245    0.00272    0.04997
 17 Cu    0.00793   -0.00135    0.04130
 18 Cu    0.00617    0.00542    0.03390
 19 Cu   -0.01049    0.00083    0.04199
 20 Cu   -0.00462   -0.06139   -0.01451
 21 Cu    0.01387   -0.00710   -0.04109
 22 Cu   -0.01459    0.01145   -0.07067
 23 Cu    0.00207   -0.00484   -0.00205
 24 Cu    0.00460   -0.00177   -0.00363
 25 Cu   -0.00030   -0.00242   -0.00154
 26 Cu    0.00287   -0.00296   -0.00319
 27 Cu    0.01350   -0.00136   -0.00339
 28 Cu    0.01259   -0.00972   -0.00364
 29 Cu    0.00343    0.00363   -0.00489
 30 Cu   -0.00411    0.00176    0.04892
 31 Cu    0.00483   -0.00103    0.04132
 32 Cu    0.01394   -0.00073   -0.07713
 33 Cu    0.01533   -0.03412   -0.10160
 34 Cu    0.00451   -0.00377    0.00164
 35 Cu    0.00512    0.00022   -0.00110
 36 Cu    0.02157    0.00605   -0.01558
 37 Cu    0.03422   -0.00120    0.00458
 38 Cu   -0.00113    0.00289    0.04469
 39 Cu    0.00428    0.00647    0.05109
 40 Cu    0.00048   -0.01721   -0.07178
 41 Cu    0.01604   -0.02485   -0.07780
 42 Cu    0.01103   -0.00705   -0.03744
 43 Cu    0.00019    0.00131   -0.00569
 44 Cu    0.00378    0.00138   -0.00146
 45 Cu    0.01502    0.00458   -0.00714
 46 Cu    0.00839    0.00779   -0.00736
 47 Cu    0.00883    0.00144   -0.00366
 48 H    -0.02272    0.12259    0.02298
 49 H    -0.39441    0.08903   -0.23368
 50 H     0.01006    0.04610    0.04618
 51 H     0.00862    0.00434   -0.00488
 52 H     0.00381    0.01250   -0.03080
 53 H     0.00049   -0.02187    0.00961
 54 H    -0.00639   -0.01291    0.00619
 55 H     0.01126    0.00242    0.01263
 56 H     0.01293   -0.01727    0.02459
 57 H     0.00100   -0.01290   -0.00367
 58 H    -0.00085    0.00420    0.00806
 59 H     0.00225    0.00492    0.01001
 60 H     0.01635    0.00026   -0.00693
 61 H     0.00623   -0.00067   -0.01520
 62 H     0.00042   -0.00115    0.01365
 63 H    -0.00765    0.01744    0.00489
 64 H     0.00055    0.00626    0.00106
 65 H     0.00256    0.00536   -0.00384
 66 O     0.13538   -0.04937    0.02101
 67 O    -0.02499    0.02781    0.03101
 68 O     0.01360    0.03656   -0.00039
 69 O    -0.01664    0.03822    0.01478
 70 O     0.00757   -0.00650    0.00856
 71 O    -0.01852    0.00848    0.01501
 72 O     0.01171    0.00033   -0.00831
 73 O     0.00102    0.00402    0.00298

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H   O       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    H       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     1.162397    1.463352   14.199794    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451128    3.677633   14.180140    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.757294    1.465349   14.199760    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028118    3.680437   14.195676    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.328482    4.379819   16.366418    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.052914    2.180565   16.347012    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733608    4.411541   16.259621    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.483459    2.172914   16.280152    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740843    5.913754   14.190334    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025109    8.130494   14.186685    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306648    5.886110   14.215464    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589446    8.137689   14.178916    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.599407    6.628219   16.269221    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.308643    8.827676   16.287841    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.030544    6.616083   16.302227    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308897    1.452920   14.193847    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593144    3.683075   14.176850    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.190908    4.414385   16.249435    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.632374    2.157659   16.311179    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167839    5.912451   14.184484    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456759    8.131347   14.176829    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.746246    8.854009   16.264811    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.455562    6.635231   16.292628    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173654    8.846439   16.254766    ( 0.0000,  0.0000,  0.0000)
  48 H      0.389621    1.871978   19.769629    ( 0.0000,  0.0000,  0.0000)
  49 H      6.716113    3.040243   17.363586    ( 0.0000,  0.0000,  0.0000)
  50 H      6.672690    2.565339   20.043387    ( 0.0000,  0.0000,  0.0000)
  51 H      3.000981    4.668060   19.665793    ( 0.0000,  0.0000,  0.0000)
  52 H      4.176344    4.543270   18.592451    ( 0.0000,  0.0000,  0.0000)
  53 H      0.735226    3.991102   19.689323    ( 0.0000,  0.0000,  0.0000)
  54 H      1.361483    4.907759   18.543966    ( 0.0000,  0.0000,  0.0000)
  55 H      4.731900    1.514295   20.256875    ( 0.0000,  0.0000,  0.0000)
  56 H      4.642043    3.093302   20.293248    ( 0.0000,  0.0000,  0.0000)
  57 H      0.371403    6.181731   19.675593    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356716    7.069664   18.566982    ( 0.0000,  0.0000,  0.0000)
  59 H      6.100408    6.829992   20.125579    ( 0.0000,  0.0000,  0.0000)
  60 H      3.012976    8.992928   19.655025    ( 0.0000,  0.0000,  0.0000)
  61 H      4.188410    8.931309   18.578818    ( 0.0000,  0.0000,  0.0000)
  62 H      0.799741    8.459944   19.700932    ( 0.0000,  0.0000,  0.0000)
  63 H      1.330152    9.386482   18.555702    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659261    5.900681   20.082040    ( 0.0000,  0.0000,  0.0000)
  65 H      4.606251    7.623339   20.096770    ( 0.0000,  0.0000,  0.0000)
  66 O      7.594232    2.724199   19.628248    ( 0.0000,  0.0000,  0.0000)
  67 O      4.020710    4.617443   19.580988    ( 0.0000,  0.0000,  0.0000)
  68 O      1.359177    0.385534   19.556622    ( 0.0000,  0.0000,  0.0000)
  69 O      5.162656    2.321465   20.653133    ( 0.0000,  0.0000,  0.0000)
  70 O      7.496113    7.026375   19.565452    ( 0.0000,  0.0000,  0.0000)
  71 O      4.030299    8.898712   19.571013    ( 0.0000,  0.0000,  0.0000)
  72 O      1.320965    4.857903   19.547419    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109018    6.771369   20.473119    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:44:17  -5.36   +inf  -270.260668    2             
iter:   2  09:45:20  -5.77  -3.89  -270.260521    2             
iter:   3  09:46:24  -6.54  -3.98  -270.260080    2             
iter:   4  09:47:27  -6.30  -4.66  -270.260005    2             
iter:   5  09:48:31  -6.95  -5.00  -270.260004    2             
iter:   6  09:49:35  -7.87  -5.12  -270.260002    2             

Converged after 6 iterations.

Dipole moment: (40.891980, -2.533856, 0.064339) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.809899
Potential:     +456.531641
External:        +0.000000
XC:            -127.677214
Entropy (-ST):   -0.519184
Local:          +10.955062
--------------------------
Free energy:   -270.519594
Extrapolated:  -270.260002

Fermi level: -2.27253

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53071    0.23242
  0   296     -2.49892    0.22646
  0   297     -2.35607    0.17438
  0   298     -2.03114    0.02053

  1   295     -2.60641    0.24143
  1   296     -2.55368    0.23582
  1   297     -2.45025    0.21384
  1   298     -2.37733    0.18510



Forces in eV/Ang:
  0 Cu    0.00181   -0.00467    0.03596
  1 Cu   -0.00427   -0.00252    0.04966
  2 Cu    0.00342   -0.00116    0.03935
  3 Cu   -0.00016   -0.00223    0.02965
  4 Cu    0.00802   -0.01361   -0.05713
  5 Cu    0.00396    0.00584    0.03252
  6 Cu   -0.01333   -0.03218   -0.04965
  7 Cu    0.00309   -0.01958   -0.06493
  8 Cu    0.00615    0.00122    0.00168
  9 Cu    0.00856   -0.00069   -0.00429
 10 Cu    0.01678    0.00388    0.00924
 11 Cu    0.00197   -0.00284   -0.00560
 12 Cu   -0.00206    0.04161   -0.03019
 13 Cu    0.04097    0.01116    0.03441
 14 Cu    0.00489   -0.00139   -0.00655
 15 Cu    0.02044   -0.00172   -0.00394
 16 Cu   -0.00235    0.00283    0.04827
 17 Cu    0.00786   -0.00148    0.03976
 18 Cu    0.00618    0.00541    0.03217
 19 Cu   -0.01030    0.00072    0.04034
 20 Cu   -0.00452   -0.06126   -0.01549
 21 Cu    0.01400   -0.00728   -0.04199
 22 Cu   -0.01469    0.01142   -0.07173
 23 Cu    0.00224   -0.00440   -0.00194
 24 Cu    0.00437   -0.00174   -0.00397
 25 Cu   -0.00016   -0.00238   -0.00129
 26 Cu    0.00305   -0.00282   -0.00379
 27 Cu    0.01298   -0.00149   -0.00372
 28 Cu    0.01206   -0.00979   -0.00398
 29 Cu    0.00334    0.00317   -0.00483
 30 Cu   -0.00405    0.00162    0.04775
 31 Cu    0.00486   -0.00094    0.04013
 32 Cu    0.01409   -0.00062   -0.07805
 33 Cu    0.01538   -0.03430   -0.10250
 34 Cu    0.00450   -0.00355    0.00118
 35 Cu    0.00527   -0.00012   -0.00160
 36 Cu    0.02167    0.00689   -0.01633
 37 Cu    0.03304   -0.00090    0.00448
 38 Cu   -0.00123    0.00296    0.04309
 39 Cu    0.00417    0.00636    0.04964
 40 Cu    0.00033   -0.01692   -0.07279
 41 Cu    0.01592   -0.02443   -0.07878
 42 Cu    0.01075   -0.00719   -0.03841
 43 Cu    0.00048    0.00142   -0.00588
 44 Cu    0.00401    0.00122   -0.00229
 45 Cu    0.01548    0.00416   -0.00728
 46 Cu    0.00902    0.00732   -0.00717
 47 Cu    0.00892    0.00075   -0.00392
 48 H    -0.02390    0.12789    0.02260
 49 H    -0.39422    0.08819   -0.23282
 50 H     0.00862    0.04541    0.04814
 51 H     0.01044    0.00522   -0.00466
 52 H     0.00412    0.01234   -0.03392
 53 H    -0.00065   -0.02210    0.01047
 54 H    -0.00610   -0.01260    0.00690
 55 H     0.01096    0.00368    0.01271
 56 H     0.01224   -0.01659    0.02434
 57 H     0.00047   -0.01120   -0.00354
 58 H    -0.00084    0.00399    0.00667
 59 H     0.00187    0.00468    0.01004
 60 H     0.01732    0.00104   -0.00646
 61 H     0.00629   -0.00025   -0.01646
 62 H    -0.00078   -0.00248    0.01349
 63 H    -0.00770    0.01747    0.00593
 64 H     0.00020    0.00627    0.00114
 65 H     0.00263    0.00538   -0.00328
 66 O     0.16199   -0.07520    0.01914
 67 O    -0.03307    0.02805    0.04322
 68 O     0.01664    0.03932   -0.00426
 69 O    -0.01745    0.04317    0.00979
 70 O     0.01019   -0.00799    0.01170
 71 O    -0.02339    0.00795    0.02050
 72 O     0.01274    0.00408   -0.01132
 73 O     0.00190    0.00386    0.00225

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H   O       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    H       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     1.162359    1.463438   14.199814    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451137    3.677709   14.180169    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.757327    1.465421   14.199825    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028142    3.680446   14.195787    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.328489    4.379928   16.366498    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.052950    2.180531   16.347113    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733649    4.411504   16.259643    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.483470    2.172904   16.280158    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740754    5.913720   14.190339    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025068    8.130484   14.186700    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306524    5.886122   14.215488    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589352    8.137675   14.178936    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.599412    6.628238   16.269227    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.308609    8.827634   16.287884    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.030451    6.616132   16.302260    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308855    1.452928   14.193898    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593065    3.683160   14.176874    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.190934    4.414380   16.249434    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.632397    2.157697   16.311056    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167692    5.912468   14.184492    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456678    8.131409   14.176847    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.746207    8.854016   16.264743    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.455492    6.635301   16.292566    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173579    8.846500   16.254734    ( 0.0000,  0.0000,  0.0000)
  48 H      0.389404    1.871768   19.769052    ( 0.0000,  0.0000,  0.0000)
  49 H      6.716191    3.040470   17.363380    ( 0.0000,  0.0000,  0.0000)
  50 H      6.672781    2.565159   20.043487    ( 0.0000,  0.0000,  0.0000)
  51 H      3.001085    4.667847   19.665705    ( 0.0000,  0.0000,  0.0000)
  52 H      4.176433    4.543520   18.592248    ( 0.0000,  0.0000,  0.0000)
  53 H      0.735466    3.990545   19.689236    ( 0.0000,  0.0000,  0.0000)
  54 H      1.361420    4.907458   18.543908    ( 0.0000,  0.0000,  0.0000)
  55 H      4.731948    1.514386   20.257109    ( 0.0000,  0.0000,  0.0000)
  56 H      4.642340    3.093342   20.293391    ( 0.0000,  0.0000,  0.0000)
  57 H      0.371280    6.181263   19.675431    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356682    7.069727   18.567123    ( 0.0000,  0.0000,  0.0000)
  59 H      6.100386    6.830091   20.125733    ( 0.0000,  0.0000,  0.0000)
  60 H      3.013086    8.992850   19.654978    ( 0.0000,  0.0000,  0.0000)
  61 H      4.188452    8.931254   18.578733    ( 0.0000,  0.0000,  0.0000)
  62 H      0.800024    8.459968   19.701118    ( 0.0000,  0.0000,  0.0000)
  63 H      1.330438    9.386276   18.555621    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659253    5.900821   20.081973    ( 0.0000,  0.0000,  0.0000)
  65 H      4.606242    7.623490   20.096594    ( 0.0000,  0.0000,  0.0000)
  66 O      7.594920    2.723703   19.628543    ( 0.0000,  0.0000,  0.0000)
  67 O      4.020721    4.617726   19.580985    ( 0.0000,  0.0000,  0.0000)
  68 O      1.359352    0.385740   19.556572    ( 0.0000,  0.0000,  0.0000)
  69 O      5.162645    2.321690   20.653371    ( 0.0000,  0.0000,  0.0000)
  70 O      7.496230    7.026152   19.565541    ( 0.0000,  0.0000,  0.0000)
  71 O      4.030289    8.898865   19.571044    ( 0.0000,  0.0000,  0.0000)
  72 O      1.320961    4.857613   19.547307    ( 0.0000,  0.0000,  0.0000)
  73 O      5.108939    6.771514   20.473108    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:51:34  -5.69   +inf  -270.260777    2             
iter:   2  09:52:38  -5.90  -3.95  -270.260423    2             
iter:   3  09:53:41  -6.78  -4.02  -270.260254    1             
iter:   4  09:54:45  -6.05  -4.74  -270.260239    2             
iter:   5  09:55:48  -7.59  -4.90  -270.260217    2             

Converged after 5 iterations.

Dipole moment: (40.867005, -2.539397, 0.064161) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.773368
Potential:     +456.500342
External:        +0.000000
XC:            -127.684744
Entropy (-ST):   -0.519189
Local:          +10.957147
--------------------------
Free energy:   -270.519812
Extrapolated:  -270.260217

Fermi level: -2.27272

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53090    0.23242
  0   296     -2.49913    0.22646
  0   297     -2.35625    0.17437
  0   298     -2.03136    0.02054

  1   295     -2.60656    0.24143
  1   296     -2.55385    0.23582
  1   297     -2.45040    0.21383
  1   298     -2.37751    0.18510



Forces in eV/Ang:
  0 Cu    0.00174   -0.00461    0.03605
  1 Cu   -0.00425   -0.00256    0.04989
  2 Cu    0.00347   -0.00111    0.03940
  3 Cu   -0.00019   -0.00230    0.02975
  4 Cu    0.00809   -0.01346   -0.05694
  5 Cu    0.00396    0.00592    0.03272
  6 Cu   -0.01338   -0.03221   -0.04955
  7 Cu    0.00310   -0.01956   -0.06482
  8 Cu    0.00630    0.00089    0.00087
  9 Cu    0.00831   -0.00100   -0.00517
 10 Cu    0.01653    0.00362    0.00824
 11 Cu    0.00168   -0.00284   -0.00683
 12 Cu   -0.00241    0.04123   -0.03132
 13 Cu    0.04086    0.01165    0.03290
 14 Cu    0.00486   -0.00087   -0.00753
 15 Cu    0.02101   -0.00158   -0.00573
 16 Cu   -0.00233    0.00273    0.04858
 17 Cu    0.00789   -0.00143    0.03999
 18 Cu    0.00615    0.00536    0.03248
 19 Cu   -0.01033    0.00076    0.04063
 20 Cu   -0.00461   -0.06129   -0.01551
 21 Cu    0.01385   -0.00736   -0.04195
 22 Cu   -0.01479    0.01144   -0.07187
 23 Cu    0.00235   -0.00396   -0.00251
 24 Cu    0.00423   -0.00162   -0.00472
 25 Cu    0.00010   -0.00228   -0.00180
 26 Cu    0.00338   -0.00243   -0.00458
 27 Cu    0.01244   -0.00146   -0.00491
 28 Cu    0.01174   -0.00989   -0.00560
 29 Cu    0.00363    0.00279   -0.00579
 30 Cu   -0.00403    0.00170    0.04787
 31 Cu    0.00486   -0.00098    0.04023
 32 Cu    0.01406   -0.00058   -0.07789
 33 Cu    0.01531   -0.03420   -0.10241
 34 Cu    0.00469   -0.00379    0.00020
 35 Cu    0.00569   -0.00043   -0.00260
 36 Cu    0.02163    0.00723   -0.01792
 37 Cu    0.03218   -0.00039    0.00347
 38 Cu   -0.00122    0.00289    0.04337
 39 Cu    0.00416    0.00642    0.04988
 40 Cu    0.00032   -0.01691   -0.07280
 41 Cu    0.01586   -0.02451   -0.07877
 42 Cu    0.01066   -0.00712   -0.03838
 43 Cu    0.00125    0.00150   -0.00659
 44 Cu    0.00428    0.00091   -0.00317
 45 Cu    0.01574    0.00416   -0.00828
 46 Cu    0.00941    0.00690   -0.00816
 47 Cu    0.00917    0.00023   -0.00556
 48 H    -0.00757    0.10294    0.02706
 49 H    -0.39410    0.08802   -0.23219
 50 H     0.02088    0.04613    0.04397
 51 H     0.00700    0.00632   -0.00395
 52 H     0.00277    0.01345   -0.02667
 53 H     0.00025   -0.02184    0.01050
 54 H    -0.00573   -0.01268    0.00533
 55 H     0.01167    0.00673    0.01386
 56 H     0.00673   -0.00865    0.02092
 57 H     0.00048   -0.01067   -0.00349
 58 H    -0.00068    0.00378    0.00656
 59 H     0.00157    0.00445    0.01014
 60 H     0.01283    0.00214   -0.00573
 61 H     0.00541   -0.00006   -0.01274
 62 H     0.00214    0.00132    0.01249
 63 H    -0.00731    0.01737    0.00567
 64 H    -0.00063    0.00593    0.00102
 65 H     0.00266    0.00522   -0.00267
 66 O     0.14724   -0.06478    0.01711
 67 O    -0.03177    0.02849    0.04109
 68 O     0.01765    0.03052   -0.00372
 69 O    -0.01172    0.03758    0.00872
 70 O     0.00926   -0.00791    0.01147
 71 O    -0.02024    0.00675    0.01943
 72 O     0.01300    0.00379   -0.01143
 73 O     0.00391    0.00417    0.00147

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       OO       |  
 |    |         H   H  O |  
 |   H|O   H   O       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    H       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     1.162314    1.463539   14.199831    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451145    3.677797   14.180199    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.757365    1.465504   14.199897    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028169    3.680455   14.195912    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.328497    4.380059   16.366591    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.052994    2.180492   16.347231    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733698    4.411461   16.259666    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.483488    2.172891   16.280156    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740646    5.913682   14.190341    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025017    8.130474   14.186713    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306376    5.886138   14.215514    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589241    8.137664   14.178955    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.599414    6.628261   16.269233    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.308566    8.827582   16.287928    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.030342    6.616187   16.302298    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308805    1.452934   14.193952    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.592974    3.683260   14.176895    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.190966    4.414377   16.249425    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.632421    2.157744   16.310898    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167522    5.912490   14.184496    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456582    8.131483   14.176862    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.746160    8.854025   16.264658    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.455409    6.635382   16.292488    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173490    8.846569   16.254687    ( 0.0000,  0.0000,  0.0000)
  48 H      0.388997    1.871758   19.768289    ( 0.0000,  0.0000,  0.0000)
  49 H      6.716279    3.040738   17.363134    ( 0.0000,  0.0000,  0.0000)
  50 H      6.672795    2.564937   20.043665    ( 0.0000,  0.0000,  0.0000)
  51 H      3.001263    4.667590   19.665589    ( 0.0000,  0.0000,  0.0000)
  52 H      4.176561    4.543820   18.591902    ( 0.0000,  0.0000,  0.0000)
  53 H      0.735736    3.989855   19.689139    ( 0.0000,  0.0000,  0.0000)
  54 H      1.361346    4.907086   18.543852    ( 0.0000,  0.0000,  0.0000)
  55 H      4.732001    1.514495   20.257398    ( 0.0000,  0.0000,  0.0000)
  56 H      4.642733    3.093351   20.293588    ( 0.0000,  0.0000,  0.0000)
  57 H      0.371118    6.180709   19.675233    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356639    7.069804   18.567278    ( 0.0000,  0.0000,  0.0000)
  59 H      6.100357    6.830210   20.125921    ( 0.0000,  0.0000,  0.0000)
  60 H      3.013265    8.992764   19.654920    ( 0.0000,  0.0000,  0.0000)
  61 H      4.188514    8.931194   18.578583    ( 0.0000,  0.0000,  0.0000)
  62 H      0.800336    8.459951   19.701351    ( 0.0000,  0.0000,  0.0000)
  63 H      1.330800    9.386009   18.555526    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659244    5.900994   20.081891    ( 0.0000,  0.0000,  0.0000)
  65 H      4.606234    7.623675   20.096382    ( 0.0000,  0.0000,  0.0000)
  66 O      7.596093    2.722747   19.628851    ( 0.0000,  0.0000,  0.0000)
  67 O      4.020634    4.618084   19.581134    ( 0.0000,  0.0000,  0.0000)
  68 O      1.359613    0.386032   19.556480    ( 0.0000,  0.0000,  0.0000)
  69 O      5.162587    2.322047   20.653629    ( 0.0000,  0.0000,  0.0000)
  70 O      7.496376    7.025868   19.565667    ( 0.0000,  0.0000,  0.0000)
  71 O      4.030206    8.899042   19.571153    ( 0.0000,  0.0000,  0.0000)
  72 O      1.321004    4.857283   19.547130    ( 0.0000,  0.0000,  0.0000)
  73 O      5.108862    6.771683   20.473087    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:58:51  -5.24   +inf  -270.262576    3             
iter:   2  09:59:54  -5.21  -3.60  -270.261531    2             
iter:   3  10:00:58  -6.10  -3.69  -270.260544    2             
iter:   4  10:02:02  -6.01  -4.50  -270.260482    2             
iter:   5  10:03:06  -6.78  -4.69  -270.260465    2             
iter:   6  10:04:09  -7.20  -4.64  -270.260449    2             
iter:   7  10:05:13  -6.79  -5.03  -270.260455    2             
iter:   8  10:06:16  -8.04  -5.14  -270.260460    2             

Converged after 8 iterations.

Dipole moment: (40.821605, -2.544518, 0.063621) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.757695
Potential:     +456.492365
External:        +0.000000
XC:            -127.692800
Entropy (-ST):   -0.519178
Local:          +10.957259
--------------------------
Free energy:   -270.520049
Extrapolated:  -270.260460

Fermi level: -2.27279

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53098    0.23242
  0   296     -2.49920    0.22646
  0   297     -2.35627    0.17434
  0   298     -2.03145    0.02054

  1   295     -2.60664    0.24143
  1   296     -2.55392    0.23582
  1   297     -2.45057    0.21386
  1   298     -2.37762    0.18511



Forces in eV/Ang:
  0 Cu    0.00205   -0.00489    0.03753
  1 Cu   -0.00436   -0.00236    0.05075
  2 Cu    0.00327   -0.00142    0.04138
  3 Cu   -0.00002   -0.00194    0.03154
  4 Cu    0.00774   -0.01423   -0.05576
  5 Cu    0.00401    0.00610    0.03356
  6 Cu   -0.01345   -0.03230   -0.04841
  7 Cu    0.00259   -0.01956   -0.06394
  8 Cu    0.00674    0.00120    0.00016
  9 Cu    0.00819   -0.00155   -0.00446
 10 Cu    0.01632    0.00387    0.00777
 11 Cu    0.00175   -0.00313   -0.00607
 12 Cu   -0.00299    0.04218   -0.03126
 13 Cu    0.04163    0.01176    0.03460
 14 Cu    0.00479   -0.00042   -0.00524
 15 Cu    0.02033   -0.00127   -0.00491
 16 Cu   -0.00238    0.00330    0.04830
 17 Cu    0.00767   -0.00176    0.04030
 18 Cu    0.00622    0.00569    0.03221
 19 Cu   -0.01009    0.00046    0.04053
 20 Cu   -0.00432   -0.06100   -0.01462
 21 Cu    0.01424   -0.00755   -0.04066
 22 Cu   -0.01491    0.01154   -0.07062
 23 Cu    0.00261   -0.00350   -0.00119
 24 Cu    0.00376   -0.00215   -0.00432
 25 Cu    0.00037   -0.00205   -0.00052
 26 Cu    0.00357   -0.00314   -0.00421
 27 Cu    0.01268   -0.00138   -0.00430
 28 Cu    0.01186   -0.00895   -0.00356
 29 Cu    0.00302    0.00270   -0.00478
 30 Cu   -0.00414    0.00118    0.04926
 31 Cu    0.00483   -0.00075    0.04168
 32 Cu    0.01444   -0.00073   -0.07737
 33 Cu    0.01566   -0.03456   -0.10138
 34 Cu    0.00450   -0.00270    0.00104
 35 Cu    0.00569   -0.00065   -0.00158
 36 Cu    0.02168    0.00757   -0.01770
 37 Cu    0.03198   -0.00091    0.00438
 38 Cu   -0.00125    0.00334    0.04361
 39 Cu    0.00414    0.00605    0.05032
 40 Cu    0.00007   -0.01636   -0.07192
 41 Cu    0.01559   -0.02351   -0.07769
 42 Cu    0.01010   -0.00739   -0.03772
 43 Cu    0.00070    0.00168   -0.00561
 44 Cu    0.00437    0.00080   -0.00324
 45 Cu    0.01586    0.00407   -0.00565
 46 Cu    0.00956    0.00666   -0.00702
 47 Cu    0.00889    0.00022   -0.00324
 48 H     0.02777    0.04601    0.04001
 49 H    -0.39349    0.08574   -0.23085
 50 H     0.04560    0.04996    0.03238
 51 H    -0.00247    0.00888   -0.00283
 52 H    -0.00026    0.01417   -0.00725
 53 H     0.00252   -0.01722    0.00990
 54 H    -0.00520   -0.01138    0.00116
 55 H     0.01364    0.01113    0.01447
 56 H    -0.00478    0.00611    0.01284
 57 H     0.00168   -0.00909   -0.00298
 58 H    -0.00010    0.00347    0.00719
 59 H     0.00188    0.00400    0.00953
 60 H     0.00244    0.00390   -0.00479
 61 H     0.00386    0.00033   -0.00306
 62 H     0.00754    0.00960    0.00979
 63 H    -0.00835    0.01747    0.00453
 64 H    -0.00173    0.00522    0.00115
 65 H     0.00293    0.00447   -0.00125
 66 O     0.06819    0.00657    0.02147
 67 O    -0.01371    0.02245    0.01371
 68 O     0.00825    0.01617   -0.00286
 69 O     0.00376    0.01248    0.01048
 70 O     0.01286   -0.00800    0.01263
 71 O    -0.00277    0.00635    0.00446
 72 O     0.00369    0.00174   -0.00442
 73 O     0.00263    0.00661    0.00109

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       OO       |  
 |    |         H   H  O |  
 |   H|O   H   O       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    H       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     1.162263    1.463665   14.199838    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451153    3.677900   14.180232    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.757407    1.465608   14.199976    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028201    3.680464   14.196064    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.328502    4.380226   16.366705    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.053053    2.180447   16.347384    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733759    4.411415   16.259704    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.483514    2.172879   16.280147    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740511    5.913641   14.190348    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.024947    8.130461   14.186727    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306194    5.886160   14.215551    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589107    8.137651   14.178976    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.599414    6.628289   16.269242    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.308509    8.827520   16.287990    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.030206    6.616252   16.302351    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308744    1.452942   14.194016    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.592866    3.683382   14.176920    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.191007    4.414380   16.249406    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.632444    2.157803   16.310692    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167314    5.912519   14.184499    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456464    8.131573   14.176871    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.746102    8.854037   16.264565    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.455310    6.635479   16.292393    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173380    8.846650   16.254634    ( 0.0000,  0.0000,  0.0000)
  48 H      0.388530    1.871685   19.767319    ( 0.0000,  0.0000,  0.0000)
  49 H      6.716388    3.041045   17.362842    ( 0.0000,  0.0000,  0.0000)
  50 H      6.672847    2.564675   20.043881    ( 0.0000,  0.0000,  0.0000)
  51 H      3.001490    4.667281   19.665439    ( 0.0000,  0.0000,  0.0000)
  52 H      4.176729    4.544194   18.591468    ( 0.0000,  0.0000,  0.0000)
  53 H      0.736066    3.988998   19.689025    ( 0.0000,  0.0000,  0.0000)
  54 H      1.361261    4.906615   18.543772    ( 0.0000,  0.0000,  0.0000)
  55 H      4.732078    1.514662   20.257771    ( 0.0000,  0.0000,  0.0000)
  56 H      4.643197    3.093408   20.293814    ( 0.0000,  0.0000,  0.0000)
  57 H      0.370906    6.180039   19.674985    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356587    7.069898   18.567459    ( 0.0000,  0.0000,  0.0000)
  59 H      6.100320    6.830356   20.126153    ( 0.0000,  0.0000,  0.0000)
  60 H      3.013481    8.992681   19.654856    ( 0.0000,  0.0000,  0.0000)
  61 H      4.188597    8.931131   18.578402    ( 0.0000,  0.0000,  0.0000)
  62 H      0.800725    8.459933   19.701637    ( 0.0000,  0.0000,  0.0000)
  63 H      1.331275    9.385646   18.555395    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659224    5.901212   20.081787    ( 0.0000,  0.0000,  0.0000)
  65 H      4.606230    7.623908   20.096124    ( 0.0000,  0.0000,  0.0000)
  66 O      7.597481    2.721560   19.629197    ( 0.0000,  0.0000,  0.0000)
  67 O      4.020517    4.618512   19.581337    ( 0.0000,  0.0000,  0.0000)
  68 O      1.359940    0.386365   19.556327    ( 0.0000,  0.0000,  0.0000)
  69 O      5.162557    2.322436   20.653934    ( 0.0000,  0.0000,  0.0000)
  70 O      7.496589    7.025492   19.565857    ( 0.0000,  0.0000,  0.0000)
  71 O      4.030125    8.899252   19.571283    ( 0.0000,  0.0000,  0.0000)
  72 O      1.321058    4.856879   19.546897    ( 0.0000,  0.0000,  0.0000)
  73 O      5.108777    6.771903   20.473049    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:08:21  -5.39   +inf  -270.260799    3             
iter:   2  10:09:25  -6.68  -4.19  -270.260605    2             
iter:   3  10:10:28  -6.49  -4.31  -270.260562    2             
iter:   4  10:11:32  -6.16  -4.37  -270.260516    2             
iter:   5  10:12:36  -6.88  -4.52  -270.260492    2             
iter:   6  10:13:39  -6.89  -4.77  -270.260472    2             
iter:   7  10:14:43  -6.69  -4.94  -270.260485    2             
iter:   8  10:15:46  -8.06  -5.03  -270.260486    2             

Converged after 8 iterations.

Dipole moment: (40.768067, -2.552318, 0.063043) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.703926
Potential:     +456.451380
External:        +0.000000
XC:            -127.705912
Entropy (-ST):   -0.519188
Local:          +10.957565
--------------------------
Free energy:   -270.520080
Extrapolated:  -270.260486

Fermi level: -2.27330

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53134    0.23240
  0   296     -2.49969    0.22646
  0   297     -2.35675    0.17433
  0   298     -2.03200    0.02055

  1   295     -2.60713    0.24143
  1   296     -2.55445    0.23582
  1   297     -2.45103    0.21384
  1   298     -2.37810    0.18510



Forces in eV/Ang:
  0 Cu    0.00170   -0.00461    0.03628
  1 Cu   -0.00417   -0.00260    0.05030
  2 Cu    0.00349   -0.00105    0.03948
  3 Cu   -0.00027   -0.00237    0.02985
  4 Cu    0.00836   -0.01308   -0.05575
  5 Cu    0.00398    0.00607    0.03380
  6 Cu   -0.01358   -0.03213   -0.04846
  7 Cu    0.00323   -0.01950   -0.06376
  8 Cu    0.00662    0.00030    0.00143
  9 Cu    0.00773   -0.00165   -0.00435
 10 Cu    0.01567    0.00306    0.00855
 11 Cu    0.00136   -0.00289   -0.00726
 12 Cu   -0.00304    0.04260   -0.03077
 13 Cu    0.04015    0.01174    0.03451
 14 Cu    0.00434   -0.00068   -0.00373
 15 Cu    0.02061   -0.00100   -0.00403
 16 Cu   -0.00232    0.00265    0.04947
 17 Cu    0.00793   -0.00134    0.04059
 18 Cu    0.00617    0.00536    0.03329
 19 Cu   -0.01038    0.00085    0.04138
 20 Cu   -0.00483   -0.06139   -0.01502
 21 Cu    0.01364   -0.00751   -0.04114
 22 Cu   -0.01516    0.01151   -0.07143
 23 Cu    0.00228   -0.00338   -0.00181
 24 Cu    0.00396   -0.00136   -0.00424
 25 Cu    0.00046   -0.00197   -0.00122
 26 Cu    0.00378   -0.00156   -0.00375
 27 Cu    0.01182   -0.00136   -0.00277
 28 Cu    0.01200   -0.00881   -0.00359
 29 Cu    0.00397    0.00237   -0.00390
 30 Cu   -0.00400    0.00179    0.04816
 31 Cu    0.00487   -0.00103    0.04051
 32 Cu    0.01382   -0.00051   -0.07664
 33 Cu    0.01510   -0.03381   -0.10121
 34 Cu    0.00522   -0.00401    0.00065
 35 Cu    0.00635   -0.00111   -0.00195
 36 Cu    0.02142    0.00679   -0.01683
 37 Cu    0.03255   -0.00082    0.00509
 38 Cu   -0.00124    0.00282    0.04404
 39 Cu    0.00418    0.00653    0.05039
 40 Cu    0.00026   -0.01702   -0.07192
 41 Cu    0.01565   -0.02481   -0.07768
 42 Cu    0.01048   -0.00691   -0.03770
 43 Cu    0.00241    0.00144   -0.00592
 44 Cu    0.00450    0.00083   -0.00273
 45 Cu    0.01552    0.00477   -0.00483
 46 Cu    0.00945    0.00637   -0.00645
 47 Cu    0.00926    0.00043   -0.00389
 48 H     0.06902   -0.02181    0.05310
 49 H    -0.39378    0.08669   -0.22933
 50 H     0.07555    0.05234    0.02003
 51 H    -0.01495    0.01099   -0.00091
 52 H    -0.00412    0.01619    0.01684
 53 H     0.00662   -0.01409    0.00881
 54 H    -0.00471   -0.01132   -0.00405
 55 H     0.01473    0.01479    0.01550
 56 H    -0.01576    0.02104    0.00576
 57 H     0.00364   -0.01019   -0.00239
 58 H     0.00073    0.00297    0.01034
 59 H     0.00241    0.00359    0.00940
 60 H    -0.00919    0.00593   -0.00347
 61 H     0.00181    0.00068    0.00826
 62 H     0.01476    0.01950    0.00739
 63 H    -0.00828    0.01773    0.00173
 64 H    -0.00312    0.00459    0.00148
 65 H     0.00299    0.00415    0.00010
 66 O    -0.00684    0.07462    0.02171
 67 O     0.00426    0.01896   -0.01303
 68 O     0.00295   -0.00260    0.00172
 69 O     0.01735   -0.00547    0.01272
 70 O     0.01037   -0.00549    0.00832
 71 O     0.01250    0.00520   -0.00846
 72 O    -0.00123   -0.00273    0.00132
 73 O     0.00342    0.00764    0.00082

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H   O       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    H       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     1.162204    1.463813   14.199842    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451157    3.678019   14.180271    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.757450    1.465727   14.200070    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028235    3.680474   14.196239    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.328506    4.380435   16.366849    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.053121    2.180394   16.347578    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733832    4.411361   16.259772    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.483552    2.172867   16.280137    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740344    5.913599   14.190354    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.024859    8.130449   14.186741    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305974    5.886189   14.215596    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588946    8.137648   14.178999    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.599404    6.628323   16.269266    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.308439    8.827446   16.288072    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.030047    6.616324   16.302427    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308674    1.452945   14.194088    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.592743    3.683524   14.176944    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.191060    4.414384   16.249380    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.632472    2.157875   16.310433    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167075    5.912555   14.184498    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456321    8.131683   14.176876    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.746029    8.854056   16.264469    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.455192    6.635592   16.292284    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173250    8.846743   16.254567    ( 0.0000,  0.0000,  0.0000)
  48 H      0.388292    1.871042   19.766196    ( 0.0000,  0.0000,  0.0000)
  49 H      6.716510    3.041396   17.362505    ( 0.0000,  0.0000,  0.0000)
  50 H      6.673161    2.564390   20.044045    ( 0.0000,  0.0000,  0.0000)
  51 H      3.001684    4.666924   19.665265    ( 0.0000,  0.0000,  0.0000)
  52 H      4.176914    4.544663   18.591111    ( 0.0000,  0.0000,  0.0000)
  53 H      0.736495    3.987975   19.688880    ( 0.0000,  0.0000,  0.0000)
  54 H      1.361168    4.906030   18.543624    ( 0.0000,  0.0000,  0.0000)
  55 H      4.732191    1.514922   20.258253    ( 0.0000,  0.0000,  0.0000)
  56 H      4.643656    3.093632   20.294019    ( 0.0000,  0.0000,  0.0000)
  57 H      0.370654    6.179229   19.674686    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356529    7.070009   18.567695    ( 0.0000,  0.0000,  0.0000)
  59 H      6.100278    6.830529   20.126432    ( 0.0000,  0.0000,  0.0000)
  60 H      3.013654    8.992622   19.654795    ( 0.0000,  0.0000,  0.0000)
  61 H      4.188691    8.931070   18.578268    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801255    8.459991   19.701964    ( 0.0000,  0.0000,  0.0000)
  63 H      1.331886    9.385165   18.555197    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659181    5.901474   20.081661    ( 0.0000,  0.0000,  0.0000)
  65 H      4.606231    7.624191   20.095824    ( 0.0000,  0.0000,  0.0000)
  66 O      7.598551    2.720614   19.629579    ( 0.0000,  0.0000,  0.0000)
  67 O      4.020495    4.618994   19.581408    ( 0.0000,  0.0000,  0.0000)
  68 O      1.360303    0.386610   19.556132    ( 0.0000,  0.0000,  0.0000)
  69 O      5.162655    2.322724   20.654319    ( 0.0000,  0.0000,  0.0000)
  70 O      7.496861    7.025029   19.566091    ( 0.0000,  0.0000,  0.0000)
  71 O      4.030158    8.899495   19.571345    ( 0.0000,  0.0000,  0.0000)
  72 O      1.321091    4.856357   19.546642    ( 0.0000,  0.0000,  0.0000)
  73 O      5.108692    6.772188   20.472989    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:17:50  -5.22   +inf  -270.260911    3             
iter:   2  10:18:54  -6.38  -4.15  -270.260685    2             
iter:   3  10:19:57  -6.79  -4.25  -270.260526    2             
iter:   4  10:21:01  -5.66  -4.47  -270.260462    2             
iter:   5  10:22:05  -7.17  -4.68  -270.260410    2             
iter:   6  10:23:08  -7.33  -4.87  -270.260406    2             
iter:   7  10:24:12  -7.39  -5.04  -270.260411    2             
iter:   8  10:25:15  -7.91  -5.14  -270.260411    2             

Converged after 8 iterations.

Dipole moment: (40.728835, -2.564661, 0.062983) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.659305
Potential:     +456.417398
External:        +0.000000
XC:            -127.715121
Entropy (-ST):   -0.519201
Local:          +10.956218
--------------------------
Free energy:   -270.520011
Extrapolated:  -270.260411

Fermi level: -2.27361

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53171    0.23241
  0   296     -2.50004    0.22647
  0   297     -2.35702    0.17431
  0   298     -2.03229    0.02054

  1   295     -2.60742    0.24143
  1   296     -2.55473    0.23582
  1   297     -2.45129    0.21382
  1   298     -2.37838    0.18508



Forces in eV/Ang:
  0 Cu    0.00203   -0.00480    0.03665
  1 Cu   -0.00431   -0.00245    0.05009
  2 Cu    0.00331   -0.00127    0.04044
  3 Cu   -0.00004   -0.00205    0.03067
  4 Cu    0.00796   -0.01384   -0.05564
  5 Cu    0.00411    0.00635    0.03339
  6 Cu   -0.01373   -0.03231   -0.04856
  7 Cu    0.00260   -0.01947   -0.06415
  8 Cu    0.00728    0.00036   -0.00099
  9 Cu    0.00768   -0.00232   -0.00551
 10 Cu    0.01553    0.00314    0.00626
 11 Cu    0.00101   -0.00309   -0.00839
 12 Cu   -0.00326    0.04202   -0.03297
 13 Cu    0.04124    0.01240    0.03362
 14 Cu    0.00384    0.00034   -0.00539
 15 Cu    0.02002   -0.00090   -0.00487
 16 Cu   -0.00243    0.00309    0.04785
 17 Cu    0.00768   -0.00164    0.03969
 18 Cu    0.00622    0.00559    0.03175
 19 Cu   -0.01018    0.00054    0.04003
 20 Cu   -0.00463   -0.06105   -0.01512
 21 Cu    0.01383   -0.00775   -0.04085
 22 Cu   -0.01530    0.01164   -0.07131
 23 Cu    0.00291   -0.00253   -0.00195
 24 Cu    0.00337   -0.00193   -0.00529
 25 Cu    0.00111   -0.00169   -0.00124
 26 Cu    0.00432   -0.00237   -0.00514
 27 Cu    0.01191   -0.00116   -0.00476
 28 Cu    0.01198   -0.00820   -0.00440
 29 Cu    0.00359    0.00230   -0.00594
 30 Cu   -0.00414    0.00137    0.04845
 31 Cu    0.00481   -0.00087    0.04084
 32 Cu    0.01426   -0.00062   -0.07756
 33 Cu    0.01556   -0.03420   -0.10164
 34 Cu    0.00490   -0.00298   -0.00037
 35 Cu    0.00662   -0.00147   -0.00280
 36 Cu    0.02142    0.00755   -0.01831
 37 Cu    0.03165   -0.00066    0.00645
 38 Cu   -0.00118    0.00317    0.04303
 39 Cu    0.00423    0.00613    0.04970
 40 Cu   -0.00001   -0.01633   -0.07231
 41 Cu    0.01540   -0.02370   -0.07795
 42 Cu    0.00990   -0.00725   -0.03813
 43 Cu    0.00241    0.00184   -0.00642
 44 Cu    0.00507    0.00019   -0.00436
 45 Cu    0.01575    0.00439   -0.00510
 46 Cu    0.00996    0.00590   -0.00738
 47 Cu    0.00931    0.00003   -0.00396
 48 H     0.09214   -0.05982    0.06135
 49 H    -0.39270    0.08419   -0.22802
 50 H     0.09135    0.05330    0.01403
 51 H    -0.02381    0.01308    0.00060
 52 H    -0.00659    0.01739    0.03326
 53 H     0.00940   -0.01071    0.00827
 54 H    -0.00422   -0.01120   -0.00757
 55 H     0.01405    0.01461    0.01477
 56 H    -0.02011    0.02625    0.00312
 57 H     0.00597   -0.01142   -0.00147
 58 H     0.00172    0.00239    0.01361
 59 H     0.00348    0.00316    0.00909
 60 H    -0.01510    0.00761   -0.00248
 61 H     0.00080    0.00131    0.01516
 62 H     0.01796    0.02386    0.00587
 63 H    -0.00862    0.01782   -0.00112
 64 H    -0.00396    0.00453    0.00216
 65 H     0.00314    0.00432    0.00144
 66 O    -0.05327    0.11823    0.02155
 67 O     0.01809    0.01492   -0.03153
 68 O    -0.00110   -0.01273    0.00679
 69 O     0.02371   -0.01183    0.01357
 70 O     0.00775   -0.00205    0.00465
 71 O     0.02173    0.00410   -0.01667
 72 O    -0.00428   -0.00667    0.00737
 73 O     0.00265    0.00749    0.00129

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H   O       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    H       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     1.162144    1.463983   14.199825    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451158    3.678149   14.180307    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.757493    1.465863   14.200160    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028271    3.680482   14.196428    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.328510    4.380681   16.367007    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.053208    2.180337   16.347808    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733913    4.411308   16.259857    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.483597    2.172858   16.280119    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740149    5.913562   14.190360    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.024747    8.130434   14.186749    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305723    5.886228   14.215649    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588765    8.137648   14.179016    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.599388    6.628362   16.269291    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.308356    8.827365   16.288168    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029864    6.616402   16.302512    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308594    1.452947   14.194161    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.592609    3.683685   14.176962    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.191126    4.414395   16.249335    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.632501    2.157959   16.310128    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166806    5.912601   14.184489    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456159    8.131808   14.176865    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745943    8.854080   16.264368    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.455061    6.635716   16.292152    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173099    8.846846   16.254486    ( 0.0000,  0.0000,  0.0000)
  48 H      0.388457    1.869535   19.764967    ( 0.0000,  0.0000,  0.0000)
  49 H      6.716629    3.041763   17.362124    ( 0.0000,  0.0000,  0.0000)
  50 H      6.673860    2.564094   20.044107    ( 0.0000,  0.0000,  0.0000)
  51 H      3.001775    4.666531   19.665076    ( 0.0000,  0.0000,  0.0000)
  52 H      4.177101    4.545230   18.590959    ( 0.0000,  0.0000,  0.0000)
  53 H      0.737043    3.986815   19.688697    ( 0.0000,  0.0000,  0.0000)
  54 H      1.361074    4.905329   18.543379    ( 0.0000,  0.0000,  0.0000)
  55 H      4.732341    1.515275   20.258840    ( 0.0000,  0.0000,  0.0000)
  56 H      4.644073    3.094064   20.294185    ( 0.0000,  0.0000,  0.0000)
  57 H      0.370380    6.178272   19.674345    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356476    7.070133   18.568011    ( 0.0000,  0.0000,  0.0000)
  59 H      6.100241    6.830726   20.126755    ( 0.0000,  0.0000,  0.0000)
  60 H      3.013738    8.992607   19.654746    ( 0.0000,  0.0000,  0.0000)
  61 H      4.188789    8.931022   18.578240    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801950    8.460169   19.702319    ( 0.0000,  0.0000,  0.0000)
  63 H      1.332641    9.384560   18.554898    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659110    5.901780   20.081521    ( 0.0000,  0.0000,  0.0000)
  65 H      4.606239    7.624524   20.095492    ( 0.0000,  0.0000,  0.0000)
  66 O      7.598923    2.720258   19.629979    ( 0.0000,  0.0000,  0.0000)
  67 O      4.020674    4.619495   19.581205    ( 0.0000,  0.0000,  0.0000)
  68 O      1.360667    0.386695   19.555926    ( 0.0000,  0.0000,  0.0000)
  69 O      5.162931    2.322858   20.654799    ( 0.0000,  0.0000,  0.0000)
  70 O      7.497174    7.024505   19.566345    ( 0.0000,  0.0000,  0.0000)
  71 O      4.030381    8.899765   19.571274    ( 0.0000,  0.0000,  0.0000)
  72 O      1.321081    4.855689   19.546408    ( 0.0000,  0.0000,  0.0000)
  73 O      5.108603    6.772537   20.472909    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:27:19  -5.41   +inf  -270.261421    2             
iter:   2  10:28:23  -5.66  -3.81  -270.260930    2             
iter:   3  10:29:26  -6.53  -3.89  -270.260618    2             
iter:   4  10:30:30  -6.20  -4.55  -270.260600    2             
iter:   5  10:31:34  -6.71  -4.68  -270.260607    2             
iter:   6  10:32:37  -7.40  -4.76  -270.260592    2             

Converged after 6 iterations.

Dipole moment: (40.721088, -2.584999, 0.061464) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.694639
Potential:     +456.450698
External:        +0.000000
XC:            -127.710808
Entropy (-ST):   -0.519193
Local:          +10.953753
--------------------------
Free energy:   -270.520189
Extrapolated:  -270.260592

Fermi level: -2.27455

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53257    0.23239
  0   296     -2.50098    0.22647
  0   297     -2.35792    0.17429
  0   298     -2.03324    0.02055

  1   295     -2.60838    0.24143
  1   296     -2.55570    0.23582
  1   297     -2.45230    0.21385
  1   298     -2.37933    0.18509



Forces in eV/Ang:
  0 Cu    0.00217   -0.00494    0.03733
  1 Cu   -0.00423   -0.00228    0.05073
  2 Cu    0.00315   -0.00135    0.04121
  3 Cu   -0.00003   -0.00188    0.03143
  4 Cu    0.00805   -0.01389   -0.05450
  5 Cu    0.00424    0.00658    0.03424
  6 Cu   -0.01407   -0.03237   -0.04767
  7 Cu    0.00239   -0.01925   -0.06330
  8 Cu    0.00787   -0.00024   -0.00121
  9 Cu    0.00801   -0.00272   -0.00478
 10 Cu    0.01513    0.00280    0.00616
 11 Cu    0.00023   -0.00308   -0.00849
 12 Cu   -0.00396    0.04252   -0.03336
 13 Cu    0.04085    0.01230    0.03582
 14 Cu    0.00291    0.00063   -0.00438
 15 Cu    0.01931   -0.00065   -0.00110
 16 Cu   -0.00252    0.00322    0.04803
 17 Cu    0.00759   -0.00173    0.03985
 18 Cu    0.00635    0.00575    0.03208
 19 Cu   -0.01011    0.00037    0.04023
 20 Cu   -0.00476   -0.06090   -0.01465
 21 Cu    0.01363   -0.00813   -0.03973
 22 Cu   -0.01562    0.01158   -0.07077
 23 Cu    0.00326   -0.00229   -0.00065
 24 Cu    0.00293   -0.00201   -0.00444
 25 Cu    0.00136   -0.00138   -0.00044
 26 Cu    0.00489   -0.00235   -0.00436
 27 Cu    0.01219   -0.00051   -0.00247
 28 Cu    0.01267   -0.00681   -0.00128
 29 Cu    0.00337    0.00245   -0.00535
 30 Cu   -0.00411    0.00127    0.04903
 31 Cu    0.00474   -0.00078    0.04153
 32 Cu    0.01430   -0.00053   -0.07700
 33 Cu    0.01571   -0.03421   -0.10094
 34 Cu    0.00484   -0.00272    0.00013
 35 Cu    0.00702   -0.00209   -0.00237
 36 Cu    0.02193    0.00785   -0.01603
 37 Cu    0.03188   -0.00219    0.01126
 38 Cu   -0.00123    0.00333    0.04326
 39 Cu    0.00425    0.00600    0.05003
 40 Cu    0.00004   -0.01601   -0.07172
 41 Cu    0.01513   -0.02347   -0.07693
 42 Cu    0.00986   -0.00733   -0.03756
 43 Cu    0.00354    0.00200   -0.00532
 44 Cu    0.00568   -0.00025   -0.00383
 45 Cu    0.01564    0.00444   -0.00232
 46 Cu    0.01012    0.00543   -0.00538
 47 Cu    0.00905    0.00025   -0.00057
 48 H     0.08010   -0.03870    0.05891
 49 H    -0.39204    0.08241   -0.22618
 50 H     0.08147    0.05157    0.02007
 51 H    -0.02320    0.01426    0.00101
 52 H    -0.00585    0.01701    0.03168
 53 H     0.00922   -0.00868    0.00894
 54 H    -0.00407   -0.01152   -0.00648
 55 H     0.01146    0.01093    0.01261
 56 H    -0.01408    0.01714    0.00728
 57 H     0.00744   -0.01190   -0.00043
 58 H     0.00266    0.00184    0.01579
 59 H     0.00491    0.00277    0.00882
 60 H    -0.00992    0.00860   -0.00222
 61 H     0.00166    0.00247    0.01319
 62 H     0.01372    0.01779    0.00620
 63 H    -0.00891    0.01743   -0.00286
 64 H    -0.00378    0.00526    0.00310
 65 H     0.00350    0.00522    0.00249
 66 O    -0.02885    0.09802    0.01873
 67 O     0.01746    0.01052   -0.02951
 68 O    -0.00217   -0.00524    0.00506
 69 O     0.01701    0.00278    0.00939
 70 O     0.00731    0.00166    0.00240
 71 O     0.01699    0.00388   -0.01525
 72 O    -0.00313   -0.00592    0.00838
 73 O     0.00010    0.00593    0.00304

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H   O       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    H       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     1.162088    1.464172   14.199778    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451159    3.678287   14.180344    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.757534    1.466016   14.200247    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028303    3.680486   14.196633    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.328510    4.380970   16.367181    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.053318    2.180275   16.348106    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733997    4.411258   16.259972    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.483647    2.172854   16.280125    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.739928    5.913531   14.190377    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.024605    8.130415   14.186756    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305436    5.886280   14.215718    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588564    8.137653   14.179032    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.599368    6.628413   16.269337    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.308266    8.827285   16.288310    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029653    6.616486   16.302612    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308499    1.452951   14.194237    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.592466    3.683862   14.176975    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.191213    4.414417   16.249287    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.632535    2.158043   16.309807    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166514    5.912660   14.184477    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455981    8.131947   14.176838    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745842    8.854109   16.264288    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.454915    6.635850   16.292011    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172924    8.846960   16.254418    ( 0.0000,  0.0000,  0.0000)
  48 H      0.388987    1.867191   19.763570    ( 0.0000,  0.0000,  0.0000)
  49 H      6.716733    3.042119   17.361706    ( 0.0000,  0.0000,  0.0000)
  50 H      6.674921    2.563775   20.044095    ( 0.0000,  0.0000,  0.0000)
  51 H      3.001747    4.666101   19.664873    ( 0.0000,  0.0000,  0.0000)
  52 H      4.177299    4.545899   18.591042    ( 0.0000,  0.0000,  0.0000)
  53 H      0.737731    3.985515   19.688473    ( 0.0000,  0.0000,  0.0000)
  54 H      1.360984    4.904488   18.543023    ( 0.0000,  0.0000,  0.0000)
  55 H      4.732512    1.515702   20.259535    ( 0.0000,  0.0000,  0.0000)
  56 H      4.644492    3.094660   20.294345    ( 0.0000,  0.0000,  0.0000)
  57 H      0.370097    6.177140   19.673967    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356435    7.070268   18.568447    ( 0.0000,  0.0000,  0.0000)
  59 H      6.100226    6.830947   20.127122    ( 0.0000,  0.0000,  0.0000)
  60 H      3.013764    8.992664   19.654717    ( 0.0000,  0.0000,  0.0000)
  61 H      4.188903    8.931003   18.578322    ( 0.0000,  0.0000,  0.0000)
  62 H      0.802802    8.460446   19.702707    ( 0.0000,  0.0000,  0.0000)
  63 H      1.333576    9.383790   18.554451    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659006    5.902140   20.081374    ( 0.0000,  0.0000,  0.0000)
  65 H      4.606259    7.624922   20.095133    ( 0.0000,  0.0000,  0.0000)
  66 O      7.598661    2.720435   19.630355    ( 0.0000,  0.0000,  0.0000)
  67 O      4.021089    4.619970   19.580694    ( 0.0000,  0.0000,  0.0000)
  68 O      1.361019    0.386664   19.555680    ( 0.0000,  0.0000,  0.0000)
  69 O      5.163354    2.322942   20.655366    ( 0.0000,  0.0000,  0.0000)
  70 O      7.497529    7.023944   19.566604    ( 0.0000,  0.0000,  0.0000)
  71 O      4.030786    8.900065   19.571059    ( 0.0000,  0.0000,  0.0000)
  72 O      1.321032    4.854852   19.546208    ( 0.0000,  0.0000,  0.0000)
  73 O      5.108490    6.772945   20.472820    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:36:48  -5.04   +inf  -270.262122    3             
iter:   2  10:37:52  -5.47  -3.71  -270.261762    2             
iter:   3  10:38:55  -6.27  -3.77  -270.260955    2             
iter:   4  10:39:59  -5.41  -4.31  -270.260886    3             
iter:   5  10:41:02  -6.85  -4.42  -270.260855    2             
iter:   6  10:42:06  -6.47  -4.55  -270.260782    2             
iter:   7  10:43:09  -6.59  -4.77  -270.260781    2             
iter:   8  10:44:13  -7.81  -4.91  -270.260775    2             

Converged after 8 iterations.

Dipole moment: (40.741381, -2.614741, 0.061646) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.666005
Potential:     +456.420271
External:        +0.000000
XC:            -127.707407
Entropy (-ST):   -0.519210
Local:          +10.951971
--------------------------
Free energy:   -270.520380
Extrapolated:  -270.260775

Fermi level: -2.27489

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53284    0.23238
  0   296     -2.50139    0.22648
  0   297     -2.35830    0.17430
  0   298     -2.03361    0.02055

  1   295     -2.60869    0.24143
  1   296     -2.55604    0.23582
  1   297     -2.45250    0.21380
  1   298     -2.37961    0.18506



Forces in eV/Ang:
  0 Cu    0.00159   -0.00455    0.03499
  1 Cu   -0.00431   -0.00257    0.04908
  2 Cu    0.00366   -0.00101    0.03811
  3 Cu   -0.00024   -0.00243    0.02856
  4 Cu    0.00858   -0.01295   -0.05552
  5 Cu    0.00424    0.00663    0.03340
  6 Cu   -0.01401   -0.03220   -0.04848
  7 Cu    0.00286   -0.01927   -0.06398
  8 Cu    0.00737   -0.00126   -0.00095
  9 Cu    0.00721   -0.00293   -0.00578
 10 Cu    0.01471    0.00172    0.00617
 11 Cu    0.00030   -0.00277   -0.00989
 12 Cu   -0.00344    0.04260   -0.03529
 13 Cu    0.03988    0.01320    0.03211
 14 Cu    0.00270    0.00096   -0.00713
 15 Cu    0.01998   -0.00031   -0.00279
 16 Cu   -0.00226    0.00268    0.04814
 17 Cu    0.00789   -0.00145    0.03925
 18 Cu    0.00616    0.00528    0.03188
 19 Cu   -0.01027    0.00078    0.03997
 20 Cu   -0.00515   -0.06138   -0.01586
 21 Cu    0.01331   -0.00794   -0.04123
 22 Cu   -0.01593    0.01176   -0.07265
 23 Cu    0.00324   -0.00204   -0.00176
 24 Cu    0.00356   -0.00075   -0.00489
 25 Cu    0.00196   -0.00146   -0.00163
 26 Cu    0.00492   -0.00064   -0.00499
 27 Cu    0.01033   -0.00143   -0.00380
 28 Cu    0.01211   -0.00762   -0.00516
 29 Cu    0.00498    0.00185   -0.00670
 30 Cu   -0.00403    0.00171    0.04682
 31 Cu    0.00498   -0.00093    0.03916
 32 Cu    0.01375   -0.00038   -0.07689
 33 Cu    0.01505   -0.03335   -0.10174
 34 Cu    0.00567   -0.00426   -0.00113
 35 Cu    0.00742   -0.00239   -0.00342
 36 Cu    0.02071    0.00745   -0.01661
 37 Cu    0.03166   -0.00059    0.01036
 38 Cu   -0.00128    0.00281    0.04250
 39 Cu    0.00413    0.00654    0.04887
 40 Cu   -0.00008   -0.01667   -0.07275
 41 Cu    0.01521   -0.02461   -0.07818
 42 Cu    0.00977   -0.00678   -0.03856
 43 Cu    0.00479    0.00184   -0.00665
 44 Cu    0.00571   -0.00017   -0.00432
 45 Cu    0.01544    0.00470   -0.00525
 46 Cu    0.01031    0.00477   -0.00643
 47 Cu    0.00991    0.00012   -0.00431
 48 H     0.03590    0.03755    0.04814
 49 H    -0.39241    0.08351   -0.22434
 50 H     0.04798    0.04849    0.03623
 51 H    -0.01099    0.01538   -0.00046
 52 H    -0.00161    0.01517    0.00921
 53 H     0.00455   -0.00812    0.01062
 54 H    -0.00397   -0.01193   -0.00130
 55 H     0.00828    0.00512    0.00972
 56 H    -0.00223   -0.00013    0.01515
 57 H     0.00761   -0.01021    0.00042
 58 H     0.00264    0.00123    0.01354
 59 H     0.00538    0.00201    0.00819
 60 H     0.00366    0.00853   -0.00280
 61 H     0.00423    0.00364    0.00055
 62 H     0.00459    0.00460    0.00739
 63 H    -0.00928    0.01584   -0.00111
 64 H    -0.00266    0.00596    0.00339
 65 H     0.00409    0.00613    0.00308
 66 O     0.04852    0.02620    0.01205
 67 O    -0.00059    0.01273   -0.00288
 68 O     0.00540    0.00892    0.00536
 69 O     0.00286    0.02304    0.00538
 70 O     0.00555    0.00177    0.00352
 71 O     0.00028    0.00285   -0.00023
 72 O     0.00480   -0.00432    0.00254
 73 O    -0.00060    0.00289    0.00369

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
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 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H   O       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    H       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     1.162035    1.464376   14.199687    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451153    3.678434   14.180370    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.757564    1.466176   14.200328    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028329    3.680490   14.196843    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.328515    4.381316   16.367358    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.053451    2.180213   16.348455    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.734085    4.411217   16.260095    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.483714    2.172861   16.280146    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.739666    5.913514   14.190395    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.024426    8.130405   14.186758    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305109    5.886347   14.215796    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588336    8.137687   14.179035    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.599319    6.628466   16.269399    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.308157    8.827194   16.288469    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029427    6.616568   16.302715    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308395    1.452933   14.194299    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.592318    3.684058   14.176966    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.191320    4.414452   16.249224    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.632578    2.158146   16.309443    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166206    5.912736   14.184443    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455780    8.132107   14.176780    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745714    8.854149   16.264201    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.454754    6.635987   16.291840    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172727    8.847085   16.254315    ( 0.0000,  0.0000,  0.0000)
  48 H      0.389418    1.864681   19.761728    ( 0.0000,  0.0000,  0.0000)
  49 H      6.716794    3.042438   17.361265    ( 0.0000,  0.0000,  0.0000)
  50 H      6.676032    2.563387   20.044188    ( 0.0000,  0.0000,  0.0000)
  51 H      3.001711    4.665620   19.664628    ( 0.0000,  0.0000,  0.0000)
  52 H      4.177574    4.546676   18.591170    ( 0.0000,  0.0000,  0.0000)
  53 H      0.738558    3.984027   19.688202    ( 0.0000,  0.0000,  0.0000)
  54 H      1.360909    4.903433   18.542571    ( 0.0000,  0.0000,  0.0000)
  55 H      4.732674    1.516149   20.260352    ( 0.0000,  0.0000,  0.0000)
  56 H      4.645076    3.095245   20.294614    ( 0.0000,  0.0000,  0.0000)
  57 H      0.369808    6.175780   19.673550    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356416    7.070411   18.569035    ( 0.0000,  0.0000,  0.0000)
  59 H      6.100256    6.831189   20.127539    ( 0.0000,  0.0000,  0.0000)
  60 H      3.013895    8.992846   19.654714    ( 0.0000,  0.0000,  0.0000)
  61 H      4.189078    8.931057   18.578398    ( 0.0000,  0.0000,  0.0000)
  62 H      0.803751    8.460705   19.703156    ( 0.0000,  0.0000,  0.0000)
  63 H      1.334793    9.382729   18.553786    ( 0.0000,  0.0000,  0.0000)
  64 H      4.658873    5.902590   20.081226    ( 0.0000,  0.0000,  0.0000)
  65 H      4.606306    7.625424   20.094744    ( 0.0000,  0.0000,  0.0000)
  66 O      7.598499    2.720412   19.630562    ( 0.0000,  0.0000,  0.0000)
  67 O      4.021610    4.620423   19.580093    ( 0.0000,  0.0000,  0.0000)
  68 O      1.361451    0.386673   19.555362    ( 0.0000,  0.0000,  0.0000)
  69 O      5.163789    2.323245   20.656021    ( 0.0000,  0.0000,  0.0000)
  70 O      7.497925    7.023335   19.566889    ( 0.0000,  0.0000,  0.0000)
  71 O      4.031232    8.900401   19.570844    ( 0.0000,  0.0000,  0.0000)
  72 O      1.321038    4.853789   19.545973    ( 0.0000,  0.0000,  0.0000)
  73 O      5.108335    6.773394   20.472723    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:46:17  -5.01   +inf  -270.261940    3             
iter:   2  10:47:21  -5.70  -3.79  -270.261180    2             
iter:   3  10:48:24  -6.39  -3.89  -270.260860    2             
iter:   4  10:49:28  -5.45  -4.26  -270.260739    3             
iter:   5  10:50:31  -6.67  -4.40  -270.260738    2             
iter:   6  10:51:35  -6.51  -4.58  -270.260667    2             
iter:   7  10:52:38  -6.43  -4.73  -270.260655    2             
iter:   8  10:53:42  -7.79  -4.91  -270.260659    2             

Converged after 8 iterations.

Dipole moment: (40.759034, -2.649346, 0.060433) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.728787
Potential:     +456.471803
External:        +0.000000
XC:            -127.695909
Entropy (-ST):   -0.519186
Local:          +10.951827
--------------------------
Free energy:   -270.520252
Extrapolated:  -270.260659

Fermi level: -2.27542

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53342    0.23239
  0   296     -2.50195    0.22649
  0   297     -2.35880    0.17429
  0   298     -2.03414    0.02055

  1   295     -2.60921    0.24143
  1   296     -2.55658    0.23582
  1   297     -2.45315    0.21384
  1   298     -2.38015    0.18507



Forces in eV/Ang:
  0 Cu    0.00216   -0.00489    0.03703
  1 Cu   -0.00422   -0.00237    0.05039
  2 Cu    0.00316   -0.00128    0.04094
  3 Cu   -0.00009   -0.00195    0.03120
  4 Cu    0.00821   -0.01368   -0.05397
  5 Cu    0.00433    0.00696    0.03377
  6 Cu   -0.01426   -0.03243   -0.04718
  7 Cu    0.00238   -0.01924   -0.06310
  8 Cu    0.00806   -0.00119   -0.00173
  9 Cu    0.00751   -0.00367   -0.00523
 10 Cu    0.01474    0.00192    0.00546
 11 Cu   -0.00018   -0.00291   -0.00957
 12 Cu   -0.00327    0.04175   -0.03697
 13 Cu    0.04080    0.01372    0.03229
 14 Cu    0.00162    0.00177   -0.00826
 15 Cu    0.01859   -0.00041   -0.00160
 16 Cu   -0.00243    0.00316    0.04769
 17 Cu    0.00760   -0.00170    0.03963
 18 Cu    0.00629    0.00570    0.03167
 19 Cu   -0.01008    0.00040    0.03986
 20 Cu   -0.00492   -0.06090   -0.01471
 21 Cu    0.01343   -0.00830   -0.03914
 22 Cu   -0.01623    0.01190   -0.07090
 23 Cu    0.00439   -0.00154   -0.00036
 24 Cu    0.00324   -0.00152   -0.00422
 25 Cu    0.00301   -0.00108   -0.00044
 26 Cu    0.00551   -0.00216   -0.00454
 27 Cu    0.01111   -0.00102   -0.00405
 28 Cu    0.01243   -0.00640   -0.00393
 29 Cu    0.00436    0.00235   -0.00719
 30 Cu   -0.00408    0.00129    0.04877
 31 Cu    0.00480   -0.00083    0.04127
 32 Cu    0.01408   -0.00054   -0.07711
 33 Cu    0.01552   -0.03368   -0.10109
 34 Cu    0.00522   -0.00256   -0.00039
 35 Cu    0.00756   -0.00295   -0.00247
 36 Cu    0.02050    0.00827   -0.01594
 37 Cu    0.03139   -0.00110    0.01324
 38 Cu   -0.00123    0.00325    0.04287
 39 Cu    0.00422    0.00602    0.04965
 40 Cu   -0.00053   -0.01587   -0.07207
 41 Cu    0.01494   -0.02348   -0.07717
 42 Cu    0.00918   -0.00722   -0.03791
 43 Cu    0.00442    0.00225   -0.00547
 44 Cu    0.00636   -0.00102   -0.00406
 45 Cu    0.01541    0.00434   -0.00328
 46 Cu    0.01055    0.00458   -0.00475
 47 Cu    0.01011   -0.00001   -0.00068
 48 H    -0.00463    0.10805    0.03755
 49 H    -0.39120    0.08019   -0.22298
 50 H     0.01810    0.04558    0.05066
 51 H     0.00505    0.01610   -0.00250
 52 H     0.00339    0.01301   -0.01838
 53 H    -0.00135   -0.00980    0.01268
 54 H    -0.00386   -0.01237    0.00643
 55 H     0.00784    0.00493    0.00920
 56 H     0.00472   -0.00969    0.01922
 57 H     0.00619   -0.00585    0.00098
 58 H     0.00243    0.00106    0.00753
 59 H     0.00443    0.00118    0.00806
 60 H     0.01605    0.00842   -0.00339
 61 H     0.00677    0.00495   -0.01153
 62 H    -0.00340   -0.00725    0.00786
 63 H    -0.00951    0.01343    0.00387
 64 H    -0.00167    0.00615    0.00317
 65 H     0.00469    0.00664    0.00365
 66 O     0.12512   -0.04549    0.00508
 67 O    -0.02484    0.01481    0.02995
 68 O     0.01117    0.02155   -0.00172
 69 O    -0.00776    0.03235    0.00028
 70 O     0.00801   -0.00069    0.00874
 71 O    -0.01462    0.00296    0.01352
 72 O     0.01231    0.00276   -0.00621
 73 O    -0.00003    0.00164    0.00456

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       OO       |  
 |    |         H   H  O |  
 |   H|O   H   O       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    H       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     1.161995    1.464593   14.199541    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451147    3.678577   14.180392    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.757589    1.466346   14.200395    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028346    3.680487   14.197063    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.328534    4.381698   16.367516    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.053628    2.180159   16.348863    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.734164    4.411193   16.260209    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.483782    2.172877   16.280195    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.739388    5.913517   14.190432    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.024211    8.130393   14.186765    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304761    5.886433   14.215899    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588093    8.137728   14.179034    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.599256    6.628520   16.269470    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.308038    8.827106   16.288660    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029184    6.616652   16.302813    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308275    1.452916   14.194355    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.592171    3.684262   14.176945    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.191447    4.414509   16.249153    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.632633    2.158256   16.309069    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165885    5.912834   14.184400    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455570    8.132275   14.176692    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745565    8.854196   16.264134    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.454588    6.636124   16.291663    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172515    8.847216   16.254227    ( 0.0000,  0.0000,  0.0000)
  48 H      0.389162    1.863027   19.759276    ( 0.0000,  0.0000,  0.0000)
  49 H      6.716752    3.042648   17.360796    ( 0.0000,  0.0000,  0.0000)
  50 H      6.676748    2.562905   20.044575    ( 0.0000,  0.0000,  0.0000)
  51 H      3.001886    4.665091   19.664316    ( 0.0000,  0.0000,  0.0000)
  52 H      4.177998    4.547500   18.590970    ( 0.0000,  0.0000,  0.0000)
  53 H      0.739425    3.982355   19.687905    ( 0.0000,  0.0000,  0.0000)
  54 H      1.360859    4.902168   18.542128    ( 0.0000,  0.0000,  0.0000)
  55 H      4.732828    1.516606   20.261283    ( 0.0000,  0.0000,  0.0000)
  56 H      4.645908    3.095673   20.295056    ( 0.0000,  0.0000,  0.0000)
  57 H      0.369504    6.174274   19.673114    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356418    7.070560   18.569691    ( 0.0000,  0.0000,  0.0000)
  59 H      6.100321    6.831436   20.127993    ( 0.0000,  0.0000,  0.0000)
  60 H      3.014303    8.993168   19.654733    ( 0.0000,  0.0000,  0.0000)
  61 H      4.189352    8.931213   18.578307    ( 0.0000,  0.0000,  0.0000)
  62 H      0.804670    8.460802   19.703663    ( 0.0000,  0.0000,  0.0000)
  63 H      1.336295    9.381337   18.552957    ( 0.0000,  0.0000,  0.0000)
  64 H      4.658727    5.903120   20.081078    ( 0.0000,  0.0000,  0.0000)
  65 H      4.606390    7.626025   20.094339    ( 0.0000,  0.0000,  0.0000)
  66 O      7.599467    2.719217   19.630468    ( 0.0000,  0.0000,  0.0000)
  67 O      4.021900    4.620864   19.579860    ( 0.0000,  0.0000,  0.0000)
  68 O      1.362033    0.386916   19.554855    ( 0.0000,  0.0000,  0.0000)
  69 O      5.164079    2.323894   20.656700    ( 0.0000,  0.0000,  0.0000)
  70 O      7.498392    7.022654   19.567273    ( 0.0000,  0.0000,  0.0000)
  71 O      4.031509    8.900776   19.570825    ( 0.0000,  0.0000,  0.0000)
  72 O      1.321206    4.852611   19.545580    ( 0.0000,  0.0000,  0.0000)
  73 O      5.108151    6.773859   20.472629    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:55:47  -5.04   +inf  -270.261398    2             
iter:   2  10:56:50  -6.09  -4.02  -270.261120    2             
iter:   3  10:57:54  -6.69  -4.08  -270.260884    2             
iter:   4  10:58:58  -5.40  -4.37  -270.260843    2             
iter:   5  11:00:01  -6.65  -4.51  -270.260741    2             
iter:   6  11:01:05  -6.98  -4.70  -270.260726    2             
iter:   7  11:02:08  -7.63  -4.95  -270.260720    2             

Converged after 7 iterations.

Dipole moment: (40.727392, -2.689174, 0.060386) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.736774
Potential:     +456.479212
External:        +0.000000
XC:            -127.698240
Entropy (-ST):   -0.519186
Local:          +10.954675
--------------------------
Free energy:   -270.520313
Extrapolated:  -270.260720

Fermi level: -2.27564

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53360    0.23239
  0   296     -2.50223    0.22650
  0   297     -2.35904    0.17430
  0   298     -2.03440    0.02056

  1   295     -2.60940    0.24142
  1   296     -2.55681    0.23583
  1   297     -2.45330    0.21382
  1   298     -2.38032    0.18504



Forces in eV/Ang:
  0 Cu    0.00188   -0.00469    0.03603
  1 Cu   -0.00424   -0.00245    0.04999
  2 Cu    0.00341   -0.00109    0.03944
  3 Cu   -0.00014   -0.00217    0.02985
  4 Cu    0.00894   -0.01285   -0.05393
  5 Cu    0.00466    0.00711    0.03357
  6 Cu   -0.01480   -0.03218   -0.04713
  7 Cu    0.00261   -0.01903   -0.06309
  8 Cu    0.00783   -0.00199   -0.00037
  9 Cu    0.00756   -0.00405   -0.00559
 10 Cu    0.01465    0.00150    0.00586
 11 Cu   -0.00066   -0.00303   -0.01138
 12 Cu   -0.00316    0.04084   -0.03750
 13 Cu    0.03971    0.01353    0.03073
 14 Cu    0.00103    0.00109   -0.00913
 15 Cu    0.01923   -0.00086   -0.00447
 16 Cu   -0.00241    0.00285    0.04827
 17 Cu    0.00772   -0.00153    0.03957
 18 Cu    0.00629    0.00548    0.03222
 19 Cu   -0.01022    0.00056    0.04021
 20 Cu   -0.00546   -0.06127   -0.01511
 21 Cu    0.01300   -0.00853   -0.03931
 22 Cu   -0.01689    0.01201   -0.07181
 23 Cu    0.00446   -0.00177   -0.00184
 24 Cu    0.00358   -0.00027   -0.00469
 25 Cu    0.00339   -0.00130   -0.00206
 26 Cu    0.00565   -0.00083   -0.00456
 27 Cu    0.01123   -0.00042   -0.00394
 28 Cu    0.01242   -0.00562   -0.00511
 29 Cu    0.00475    0.00283   -0.00739
 30 Cu   -0.00406    0.00155    0.04795
 31 Cu    0.00485   -0.00089    0.04027
 32 Cu    0.01345   -0.00040   -0.07691
 33 Cu    0.01522   -0.03299   -0.10144
 34 Cu    0.00543   -0.00322   -0.00085
 35 Cu    0.00774   -0.00349   -0.00319
 36 Cu    0.01977    0.00797   -0.01817
 37 Cu    0.03100   -0.00109    0.01080
 38 Cu   -0.00124    0.00300    0.04280
 39 Cu    0.00425    0.00628    0.04938
 40 Cu   -0.00064   -0.01625   -0.07261
 41 Cu    0.01504   -0.02432   -0.07758
 42 Cu    0.00954   -0.00697   -0.03816
 43 Cu    0.00550    0.00219   -0.00606
 44 Cu    0.00645   -0.00072   -0.00383
 45 Cu    0.01513    0.00539   -0.00338
 46 Cu    0.00992    0.00504   -0.00487
 47 Cu    0.01050    0.00022   -0.00235
 48 H     0.00693    0.09263    0.04398
 49 H    -0.39209    0.08054   -0.22147
 50 H     0.02732    0.04701    0.04613
 51 H     0.00739    0.01829   -0.00286
 52 H     0.00375    0.01203   -0.01981
 53 H    -0.00417   -0.00832    0.01341
 54 H    -0.00371   -0.01082    0.00812
 55 H     0.01026    0.00978    0.00946
 56 H    -0.00318    0.00078    0.01275
 57 H     0.00582   -0.00036    0.00175
 58 H     0.00259    0.00076    0.00257
 59 H     0.00230   -0.00008    0.00792
 60 H     0.01285    0.00860   -0.00302
 61 H     0.00659    0.00557   -0.00976
 62 H    -0.00184   -0.00523    0.00466
 63 H    -0.01126    0.01177    0.00823
 64 H    -0.00161    0.00508    0.00277
 65 H     0.00518    0.00563    0.00486
 66 O     0.10207   -0.02499    0.01341
 67 O    -0.02829    0.01289    0.03304
 68 O     0.00360    0.01646   -0.00849
 69 O     0.00333    0.01408   -0.00316
 70 O     0.01621   -0.00539    0.01906
 71 O    -0.00791    0.00145    0.01030
 72 O     0.00465    0.01308   -0.00649
 73 O     0.00170    0.00454    0.00392

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H   O       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    H       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     1.161972    1.464808   14.199349    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451144    3.678707   14.180402    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.757608    1.466518   14.200454    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028347    3.680474   14.197266    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.328580    4.382090   16.367651    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.053843    2.180109   16.349323    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.734228    4.411179   16.260300    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.483864    2.172898   16.280232    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.739094    5.913538   14.190469    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023960    8.130398   14.186771    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304400    5.886535   14.216006    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587838    8.137800   14.179027    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.599183    6.628581   16.269556    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307912    8.827032   16.288874    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028936    6.616740   16.302902    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308141    1.452884   14.194394    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.592031    3.684467   14.176899    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.191592    4.414588   16.249031    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.632702    2.158372   16.308633    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165570    5.912956   14.184335    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455355    8.132453   14.176574    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745385    8.854268   16.264093    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.454409    6.636266   16.291475    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172297    8.847353   16.254124    ( 0.0000,  0.0000,  0.0000)
  48 H      0.388233    1.862176   19.756142    ( 0.0000,  0.0000,  0.0000)
  49 H      6.716540    3.042678   17.360334    ( 0.0000,  0.0000,  0.0000)
  50 H      6.677097    2.562348   20.045216    ( 0.0000,  0.0000,  0.0000)
  51 H      3.002354    4.664520   19.663917    ( 0.0000,  0.0000,  0.0000)
  52 H      4.178606    4.548326   18.590362    ( 0.0000,  0.0000,  0.0000)
  53 H      0.740276    3.980515   19.687573    ( 0.0000,  0.0000,  0.0000)
  54 H      1.360856    4.900691   18.541721    ( 0.0000,  0.0000,  0.0000)
  55 H      4.733024    1.517147   20.262359    ( 0.0000,  0.0000,  0.0000)
  56 H      4.646886    3.096078   20.295606    ( 0.0000,  0.0000,  0.0000)
  57 H      0.369184    6.172709   19.672677    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356450    7.070712   18.570349    ( 0.0000,  0.0000,  0.0000)
  59 H      6.100402    6.831663   20.128474    ( 0.0000,  0.0000,  0.0000)
  60 H      3.014993    8.993688   19.654790    ( 0.0000,  0.0000,  0.0000)
  61 H      4.189739    8.931516   18.578049    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805564    8.460769   19.704175    ( 0.0000,  0.0000,  0.0000)
  63 H      1.338128    9.379500   18.551978    ( 0.0000,  0.0000,  0.0000)
  64 H      4.658573    5.903719   20.080930    ( 0.0000,  0.0000,  0.0000)
  65 H      4.606527    7.626712   20.093940    ( 0.0000,  0.0000,  0.0000)
  66 O      7.601348    2.716981   19.630099    ( 0.0000,  0.0000,  0.0000)
  67 O      4.021856    4.621235   19.580118    ( 0.0000,  0.0000,  0.0000)
  68 O      1.362661    0.387373   19.553987    ( 0.0000,  0.0000,  0.0000)
  69 O      5.164370    2.324639   20.657360    ( 0.0000,  0.0000,  0.0000)
  70 O      7.499074    7.021826   19.567946    ( 0.0000,  0.0000,  0.0000)
  71 O      4.031694    8.901179   19.570993    ( 0.0000,  0.0000,  0.0000)
  72 O      1.321444    4.851477   19.544989    ( 0.0000,  0.0000,  0.0000)
  73 O      5.107968    6.774383   20.472523    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:05:16  -5.12   +inf  -270.261099    3             
iter:   2  11:06:20  -6.04  -3.94  -270.260907    2             
iter:   3  11:07:23  -6.85  -4.01  -270.260853    2             
iter:   4  11:08:27  -6.04  -4.25  -270.260750    3             
iter:   5  11:09:31  -7.15  -4.40  -270.260733    2             
iter:   6  11:10:34  -6.94  -4.54  -270.260756    2             
iter:   7  11:11:38  -7.53  -4.78  -270.260756    2             

Converged after 7 iterations.

Dipole moment: (40.653423, -2.735069, 0.060033) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.742564
Potential:     +456.492375
External:        +0.000000
XC:            -127.707498
Entropy (-ST):   -0.519165
Local:          +10.956514
--------------------------
Free energy:   -270.520339
Extrapolated:  -270.260756

Fermi level: -2.27550

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53345    0.23238
  0   296     -2.50212    0.22651
  0   297     -2.35889    0.17429
  0   298     -2.03436    0.02058

  1   295     -2.60923    0.24142
  1   296     -2.55666    0.23582
  1   297     -2.45324    0.21384
  1   298     -2.38018    0.18504



Forces in eV/Ang:
  0 Cu    0.00199   -0.00459    0.03758
  1 Cu   -0.00427   -0.00237    0.05146
  2 Cu    0.00344   -0.00107    0.04090
  3 Cu   -0.00002   -0.00211    0.03133
  4 Cu    0.00915   -0.01268   -0.05302
  5 Cu    0.00498    0.00737    0.03397
  6 Cu   -0.01512   -0.03206   -0.04607
  7 Cu    0.00252   -0.01900   -0.06229
  8 Cu    0.00774   -0.00245    0.00090
  9 Cu    0.00725   -0.00438   -0.00516
 10 Cu    0.01448    0.00107    0.00633
 11 Cu   -0.00076   -0.00290   -0.01171
 12 Cu   -0.00413    0.03997   -0.03543
 13 Cu    0.03880    0.01462    0.03072
 14 Cu    0.00212    0.00127   -0.00478
 15 Cu    0.02011   -0.00040   -0.00694
 16 Cu   -0.00246    0.00288    0.04973
 17 Cu    0.00759   -0.00165    0.04105
 18 Cu    0.00640    0.00543    0.03363
 19 Cu   -0.01015    0.00045    0.04167
 20 Cu   -0.00579   -0.06143   -0.01422
 21 Cu    0.01296   -0.00861   -0.03804
 22 Cu   -0.01749    0.01217   -0.07096
 23 Cu    0.00506   -0.00177   -0.00185
 24 Cu    0.00405    0.00006   -0.00424
 25 Cu    0.00431   -0.00136   -0.00238
 26 Cu    0.00592   -0.00061   -0.00398
 27 Cu    0.01042    0.00001   -0.00225
 28 Cu    0.01166   -0.00569   -0.00534
 29 Cu    0.00501    0.00236   -0.00432
 30 Cu   -0.00417    0.00153    0.04939
 31 Cu    0.00476   -0.00074    0.04174
 32 Cu    0.01315   -0.00039   -0.07614
 33 Cu    0.01518   -0.03253   -0.10071
 34 Cu    0.00582   -0.00299   -0.00051
 35 Cu    0.00794   -0.00399   -0.00268
 36 Cu    0.01867    0.00775   -0.01958
 37 Cu    0.02996    0.00013    0.00834
 38 Cu   -0.00128    0.00298    0.04424
 39 Cu    0.00430    0.00624    0.05083
 40 Cu   -0.00099   -0.01627   -0.07190
 41 Cu    0.01511   -0.02445   -0.07684
 42 Cu    0.00936   -0.00697   -0.03732
 43 Cu    0.00589    0.00207   -0.00564
 44 Cu    0.00671   -0.00091   -0.00309
 45 Cu    0.01591    0.00569   -0.00149
 46 Cu    0.01057    0.00510   -0.00393
 47 Cu    0.01106   -0.00086   -0.00489
 48 H     0.06556   -0.00518    0.06263
 49 H    -0.39277    0.08026   -0.22078
 50 H     0.07075    0.05153    0.02496
 51 H    -0.01048    0.02112   -0.00143
 52 H    -0.00152    0.01398    0.01358
 53 H    -0.00055   -0.00300    0.01150
 54 H    -0.00304   -0.00945    0.00116
 55 H     0.01105    0.01120    0.00774
 56 H    -0.01663    0.01951    0.00258
 57 H     0.00954   -0.00104    0.00281
 58 H     0.00415   -0.00017    0.00890
 59 H     0.00058   -0.00138    0.00767
 60 H    -0.00377    0.00938   -0.00204
 61 H     0.00403    0.00565    0.00569
 62 H     0.00942    0.00919   -0.00089
 63 H    -0.01267    0.01070    0.00422
 64 H    -0.00264    0.00339    0.00228
 65 H     0.00467    0.00496    0.00536
 66 O    -0.02716    0.08933    0.02119
 67 O     0.00648    0.00971   -0.01404
 68 O    -0.00426   -0.01559    0.00444
 69 O     0.02436   -0.00551    0.00007
 70 O     0.00861   -0.00112    0.00568
 71 O     0.01715    0.00020   -0.01184
 72 O    -0.00680    0.00757    0.00354
 73 O     0.00653    0.00534    0.00172

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    H       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     1.161973    1.465006   14.199122    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451143    3.678810   14.180408    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.757618    1.466682   14.200518    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028328    3.680447   14.197441    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.328649    4.382456   16.367809    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.054102    2.180083   16.349862    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.734299    4.411179   16.260453    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.483989    2.172933   16.280198    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738804    5.913583   14.190503    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023678    8.130432   14.186790    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304054    5.886649   14.216110    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587577    8.137915   14.179027    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.599084    6.628654   16.269694    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307765    8.826972   16.289112    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028699    6.616816   16.303039    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.307997    1.452836   14.194414    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.591913    3.684656   14.176826    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.191744    4.414690   16.248805    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.632774    2.158516   16.308051    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165282    5.913107   14.184247    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455145    8.132639   14.176428    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745191    8.854380   16.264132    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.454238    6.636415   16.291291    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172090    8.847471   16.253941    ( 0.0000,  0.0000,  0.0000)
  48 H      0.387659    1.860278   19.752452    ( 0.0000,  0.0000,  0.0000)
  49 H      6.715984    3.042391   17.359889    ( 0.0000,  0.0000,  0.0000)
  50 H      6.677854    2.561811   20.045694    ( 0.0000,  0.0000,  0.0000)
  51 H      3.002821    4.663930   19.663437    ( 0.0000,  0.0000,  0.0000)
  52 H      4.179349    4.549136   18.589953    ( 0.0000,  0.0000,  0.0000)
  53 H      0.741152    3.978610   19.687126    ( 0.0000,  0.0000,  0.0000)
  54 H      1.360949    4.898985   18.541201    ( 0.0000,  0.0000,  0.0000)
  55 H      4.733312    1.517820   20.263600    ( 0.0000,  0.0000,  0.0000)
  56 H      4.647724    3.096855   20.296088    ( 0.0000,  0.0000,  0.0000)
  57 H      0.368940    6.171089   19.672279    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356562    7.070850   18.571143    ( 0.0000,  0.0000,  0.0000)
  59 H      6.100477    6.831824   20.128965    ( 0.0000,  0.0000,  0.0000)
  60 H      3.015689    8.994523   19.654926    ( 0.0000,  0.0000,  0.0000)
  61 H      4.190217    8.932042   18.577923    ( 0.0000,  0.0000,  0.0000)
  62 H      0.806645    8.460928   19.704557    ( 0.0000,  0.0000,  0.0000)
  63 H      1.340385    9.377033   18.550680    ( 0.0000,  0.0000,  0.0000)
  64 H      4.658398    5.904355   20.080778    ( 0.0000,  0.0000,  0.0000)
  65 H      4.606724    7.627474   20.093567    ( 0.0000,  0.0000,  0.0000)
  66 O      7.601506    2.715931   19.629483    ( 0.0000,  0.0000,  0.0000)
  67 O      4.022130    4.621406   19.580007    ( 0.0000,  0.0000,  0.0000)
  68 O      1.363162    0.387436   19.552898    ( 0.0000,  0.0000,  0.0000)
  69 O      5.165124    2.325055   20.658075    ( 0.0000,  0.0000,  0.0000)
  70 O      7.499867    7.020916   19.568712    ( 0.0000,  0.0000,  0.0000)
  71 O      4.032309    8.901597   19.570929    ( 0.0000,  0.0000,  0.0000)
  72 O      1.321525    4.850296   19.544352    ( 0.0000,  0.0000,  0.0000)
  73 O      5.107900    6.774985   20.472351    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:17:30  -5.11   +inf  -270.261069    2             
iter:   2  11:18:34  -5.71  -3.78  -270.261124    2             
iter:   3  11:19:37  -6.57  -3.88  -270.260708    2             
iter:   4  11:20:41  -6.60  -4.28  -270.260747    2             
iter:   5  11:21:45  -6.97  -4.40  -270.260726    2             
iter:   6  11:22:48  -7.23  -4.55  -270.260702    2             
iter:   7  11:23:52  -7.04  -4.72  -270.260689    2             
iter:   8  11:24:56  -8.41  -4.94  -270.260686    2             

Converged after 8 iterations.

Dipole moment: (40.658597, -2.804229, 0.060054) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.563492
Potential:     +456.335060
External:        +0.000000
XC:            -127.727474
Entropy (-ST):   -0.519203
Local:          +10.954822
--------------------------
Free energy:   -270.520287
Extrapolated:  -270.260686

Fermi level: -2.27602

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53397    0.23238
  0   296     -2.50272    0.22653
  0   297     -2.35946    0.17432
  0   298     -2.03483    0.02057

  1   295     -2.60977    0.24142
  1   296     -2.55719    0.23583
  1   297     -2.45364    0.21381
  1   298     -2.38058    0.18498



Forces in eV/Ang:
  0 Cu    0.00126   -0.00505    0.03580
  1 Cu   -0.00422   -0.00278    0.04960
  2 Cu    0.00362   -0.00128    0.03961
  3 Cu   -0.00073   -0.00248    0.02987
  4 Cu    0.00792   -0.01259   -0.05410
  5 Cu    0.00390    0.00706    0.03266
  6 Cu   -0.01388   -0.03239   -0.04710
  7 Cu    0.00252   -0.01960   -0.06349
  8 Cu    0.00746   -0.00326    0.00056
  9 Cu    0.00602   -0.00435   -0.00630
 10 Cu    0.01344    0.00021    0.00612
 11 Cu   -0.00084   -0.00253   -0.01212
 12 Cu   -0.00332    0.03840   -0.03786
 13 Cu    0.03875    0.01567    0.02802
 14 Cu    0.00111    0.00183   -0.00781
 15 Cu    0.01848   -0.00042   -0.00634
 16 Cu   -0.00186    0.00296    0.04815
 17 Cu    0.00841   -0.00125    0.03983
 18 Cu    0.00567    0.00583    0.03223
 19 Cu   -0.01052    0.00084    0.04016
 20 Cu   -0.00510   -0.06113   -0.01539
 21 Cu    0.01229   -0.00808   -0.03926
 22 Cu   -0.01643    0.01265   -0.07221
 23 Cu    0.00451   -0.00126   -0.00259
 24 Cu    0.00441    0.00017   -0.00446
 25 Cu    0.00608   -0.00099   -0.00283
 26 Cu    0.00731   -0.00074   -0.00467
 27 Cu    0.01063    0.00023   -0.00573
 28 Cu    0.01246   -0.00571   -0.00869
 29 Cu    0.00535    0.00249   -0.00708
 30 Cu   -0.00363    0.00142    0.04779
 31 Cu    0.00545   -0.00116    0.04042
 32 Cu    0.01416   -0.00058   -0.07731
 33 Cu    0.01508   -0.03238   -0.10192
 34 Cu    0.00727   -0.00302   -0.00095
 35 Cu    0.00906   -0.00437   -0.00309
 36 Cu    0.01787    0.00709   -0.01983
 37 Cu    0.03077    0.00109    0.01182
 38 Cu   -0.00116    0.00317    0.04322
 39 Cu    0.00387    0.00657    0.04977
 40 Cu   -0.00096   -0.01598   -0.07332
 41 Cu    0.01376   -0.02452   -0.07857
 42 Cu    0.00817   -0.00632   -0.03870
 43 Cu    0.00621    0.00248   -0.00635
 44 Cu    0.00597   -0.00120   -0.00335
 45 Cu    0.01485    0.00549   -0.00425
 46 Cu    0.01024    0.00521   -0.00566
 47 Cu    0.01161   -0.00046   -0.00713
 48 H     0.06741   -0.00427    0.06538
 49 H    -0.39255    0.07912   -0.22059
 50 H     0.06804    0.04845    0.02581
 51 H    -0.01912    0.02214    0.00030
 52 H    -0.00401    0.01313    0.02474
 53 H     0.00012    0.00040    0.01132
 54 H    -0.00235   -0.00853   -0.00340
 55 H     0.00819    0.00595    0.00403
 56 H    -0.01080    0.00887    0.00727
 57 H     0.01381   -0.00290    0.00467
 58 H     0.00571   -0.00117    0.01379
 59 H     0.00242   -0.00207    0.00721
 60 H    -0.00349    0.00904   -0.00131
 61 H     0.00379    0.00656    0.00684
 62 H     0.00630    0.00477   -0.00158
 63 H    -0.01499    0.01225    0.00087
 64 H    -0.00207    0.00353    0.00406
 65 H     0.00439    0.00521    0.00613
 66 O    -0.00325    0.07877    0.01804
 67 O     0.01305    0.00954   -0.01868
 68 O     0.00136   -0.00561    0.01119
 69 O     0.01169    0.01407   -0.00186
 70 O     0.00068    0.00359   -0.00240
 71 O     0.01129    0.00111   -0.00748
 72 O    -0.00522    0.00276    0.01010
 73 O     0.00348    0.00148    0.00361

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    H       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     1.161998    1.465161   14.198851    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451122    3.678881   14.180382    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.757604    1.466818   14.200590    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028290    3.680411   14.197581    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.328773    4.382731   16.367945    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.054418    2.180105   16.350435    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.734366    4.411205   16.260599    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.484128    2.172983   16.280103    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738516    5.913661   14.190516    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023378    8.130499   14.186823    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303773    5.886778   14.216204    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587349    8.138071   14.179021    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.598970    6.628733   16.269805    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307623    8.826924   16.289298    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028496    6.616871   16.303161    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.307877    1.452767   14.194400    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.591848    3.684816   14.176715    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.191894    4.414802   16.248458    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.632878    2.158710   16.307385    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165040    5.913297   14.184113    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.454932    8.132822   14.176248    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.744963    8.854532   16.264193    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.454080    6.636571   16.291068    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.171916    8.847574   16.253612    ( 0.0000,  0.0000,  0.0000)
  48 H      0.387446    1.857322   19.748143    ( 0.0000,  0.0000,  0.0000)
  49 H      6.714968    3.041641   17.359480    ( 0.0000,  0.0000,  0.0000)
  50 H      6.678906    2.561242   20.045964    ( 0.0000,  0.0000,  0.0000)
  51 H      3.003088    4.663301   19.662916    ( 0.0000,  0.0000,  0.0000)
  52 H      4.180178    4.549833   18.590021    ( 0.0000,  0.0000,  0.0000)
  53 H      0.742026    3.976766   19.686513    ( 0.0000,  0.0000,  0.0000)
  54 H      1.361187    4.897092   18.540447    ( 0.0000,  0.0000,  0.0000)
  55 H      4.733644    1.518478   20.264933    ( 0.0000,  0.0000,  0.0000)
  56 H      4.648506    3.097760   20.296632    ( 0.0000,  0.0000,  0.0000)
  57 H      0.368891    6.169416   19.671986    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356802    7.070954   18.572188    ( 0.0000,  0.0000,  0.0000)
  59 H      6.100597    6.831890   20.129431    ( 0.0000,  0.0000,  0.0000)
  60 H      3.016396    8.995729   19.655174    ( 0.0000,  0.0000,  0.0000)
  61 H      4.190776    8.932854   18.577975    ( 0.0000,  0.0000,  0.0000)
  62 H      0.807823    8.461243   19.704764    ( 0.0000,  0.0000,  0.0000)
  63 H      1.343056    9.373918   18.548927    ( 0.0000,  0.0000,  0.0000)
  64 H      4.658228    5.905011   20.080666    ( 0.0000,  0.0000,  0.0000)
  65 H      4.606975    7.628296   20.093247    ( 0.0000,  0.0000,  0.0000)
  66 O      7.600266    2.715961   19.628471    ( 0.0000,  0.0000,  0.0000)
  67 O      4.022899    4.621304   19.579399    ( 0.0000,  0.0000,  0.0000)
  68 O      1.363645    0.387339   19.551702    ( 0.0000,  0.0000,  0.0000)
  69 O      5.166082    2.325577   20.658810    ( 0.0000,  0.0000,  0.0000)
  70 O      7.500585    7.020055   19.569390    ( 0.0000,  0.0000,  0.0000)
  71 O      4.033245    8.902062   19.570720    ( 0.0000,  0.0000,  0.0000)
  72 O      1.321474    4.848970   19.543815    ( 0.0000,  0.0000,  0.0000)
  73 O      5.107895    6.775558   20.472147    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:29:11  -4.98   +inf  -270.261140    3             
iter:   2  11:30:15  -6.06  -3.90  -270.260862    2             
iter:   3  11:31:18  -6.69  -4.02  -270.260812    2             
iter:   4  11:32:22  -5.76  -4.13  -270.260714    3             
iter:   5  11:33:25  -6.65  -4.27  -270.260661    2             
iter:   6  11:34:29  -6.60  -4.53  -270.260653    2             
iter:   7  11:35:32  -6.58  -4.64  -270.260665    2             
iter:   8  11:36:36  -7.79  -4.78  -270.260665    2             

Converged after 8 iterations.

Dipole moment: (40.719987, -2.896865, 0.058732) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.832838
Potential:     +456.572809
External:        +0.000000
XC:            -127.693481
Entropy (-ST):   -0.519148
Local:          +10.952419
--------------------------
Free energy:   -270.520239
Extrapolated:  -270.260665

Fermi level: -2.27676

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53469    0.23238
  0   296     -2.50348    0.22653
  0   297     -2.36022    0.17433
  0   298     -2.03569    0.02059

  1   295     -2.61055    0.24143
  1   296     -2.55790    0.23582
  1   297     -2.45449    0.21384
  1   298     -2.38132    0.18498



Forces in eV/Ang:
  0 Cu    0.00259   -0.00409    0.03829
  1 Cu   -0.00459   -0.00218    0.05152
  2 Cu    0.00331   -0.00101    0.04104
  3 Cu    0.00065   -0.00202    0.03171
  4 Cu    0.00943   -0.01382   -0.05360
  5 Cu    0.00647    0.00808    0.03220
  6 Cu   -0.01598   -0.03239   -0.04648
  7 Cu    0.00134   -0.01907   -0.06304
  8 Cu    0.00740   -0.00304    0.00063
  9 Cu    0.00803   -0.00367   -0.00528
 10 Cu    0.01544   -0.00006    0.00531
 11 Cu   -0.00048   -0.00150   -0.01104
 12 Cu   -0.00483    0.03909   -0.03841
 13 Cu    0.03891    0.01621    0.02789
 14 Cu    0.00222    0.00355   -0.00848
 15 Cu    0.01869    0.00054   -0.00231
 16 Cu   -0.00285    0.00305    0.04855
 17 Cu    0.00679   -0.00203    0.04026
 18 Cu    0.00695    0.00501    0.03205
 19 Cu   -0.00951    0.00029    0.04054
 20 Cu   -0.00662   -0.06110   -0.01396
 21 Cu    0.01340   -0.00860   -0.03694
 22 Cu   -0.01901    0.01281   -0.07136
 23 Cu    0.00741   -0.00150    0.00039
 24 Cu    0.00520   -0.00094   -0.00309
 25 Cu    0.00487   -0.00111   -0.00164
 26 Cu    0.00529   -0.00249   -0.00374
 27 Cu    0.00904   -0.00021   -0.00418
 28 Cu    0.01076   -0.00591   -0.00678
 29 Cu    0.00496    0.00249   -0.00640
 30 Cu   -0.00462    0.00131    0.04950
 31 Cu    0.00443   -0.00038    0.04142
 32 Cu    0.01263   -0.00059   -0.07747
 33 Cu    0.01555   -0.03244   -0.10230
 34 Cu    0.00543   -0.00215   -0.00012
 35 Cu    0.00678   -0.00376   -0.00153
 36 Cu    0.01720    0.00824   -0.01593
 37 Cu    0.02885    0.00129    0.01726
 38 Cu   -0.00145    0.00292    0.04276
 39 Cu    0.00443    0.00606    0.04960
 40 Cu   -0.00200   -0.01532   -0.07260
 41 Cu    0.01573   -0.02332   -0.07688
 42 Cu    0.00885   -0.00720   -0.03749
 43 Cu    0.00624    0.00216   -0.00420
 44 Cu    0.00876   -0.00247   -0.00220
 45 Cu    0.01744    0.00350   -0.00207
 46 Cu    0.01264    0.00461   -0.00236
 47 Cu    0.01148   -0.00122   -0.00297
 48 H     0.01751    0.08257    0.05228
 49 H    -0.39295    0.07750   -0.22142
 50 H     0.02754    0.04357    0.04321
 51 H    -0.00408    0.02163   -0.00126
 52 H     0.00028    0.01032   -0.00033
 53 H    -0.00582    0.00011    0.01335
 54 H    -0.00230   -0.00804    0.00376
 55 H     0.00875    0.00557    0.00363
 56 H    -0.00050   -0.00565    0.01354
 57 H     0.01289    0.00081    0.00512
 58 H     0.00532   -0.00166    0.00721
 59 H     0.00484   -0.00237    0.00616
 60 H     0.01023    0.00677   -0.00190
 61 H     0.00659    0.00756   -0.00431
 62 H    -0.00383   -0.01078    0.00086
 63 H    -0.01542    0.01118    0.00572
 64 H    -0.00012    0.00354    0.00429
 65 H     0.00545    0.00481    0.00591
 66 O     0.09989   -0.01748    0.00715
 67 O    -0.01368    0.01579    0.01487
 68 O     0.01181    0.01178    0.00625
 69 O    -0.00787    0.02348   -0.00450
 70 O    -0.00007    0.00217    0.00050
 71 O    -0.00812    0.00451    0.00807
 72 O     0.00743    0.00497    0.00043
 73 O    -0.00033   -0.00135    0.00562

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       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    H       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     1.162059    1.465262   14.198525    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451143    3.678929   14.180345    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.757632    1.466908   14.200662    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028248    3.680389   14.197713    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.328933    4.382882   16.368043    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.054833    2.180200   16.351073    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.734473    4.411312   16.260711    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.484303    2.173082   16.280053    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738332    5.913769   14.190589    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023088    8.130570   14.186922    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303558    5.886911   14.216319    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587108    8.138223   14.179039    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.598796    6.628793   16.269924    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307446    8.826881   16.289474    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028348    6.616890   16.303273    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.307736    1.452693   14.194366    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.591794    3.684950   14.176598    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.192034    4.414961   16.248058    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.632981    2.158967   16.306770    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164872    5.913528   14.183984    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.454813    8.132954   14.176057    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.744785    8.854675   16.264349    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.454026    6.636717   16.290888    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.171793    8.847631   16.253210    ( 0.0000,  0.0000,  0.0000)
  48 H      0.386077    1.855745   19.742534    ( 0.0000,  0.0000,  0.0000)
  49 H      6.713143    3.040116   17.359093    ( 0.0000,  0.0000,  0.0000)
  50 H      6.678978    2.560503   20.046432    ( 0.0000,  0.0000,  0.0000)
  51 H      3.003555    4.662546   19.662301    ( 0.0000,  0.0000,  0.0000)
  52 H      4.181248    4.550188   18.589954    ( 0.0000,  0.0000,  0.0000)
  53 H      0.742643    3.975059   19.685687    ( 0.0000,  0.0000,  0.0000)
  54 H      1.361650    4.895031   18.539605    ( 0.0000,  0.0000,  0.0000)
  55 H      4.734068    1.519054   20.266386    ( 0.0000,  0.0000,  0.0000)
  56 H      4.649477    3.098336   20.297498    ( 0.0000,  0.0000,  0.0000)
  57 H      0.369083    6.167859   19.671862    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357205    7.071010   18.573348    ( 0.0000,  0.0000,  0.0000)
  59 H      6.100863    6.831812   20.129808    ( 0.0000,  0.0000,  0.0000)
  60 H      3.017542    8.997397   19.655560    ( 0.0000,  0.0000,  0.0000)
  61 H      4.191510    8.934106   18.577921    ( 0.0000,  0.0000,  0.0000)
  62 H      0.808769    8.461345   19.704802    ( 0.0000,  0.0000,  0.0000)
  63 H      1.346249    9.369941   18.546710    ( 0.0000,  0.0000,  0.0000)
  64 H      4.658147    5.905662   20.080616    ( 0.0000,  0.0000,  0.0000)
  65 H      4.607325    7.629140   20.092998    ( 0.0000,  0.0000,  0.0000)
  66 O      7.600286    2.714489   19.626559    ( 0.0000,  0.0000,  0.0000)
  67 O      4.023499    4.620962   19.579174    ( 0.0000,  0.0000,  0.0000)
  68 O      1.364413    0.387620   19.550182    ( 0.0000,  0.0000,  0.0000)
  69 O      5.166701    2.326538   20.659479    ( 0.0000,  0.0000,  0.0000)
  70 O      7.501164    7.019253   19.570033    ( 0.0000,  0.0000,  0.0000)
  71 O      4.033992    8.902700   19.570814    ( 0.0000,  0.0000,  0.0000)
  72 O      1.321630    4.847548   19.543103    ( 0.0000,  0.0000,  0.0000)
  73 O      5.107873    6.775977   20.471957    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:40:45  -4.73   +inf  -270.262163    3             
iter:   2  11:41:48  -5.44  -3.66  -270.261713    2             
iter:   3  11:42:52  -6.19  -3.74  -270.260901    2             
iter:   4  11:43:56  -5.28  -4.13  -270.260899    3             
iter:   5  11:44:59  -6.51  -4.23  -270.260837    2             
iter:   6  11:46:03  -6.55  -4.42  -270.260736    2             
iter:   7  11:47:07  -6.44  -4.65  -270.260684    2             
iter:   8  11:48:11  -7.20  -4.84  -270.260683    2             
iter:   9  11:49:14  -7.87  -4.90  -270.260686    2             

Converged after 9 iterations.

Dipole moment: (40.728729, -3.015235, 0.059676) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.615887
Potential:     +456.379373
External:        +0.000000
XC:            -127.719580
Entropy (-ST):   -0.519152
Local:          +10.954983
--------------------------
Free energy:   -270.520262
Extrapolated:  -270.260686

Fermi level: -2.27594

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53391    0.23239
  0   296     -2.50266    0.22653
  0   297     -2.35949    0.17438
  0   298     -2.03492    0.02060

  1   295     -2.60971    0.24142
  1   296     -2.55707    0.23582
  1   297     -2.45369    0.21385
  1   298     -2.38043    0.18495



Forces in eV/Ang:
  0 Cu    0.00224   -0.00466    0.03704
  1 Cu   -0.00413   -0.00249    0.05096
  2 Cu    0.00351   -0.00098    0.04062
  3 Cu    0.00013   -0.00215    0.03079
  4 Cu    0.00920   -0.01248   -0.05333
  5 Cu    0.00542    0.00773    0.03238
  6 Cu   -0.01520   -0.03221   -0.04607
  7 Cu    0.00238   -0.01948   -0.06271
  8 Cu    0.00659   -0.00320    0.00183
  9 Cu    0.00770   -0.00372   -0.00664
 10 Cu    0.01524    0.00015    0.00653
 11 Cu   -0.00069   -0.00173   -0.01218
 12 Cu   -0.00466    0.03732   -0.03838
 13 Cu    0.03742    0.01668    0.02561
 14 Cu    0.00180    0.00162   -0.00941
 15 Cu    0.01877    0.00037   -0.00511
 16 Cu   -0.00261    0.00263    0.04953
 17 Cu    0.00743   -0.00157    0.04103
 18 Cu    0.00673    0.00543    0.03377
 19 Cu   -0.01032    0.00048    0.04167
 20 Cu   -0.00665   -0.06114   -0.01416
 21 Cu    0.01208   -0.00837   -0.03754
 22 Cu   -0.01830    0.01270   -0.07159
 23 Cu    0.00690   -0.00249   -0.00261
 24 Cu    0.00605   -0.00005   -0.00399
 25 Cu    0.00597   -0.00168   -0.00326
 26 Cu    0.00635   -0.00183   -0.00472
 27 Cu    0.00987   -0.00012   -0.00663
 28 Cu    0.01174   -0.00499   -0.00974
 29 Cu    0.00606    0.00254   -0.00714
 30 Cu   -0.00450    0.00175    0.04900
 31 Cu    0.00448   -0.00078    0.04162
 32 Cu    0.01267   -0.00036   -0.07734
 33 Cu    0.01496   -0.03162   -0.10219
 34 Cu    0.00669   -0.00179   -0.00073
 35 Cu    0.00727   -0.00451   -0.00280
 36 Cu    0.01693    0.00716   -0.01703
 37 Cu    0.02972    0.00125    0.01577
 38 Cu   -0.00146    0.00286    0.04421
 39 Cu    0.00461    0.00627    0.05115
 40 Cu   -0.00178   -0.01576   -0.07326
 41 Cu    0.01498   -0.02481   -0.07805
 42 Cu    0.00897   -0.00646   -0.03815
 43 Cu    0.00611    0.00192   -0.00572
 44 Cu    0.00771   -0.00178   -0.00236
 45 Cu    0.01678    0.00555   -0.00391
 46 Cu    0.01096    0.00481   -0.00374
 47 Cu    0.01149    0.00002   -0.00478
 48 H     0.03937    0.04992    0.06136
 49 H    -0.39491    0.07796   -0.22308
 50 H     0.04996    0.04678    0.02948
 51 H    -0.00052    0.02209   -0.00181
 52 H     0.00052    0.00849   -0.00528
 53 H    -0.00863   -0.00058    0.01401
 54 H    -0.00270   -0.00520    0.00730
 55 H     0.01113    0.00981    0.00288
 56 H    -0.01265    0.01020    0.00345
 57 H     0.00952    0.00909    0.00395
 58 H     0.00343   -0.00169   -0.00798
 59 H     0.00345   -0.00271    0.00557
 60 H     0.00167    0.00371   -0.00186
 61 H     0.00553    0.00703    0.00064
 62 H     0.00322   -0.00238   -0.00041
 63 H    -0.01721    0.01326    0.01423
 64 H    -0.00048    0.00040    0.00271
 65 H     0.00631    0.00135    0.00615
 66 O     0.04544    0.02700    0.02012
 67 O    -0.02001    0.02067    0.01940
 68 O     0.00243   -0.00598   -0.00004
 69 O     0.00694   -0.00297    0.00353
 70 O     0.00758   -0.00562    0.01714
 71 O     0.00278    0.00366    0.00300
 72 O     0.00580    0.00986   -0.00159
 73 O     0.00145    0.00428    0.00638

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    H       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     1.162138    1.465291   14.198183    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451210    3.678949   14.180249    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.757714    1.466957   14.200792    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028204    3.680372   14.197809    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.329151    4.382800   16.368117    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.055326    2.180386   16.351740    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.734628    4.411437   16.260753    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.484533    2.173232   16.279965    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738267    5.913872   14.190620    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022851    8.130675   14.187070    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303469    5.887016   14.216405    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586894    8.138387   14.179055    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.598595    6.628819   16.269969    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307277    8.826873   16.289541    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028320    6.616853   16.303343    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.307617    1.452626   14.194289    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.591774    3.685021   14.176434    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.192171    4.415138   16.247555    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.633121    2.159293   16.306171    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164795    5.913796   14.183802    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.454777    8.133046   14.175849    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.744657    8.854880   16.264556    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.454052    6.636860   16.290707    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.171737    8.847679   16.252657    ( 0.0000,  0.0000,  0.0000)
  48 H      0.384028    1.854695   19.735634    ( 0.0000,  0.0000,  0.0000)
  49 H      6.710188    3.037553   17.358742    ( 0.0000,  0.0000,  0.0000)
  50 H      6.678555    2.559686   20.046550    ( 0.0000,  0.0000,  0.0000)
  51 H      3.004377    4.661573   19.661570    ( 0.0000,  0.0000,  0.0000)
  52 H      4.182592    4.549953   18.589574    ( 0.0000,  0.0000,  0.0000)
  53 H      0.742777    3.973559   19.684558    ( 0.0000,  0.0000,  0.0000)
  54 H      1.362398    4.892973   18.538782    ( 0.0000,  0.0000,  0.0000)
  55 H      4.734714    1.519653   20.267983    ( 0.0000,  0.0000,  0.0000)
  56 H      4.650160    3.099051   20.298436    ( 0.0000,  0.0000,  0.0000)
  57 H      0.369446    6.166796   19.671911    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357738    7.071024   18.574093    ( 0.0000,  0.0000,  0.0000)
  59 H      6.101259    6.831549   20.130029    ( 0.0000,  0.0000,  0.0000)
  60 H      3.018882    8.999528   19.656116    ( 0.0000,  0.0000,  0.0000)
  61 H      4.192374    8.935875   18.577912    ( 0.0000,  0.0000,  0.0000)
  62 H      0.809642    8.461564   19.704587    ( 0.0000,  0.0000,  0.0000)
  63 H      1.349952    9.365105   18.544246    ( 0.0000,  0.0000,  0.0000)
  64 H      4.658183    5.906155   20.080574    ( 0.0000,  0.0000,  0.0000)
  65 H      4.607808    7.629834   20.092836    ( 0.0000,  0.0000,  0.0000)
  66 O      7.599770    2.712901   19.624047    ( 0.0000,  0.0000,  0.0000)
  67 O      4.023693    4.620414   19.579524    ( 0.0000,  0.0000,  0.0000)
  68 O      1.365158    0.387759   19.548048    ( 0.0000,  0.0000,  0.0000)
  69 O      5.167455    2.327017   20.660323    ( 0.0000,  0.0000,  0.0000)
  70 O      7.501827    7.018304   19.571185    ( 0.0000,  0.0000,  0.0000)
  71 O      4.034891    8.903509   19.571080    ( 0.0000,  0.0000,  0.0000)
  72 O      1.321948    4.846216   19.542107    ( 0.0000,  0.0000,  0.0000)
  73 O      5.107901    6.776381   20.471796    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:51:55  -4.77   +inf  -270.261123    2             
iter:   2  11:52:59  -5.99  -3.90  -270.261042    2             
iter:   3  11:54:02  -6.62  -3.97  -270.260864    2             
iter:   4  11:55:06  -5.23  -4.07  -270.261137    2             
iter:   5  11:56:10  -6.11  -4.19  -270.260745    2             
iter:   6  11:57:13  -6.13  -4.45  -270.260708    2             
iter:   7  11:58:17  -6.81  -4.63  -270.260724    2             
iter:   8  11:59:21  -7.51  -4.79  -270.260719    2             

Converged after 8 iterations.

Dipole moment: (40.757777, -3.175359, 0.059807) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.754738
Potential:     +456.508354
External:        +0.000000
XC:            -127.710219
Entropy (-ST):   -0.519142
Local:          +10.955455
--------------------------
Free energy:   -270.520290
Extrapolated:  -270.260719

Fermi level: -2.27631

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53431    0.23239
  0   296     -2.50304    0.22653
  0   297     -2.35987    0.17438
  0   298     -2.03541    0.02062

  1   295     -2.61013    0.24143
  1   296     -2.55737    0.23581
  1   297     -2.45397    0.21382
  1   298     -2.38072    0.18491



Forces in eV/Ang:
  0 Cu    0.00212   -0.00483    0.03718
  1 Cu   -0.00441   -0.00215    0.05060
  2 Cu    0.00321   -0.00157    0.04029
  3 Cu    0.00011   -0.00189    0.03102
  4 Cu    0.00905   -0.01303   -0.05396
  5 Cu    0.00630    0.00789    0.03070
  6 Cu   -0.01548   -0.03178   -0.04658
  7 Cu    0.00120   -0.01964   -0.06369
  8 Cu    0.00615   -0.00240    0.00262
  9 Cu    0.00776   -0.00226   -0.00667
 10 Cu    0.01549    0.00058    0.00531
 11 Cu   -0.00008   -0.00068   -0.01305
 12 Cu   -0.00399    0.03607   -0.03866
 13 Cu    0.03813    0.01550    0.02609
 14 Cu    0.00066    0.00165   -0.01022
 15 Cu    0.01678   -0.00015   -0.00383
 16 Cu   -0.00253    0.00331    0.04820
 17 Cu    0.00755   -0.00189    0.03998
 18 Cu    0.00640    0.00566    0.03164
 19 Cu   -0.00998    0.00021    0.03984
 20 Cu   -0.00656   -0.06158   -0.01364
 21 Cu    0.01279   -0.00822   -0.03639
 22 Cu   -0.01866    0.01340   -0.07181
 23 Cu    0.00685   -0.00249   -0.00243
 24 Cu    0.00667   -0.00193   -0.00510
 25 Cu    0.00574   -0.00231   -0.00457
 26 Cu    0.00659   -0.00360   -0.00572
 27 Cu    0.01186    0.00100   -0.00746
 28 Cu    0.01285   -0.00326   -0.00901
 29 Cu    0.00461    0.00358   -0.00890
 30 Cu   -0.00407    0.00094    0.04861
 31 Cu    0.00480   -0.00041    0.04085
 32 Cu    0.01305   -0.00097   -0.07885
 33 Cu    0.01541   -0.03120   -0.10368
 34 Cu    0.00708   -0.00089   -0.00011
 35 Cu    0.00692   -0.00334   -0.00214
 36 Cu    0.01695    0.00635   -0.01817
 37 Cu    0.03021   -0.00015    0.01782
 38 Cu   -0.00119    0.00346    0.04256
 39 Cu    0.00417    0.00595    0.04933
 40 Cu   -0.00243   -0.01548   -0.07374
 41 Cu    0.01504   -0.02448   -0.07798
 42 Cu    0.00835   -0.00640   -0.03783
 43 Cu    0.00650    0.00144   -0.00549
 44 Cu    0.00799   -0.00338   -0.00240
 45 Cu    0.01700    0.00525   -0.00293
 46 Cu    0.01075    0.00572   -0.00500
 47 Cu    0.01091    0.00087   -0.00343
 48 H     0.07322   -0.00719    0.07037
 49 H    -0.39742    0.07708   -0.22633
 50 H     0.07370    0.04751    0.01605
 51 H    -0.02272    0.02275    0.00123
 52 H    -0.00493    0.00913    0.02650
 53 H    -0.00438    0.00354    0.01266
 54 H    -0.00266   -0.00301    0.00091
 55 H     0.00557   -0.00046   -0.00374
 56 H    -0.01010    0.00467    0.00488
 57 H     0.01343    0.00403    0.00481
 58 H     0.00601   -0.00342    0.00903
 59 H     0.00097   -0.00231    0.00699
 60 H    -0.00673    0.00105   -0.00142
 61 H     0.00423    0.00698    0.01118
 62 H     0.00936    0.00385   -0.00004
 63 H    -0.01720    0.01577    0.00853
 64 H    -0.00153    0.00073    0.00368
 65 H     0.00566    0.00018    0.00536
 66 O    -0.01506    0.08819    0.02641
 67 O     0.01201    0.01883   -0.01925
 68 O     0.00008   -0.02055    0.01207
 69 O     0.00981    0.01491    0.00666
 70 O    -0.00112    0.00272   -0.00906
 71 O     0.01143    0.00574   -0.00808
 72 O    -0.00170    0.00263    0.00958
 73 O     0.00615    0.00179    0.00529

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O| H  Ou    Cu    Cu|  
 |   H|    H       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     1.162223    1.465272   14.197864    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451340    3.678991   14.180081    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.757888    1.466989   14.200953    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028190    3.680396   14.197836    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.329465    4.382386   16.368168    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.055959    2.180621   16.352501    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.734806    4.411581   16.260678    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.484756    2.173427   16.279888    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738351    5.913957   14.190601    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022715    8.130741   14.187233    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303531    5.887048   14.216401    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586727    8.138487   14.179029    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.598453    6.628840   16.269897    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307179    8.826971   16.289515    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028390    6.616785   16.303290    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.307543    1.452608   14.194188    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.591788    3.685059   14.176252    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.192328    4.415310   16.246873    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.633338    2.159644   16.305696    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164847    5.914085   14.183566    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.454860    8.133028   14.175620    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.744616    8.855141   16.264862    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.454180    6.637034   16.290472    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.171746    8.847753   16.251985    ( 0.0000,  0.0000,  0.0000)
  48 H      0.382461    1.852011   19.727514    ( 0.0000,  0.0000,  0.0000)
  49 H      6.705636    3.033571   17.358394    ( 0.0000,  0.0000,  0.0000)
  50 H      6.678381    2.558809   20.045598    ( 0.0000,  0.0000,  0.0000)
  51 H      3.004741    4.660262   19.660834    ( 0.0000,  0.0000,  0.0000)
  52 H      4.184015    4.548904   18.590061    ( 0.0000,  0.0000,  0.0000)
  53 H      0.742418    3.972527   19.682923    ( 0.0000,  0.0000,  0.0000)
  54 H      1.363524    4.891141   18.537720    ( 0.0000,  0.0000,  0.0000)
  55 H      4.735411    1.519795   20.269518    ( 0.0000,  0.0000,  0.0000)
  56 H      4.650519    3.099648   20.299590    ( 0.0000,  0.0000,  0.0000)
  57 H      0.370159    6.166187   19.672201    ( 0.0000,  0.0000,  0.0000)
  58 H      7.358528    7.070951   18.574988    ( 0.0000,  0.0000,  0.0000)
  59 H      6.101716    6.831090   20.130100    ( 0.0000,  0.0000,  0.0000)
  60 H      3.020094    9.002111   19.656897    ( 0.0000,  0.0000,  0.0000)
  61 H      4.193288    8.938260   18.578366    ( 0.0000,  0.0000,  0.0000)
  62 H      0.810632    8.462234   19.704084    ( 0.0000,  0.0000,  0.0000)
  63 H      1.354171    9.359497   18.541289    ( 0.0000,  0.0000,  0.0000)
  64 H      4.658350    5.906433   20.080557    ( 0.0000,  0.0000,  0.0000)
  65 H      4.608400    7.630247   20.092729    ( 0.0000,  0.0000,  0.0000)
  66 O      7.596126    2.713727   19.621138    ( 0.0000,  0.0000,  0.0000)
  67 O      4.024669    4.619436   19.579024    ( 0.0000,  0.0000,  0.0000)
  68 O      1.365749    0.387192   19.545702    ( 0.0000,  0.0000,  0.0000)
  69 O      5.168519    2.327625   20.661472    ( 0.0000,  0.0000,  0.0000)
  70 O      7.502221    7.017571   19.571879    ( 0.0000,  0.0000,  0.0000)
  71 O      4.036293    8.904582   19.571086    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322125    4.844741   19.541224    ( 0.0000,  0.0000,  0.0000)
  73 O      5.108171    6.776620   20.471607    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:04:44  -4.54   +inf  -270.261945    3             
iter:   2  12:05:47  -5.94  -3.84  -270.261470    3             
iter:   3  12:06:51  -5.66  -3.93  -270.261346    3             
iter:   4  12:07:55  -5.23  -3.87  -270.261540    3             
iter:   5  12:08:58  -5.93  -4.05  -270.261068    2             
iter:   6  12:10:02  -5.94  -4.31  -270.260973    2             
iter:   7  12:11:06  -6.09  -4.47  -270.260973    2             
iter:   8  12:12:09  -7.43  -4.56  -270.260967    2             

Converged after 8 iterations.

Dipole moment: (40.915823, -3.411104, 0.059296) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.555481
Potential:     +456.324404
External:        +0.000000
XC:            -127.723376
Entropy (-ST):   -0.519177
Local:          +10.953074
--------------------------
Free energy:   -270.520556
Extrapolated:  -270.260967

Fermi level: -2.27665

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53467    0.23239
  0   296     -2.50334    0.22652
  0   297     -2.36036    0.17447
  0   298     -2.03572    0.02062

  1   295     -2.61058    0.24144
  1   296     -2.55779    0.23582
  1   297     -2.45436    0.21383
  1   298     -2.38092    0.18485



Forces in eV/Ang:
  0 Cu    0.00143   -0.00563    0.03393
  1 Cu   -0.00406   -0.00226    0.04850
  2 Cu    0.00384   -0.00173    0.03818
  3 Cu   -0.00040   -0.00186    0.02756
  4 Cu    0.00906   -0.01098   -0.05382
  5 Cu    0.00496    0.00722    0.03154
  6 Cu   -0.01453   -0.03098   -0.04623
  7 Cu    0.00301   -0.02065   -0.06253
  8 Cu    0.00552   -0.00239    0.00480
  9 Cu    0.00850   -0.00280   -0.00608
 10 Cu    0.01575    0.00060    0.00996
 11 Cu   -0.00060   -0.00157   -0.01159
 12 Cu   -0.00494    0.04123   -0.03802
 13 Cu    0.03432    0.01671    0.02199
 14 Cu    0.00200    0.00175   -0.01040
 15 Cu    0.01936    0.00001   -0.00725
 16 Cu   -0.00198    0.00297    0.04861
 17 Cu    0.00853   -0.00156    0.04012
 18 Cu    0.00630    0.00627    0.03397
 19 Cu   -0.01092    0.00016    0.04135
 20 Cu   -0.00684   -0.06188   -0.01450
 21 Cu    0.01107   -0.00767   -0.03861
 22 Cu   -0.01756    0.01316   -0.07301
 23 Cu    0.00639   -0.00403   -0.00317
 24 Cu    0.00760   -0.00010   -0.00326
 25 Cu    0.00612   -0.00278   -0.00257
 26 Cu    0.00733   -0.00262   -0.00474
 27 Cu    0.01106   -0.00114   -0.00567
 28 Cu    0.01282   -0.00761   -0.01271
 29 Cu    0.00671    0.00273   -0.00542
 30 Cu   -0.00403    0.00145    0.04672
 31 Cu    0.00494   -0.00061    0.03985
 32 Cu    0.01276   -0.00089   -0.07873
 33 Cu    0.01459   -0.02981   -0.10401
 34 Cu    0.00759   -0.00142    0.00047
 35 Cu    0.00707   -0.00392   -0.00101
 36 Cu    0.01654    0.00878   -0.01548
 37 Cu    0.03193    0.00008    0.01655
 38 Cu   -0.00165    0.00351    0.04352
 39 Cu    0.00417    0.00611    0.05138
 40 Cu   -0.00191   -0.01652   -0.07546
 41 Cu    0.01464   -0.02707   -0.08020
 42 Cu    0.00923   -0.00504   -0.04006
 43 Cu    0.00543    0.00083   -0.00494
 44 Cu    0.00704   -0.00109   -0.00001
 45 Cu    0.01710    0.00456   -0.00718
 46 Cu    0.00976    0.00510   -0.00285
 47 Cu    0.01103   -0.00140   -0.00738
 48 H     0.00676    0.10733    0.05447
 49 H    -0.40215    0.07755   -0.23062
 50 H     0.01429    0.04089    0.04335
 51 H    -0.00412    0.02082    0.00004
 52 H     0.00047    0.00507   -0.00467
 53 H    -0.00826    0.00237    0.01544
 54 H    -0.00322   -0.00151    0.00711
 55 H     0.01308    0.01417    0.00426
 56 H    -0.00178   -0.00739    0.01079
 57 H     0.01092    0.00486    0.00390
 58 H     0.00460   -0.00497    0.00179
 59 H     0.00240   -0.00129    0.00671
 60 H     0.01051   -0.00350   -0.00229
 61 H     0.00824    0.00815   -0.00578
 62 H    -0.00898   -0.02389    0.00828
 63 H    -0.01631    0.01678    0.00877
 64 H    -0.00069    0.00150    0.00420
 65 H     0.00695   -0.00110    0.00470
 66 O     0.13257   -0.03687    0.01580
 67 O    -0.01976    0.02673    0.02147
 68 O     0.01340    0.02060    0.01198
 69 O    -0.01987    0.00420    0.00045
 70 O     0.00213    0.00065   -0.00283
 71 O    -0.01427    0.00884    0.01718
 72 O     0.00707    0.00699    0.00391
 73 O     0.00146   -0.00262    0.00569

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H       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     1.162290    1.465206   14.197695    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451588    3.679033   14.179850    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.758202    1.467012   14.201382    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028203    3.680421   14.197862    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.329847    4.381806   16.368244    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.056602    2.180959   16.353243    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735089    4.411751   16.260458    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.485099    2.173694   16.279675    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738608    5.913940   14.190482    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022763    8.130841   14.187500    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303802    5.886952   14.216380    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586652    8.138547   14.179002    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.598364    6.628744   16.269781    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307187    8.826988   16.289218    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028689    6.616633   16.303252    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.307557    1.452631   14.194100    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.591856    3.685022   14.176127    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.192518    4.415607   16.246090    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.633733    2.160037   16.305375    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165009    5.914369   14.183294    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455055    8.132994   14.175482    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.744704    8.855429   16.265090    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.454405    6.637225   16.290275    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.171850    8.847756   16.251002    ( 0.0000,  0.0000,  0.0000)
  48 H      0.378209    1.852864   19.717086    ( 0.0000,  0.0000,  0.0000)
  49 H      6.698830    3.027633   17.358069    ( 0.0000,  0.0000,  0.0000)
  50 H      6.675544    2.557519   20.044473    ( 0.0000,  0.0000,  0.0000)
  51 H      3.005420    4.658301   19.660041    ( 0.0000,  0.0000,  0.0000)
  52 H      4.185747    4.546473   18.590107    ( 0.0000,  0.0000,  0.0000)
  53 H      0.741167    3.972081   19.680672    ( 0.0000,  0.0000,  0.0000)
  54 H      1.365127    4.889855   18.536670    ( 0.0000,  0.0000,  0.0000)
  55 H      4.736528    1.519979   20.271407    ( 0.0000,  0.0000,  0.0000)
  56 H      4.650790    3.099423   20.301398    ( 0.0000,  0.0000,  0.0000)
  57 H      0.371159    6.166243   19.672731    ( 0.0000,  0.0000,  0.0000)
  58 H      7.359561    7.070739   18.575675    ( 0.0000,  0.0000,  0.0000)
  59 H      6.102314    6.830452   20.129947    ( 0.0000,  0.0000,  0.0000)
  60 H      3.021956    9.005007   19.657910    ( 0.0000,  0.0000,  0.0000)
  61 H      4.194386    8.941451   18.578542    ( 0.0000,  0.0000,  0.0000)
  62 H      0.810834    8.462157   19.703626    ( 0.0000,  0.0000,  0.0000)
  63 H      1.358915    9.353210   18.537818    ( 0.0000,  0.0000,  0.0000)
  64 H      4.658752    5.906425   20.080552    ( 0.0000,  0.0000,  0.0000)
  65 H      4.609150    7.630184   20.092614    ( 0.0000,  0.0000,  0.0000)
  66 O      7.595724    2.711571   19.617315    ( 0.0000,  0.0000,  0.0000)
  67 O      4.025083    4.618138   19.579397    ( 0.0000,  0.0000,  0.0000)
  68 O      1.366744    0.387799   19.543114    ( 0.0000,  0.0000,  0.0000)
  69 O      5.168589    2.327848   20.662655    ( 0.0000,  0.0000,  0.0000)
  70 O      7.502408    7.017070   19.572264    ( 0.0000,  0.0000,  0.0000)
  71 O      4.037036    8.906080   19.571958    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322495    4.843350   19.540172    ( 0.0000,  0.0000,  0.0000)
  73 O      5.108507    6.776398   20.471367    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:16:26  -4.22   +inf  -270.265049    3             
iter:   2  12:17:29  -5.61  -3.66  -270.263024    3             
iter:   3  12:18:33  -5.28  -3.79  -270.262044    2             
iter:   4  12:19:36  -4.80  -3.77  -270.262482    2             
iter:   5  12:20:40  -5.92  -3.88  -270.261951    3             
iter:   6  12:21:43  -5.57  -4.12  -270.261385    2             
iter:   7  12:22:47  -5.63  -4.31  -270.261382    2             
iter:   8  12:23:50  -6.64  -4.49  -270.261444    2             
iter:   9  12:24:54  -6.05  -4.52  -270.261321    2             
iter:  10  12:25:57  -7.36  -4.63  -270.261343    2             
iter:  11  12:27:01  -8.20  -4.88  -270.261331    2             

Converged after 11 iterations.

Dipole moment: (40.916836, -3.669798, 0.059751) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.687957
Potential:     +456.456158
External:        +0.000000
XC:            -127.727540
Entropy (-ST):   -0.519128
Local:          +10.957573
--------------------------
Free energy:   -270.520895
Extrapolated:  -270.261331

Fermi level: -2.27638

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53443    0.23240
  0   296     -2.50287    0.22648
  0   297     -2.36004    0.17443
  0   298     -2.03574    0.02067

  1   295     -2.61040    0.24145
  1   296     -2.55738    0.23580
  1   297     -2.45407    0.21383
  1   298     -2.38063    0.18483



Forces in eV/Ang:
  0 Cu    0.00189   -0.00480    0.03528
  1 Cu   -0.00430   -0.00243    0.04933
  2 Cu    0.00326   -0.00143    0.03887
  3 Cu   -0.00005   -0.00201    0.02907
  4 Cu    0.00922   -0.01340   -0.05421
  5 Cu    0.00654    0.00831    0.03150
  6 Cu   -0.01500   -0.03175   -0.04654
  7 Cu    0.00144   -0.02008   -0.06299
  8 Cu    0.00646   -0.00093    0.00361
  9 Cu    0.00761   -0.00302   -0.00612
 10 Cu    0.01478    0.00114    0.00600
 11 Cu    0.00049   -0.00182   -0.01297
 12 Cu   -0.00556    0.03877   -0.03383
 13 Cu    0.03807    0.01529    0.03004
 14 Cu    0.00076    0.00001   -0.00665
 15 Cu    0.01690    0.00022   -0.00228
 16 Cu   -0.00230    0.00281    0.04818
 17 Cu    0.00816   -0.00136    0.03959
 18 Cu    0.00632    0.00548    0.03243
 19 Cu   -0.01041    0.00046    0.04014
 20 Cu   -0.00691   -0.06113   -0.01363
 21 Cu    0.01218   -0.00829   -0.03769
 22 Cu   -0.01799    0.01301   -0.07291
 23 Cu    0.00552   -0.00288   -0.00207
 24 Cu    0.00725   -0.00175   -0.00589
 25 Cu    0.00494   -0.00268   -0.00342
 26 Cu    0.00764   -0.00312   -0.00647
 27 Cu    0.01300    0.00021   -0.00548
 28 Cu    0.01453   -0.00306   -0.00644
 29 Cu    0.00577    0.00336   -0.00638
 30 Cu   -0.00389    0.00148    0.04746
 31 Cu    0.00487   -0.00080    0.04028
 32 Cu    0.01299   -0.00090   -0.07941
 33 Cu    0.01523   -0.03092   -0.10433
 34 Cu    0.00827   -0.00080    0.00022
 35 Cu    0.00741   -0.00366   -0.00086
 36 Cu    0.01886    0.00687   -0.01358
 37 Cu    0.03101   -0.00323    0.02132
 38 Cu   -0.00137    0.00316    0.04251
 39 Cu    0.00401    0.00628    0.05001
 40 Cu   -0.00246   -0.01483   -0.07526
 41 Cu    0.01533   -0.02513   -0.07921
 42 Cu    0.00903   -0.00574   -0.03944
 43 Cu    0.00612    0.00027   -0.00467
 44 Cu    0.00731   -0.00113   -0.00144
 45 Cu    0.01720    0.00566   -0.00215
 46 Cu    0.00900    0.00553   -0.00323
 47 Cu    0.01024    0.00066    0.00204
 48 H     0.10960   -0.06174    0.08856
 49 H    -0.40557    0.07886   -0.23763
 50 H     0.10207    0.05056    0.00188
 51 H    -0.01465    0.02301    0.00156
 52 H    -0.00545    0.00740    0.01749
 53 H    -0.00099   -0.00153    0.01544
 54 H    -0.00585    0.00299    0.00927
 55 H    -0.00228   -0.00919   -0.01112
 56 H    -0.01828    0.01242   -0.00287
 57 H     0.00908    0.00493    0.00032
 58 H     0.00148   -0.00429   -0.01297
 59 H     0.00007    0.00030    0.00665
 60 H    -0.02258   -0.00837   -0.00221
 61 H     0.00133    0.00427    0.02286
 62 H     0.02156    0.01720    0.00251
 63 H    -0.02088    0.02507    0.02367
 64 H    -0.00407   -0.00157    0.00188
 65 H     0.00561   -0.00252    0.00435
 66 O    -0.08635    0.15266    0.04617
 67 O    -0.00315    0.02682   -0.00903
 68 O    -0.01914   -0.04038    0.00038
 69 O     0.02709    0.00942    0.01892
 70 O     0.00850    0.00169    0.01161
 71 O     0.02747    0.00079   -0.02152
 72 O    -0.00186    0.01145    0.00306
 73 O     0.00683    0.00275    0.00645

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H       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     1.162385    1.465185   14.197667    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451926    3.679067   14.179540    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.758629    1.467064   14.201903    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028315    3.680425   14.197829    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.330253    4.380916   16.368613    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.057475    2.181324   16.354476    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735425    4.411861   16.260295    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.485444    2.174064   16.279595    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.739013    5.913868   14.190309    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023013    8.130890   14.187737    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304252    5.886711   14.216295    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586702    8.138530   14.178883    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.598462    6.628596   16.269650    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307430    8.827153   16.288980    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029194    6.616427   16.303187    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.307719    1.452745   14.194034    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.592012    3.684907   14.176122    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.192903    4.415978   16.245283    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.634269    2.160305   16.305596    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165337    5.914618   14.183005    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455395    8.132959   14.175380    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.744954    8.855788   16.265500    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.454711    6.637466   16.290107    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172030    8.847797   16.250217    ( 0.0000,  0.0000,  0.0000)
  48 H      0.376413    1.848667   19.705873    ( 0.0000,  0.0000,  0.0000)
  49 H      6.689341    3.019249   17.357774    ( 0.0000,  0.0000,  0.0000)
  50 H      6.674347    2.556245   20.040733    ( 0.0000,  0.0000,  0.0000)
  51 H      3.005869    4.655555   19.659258    ( 0.0000,  0.0000,  0.0000)
  52 H      4.187439    4.542370   18.590818    ( 0.0000,  0.0000,  0.0000)
  53 H      0.739231    3.972162   19.677568    ( 0.0000,  0.0000,  0.0000)
  54 H      1.367167    4.889696   18.535731    ( 0.0000,  0.0000,  0.0000)
  55 H      4.737310    1.518894   20.272981    ( 0.0000,  0.0000,  0.0000)
  56 H      4.649983    3.099241   20.303318    ( 0.0000,  0.0000,  0.0000)
  57 H      0.372338    6.167105   19.673302    ( 0.0000,  0.0000,  0.0000)
  58 H      7.360687    7.070466   18.575276    ( 0.0000,  0.0000,  0.0000)
  59 H      6.102925    6.829715   20.129515    ( 0.0000,  0.0000,  0.0000)
  60 H      3.022718    9.007908   19.659177    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195238    8.945307   18.579881    ( 0.0000,  0.0000,  0.0000)
  62 H      0.811765    8.463441   19.702906    ( 0.0000,  0.0000,  0.0000)
  63 H      1.363765    9.346917   18.534671    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659269    5.905861   20.080361    ( 0.0000,  0.0000,  0.0000)
  65 H      4.609952    7.629422   20.092385    ( 0.0000,  0.0000,  0.0000)
  66 O      7.587309    2.716238   19.614184    ( 0.0000,  0.0000,  0.0000)
  67 O      4.025705    4.616262   19.579096    ( 0.0000,  0.0000,  0.0000)
  68 O      1.366360    0.386486   19.539749    ( 0.0000,  0.0000,  0.0000)
  69 O      5.170105    2.327715   20.664831    ( 0.0000,  0.0000,  0.0000)
  70 O      7.502671    7.016950   19.573017    ( 0.0000,  0.0000,  0.0000)
  71 O      4.039236    8.907557   19.571703    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322552    4.842365   19.538866    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109180    6.775889   20.471057    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:28:42  -4.11   +inf  -270.264162    3             
iter:   2  12:29:46  -5.24  -3.49  -270.263410    3             
iter:   3  12:30:50  -5.81  -3.57  -270.262541    3             
iter:   4  12:31:54  -5.02  -3.67  -270.261808    3             
iter:   5  12:32:57  -5.78  -3.80  -270.261402    3             
iter:   6  12:34:01  -5.71  -4.05  -270.261324    3             
iter:   7  12:35:04  -6.00  -4.23  -270.261250    3             
iter:   8  12:36:08  -6.61  -4.27  -270.261170    2             
iter:   9  12:37:12  -6.24  -4.39  -270.261210    2             
iter:  10  12:38:15  -7.71  -4.68  -270.261183    2             

Converged after 10 iterations.

Dipole moment: (41.226087, -4.000785, 0.057567) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.851117
Potential:     +456.576564
External:        +0.000000
XC:            -127.677588
Entropy (-ST):   -0.519147
Local:          +10.950531
--------------------------
Free energy:   -270.520757
Extrapolated:  -270.261183

Fermi level: -2.27822

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53644    0.23243
  0   296     -2.50469    0.22648
  0   297     -2.36195    0.17448
  0   298     -2.03774    0.02070

  1   295     -2.61237    0.24146
  1   296     -2.55923    0.23580
  1   297     -2.45588    0.21382
  1   298     -2.38242    0.18481



Forces in eV/Ang:
  0 Cu    0.00202   -0.00446    0.03544
  1 Cu   -0.00444   -0.00243    0.04960
  2 Cu    0.00311   -0.00144    0.03877
  3 Cu    0.00025   -0.00199    0.02929
  4 Cu    0.00943   -0.01501   -0.05533
  5 Cu    0.00765    0.00926    0.03171
  6 Cu   -0.01486   -0.03185   -0.04749
  7 Cu    0.00060   -0.02005   -0.06347
  8 Cu    0.00736    0.00013    0.00199
  9 Cu    0.00733   -0.00343   -0.00597
 10 Cu    0.01410    0.00107    0.00409
 11 Cu    0.00038   -0.00163   -0.01396
 12 Cu   -0.00368    0.04336   -0.03387
 13 Cu    0.03836    0.01527    0.02740
 14 Cu    0.00023    0.00421   -0.00899
 15 Cu    0.01658   -0.00103   -0.00549
 16 Cu   -0.00236    0.00266    0.04796
 17 Cu    0.00818   -0.00120    0.03929
 18 Cu    0.00637    0.00512    0.03207
 19 Cu   -0.01038    0.00046    0.03989
 20 Cu   -0.00742   -0.06094   -0.01443
 21 Cu    0.01257   -0.00843   -0.03911
 22 Cu   -0.01789    0.01248   -0.07413
 23 Cu    0.00474   -0.00167    0.00003
 24 Cu    0.00633   -0.00236   -0.00642
 25 Cu    0.00348   -0.00241   -0.00187
 26 Cu    0.00793   -0.00336   -0.00711
 27 Cu    0.01322   -0.00110   -0.00321
 28 Cu    0.01412   -0.00865   -0.00884
 29 Cu    0.00413    0.00354   -0.00564
 30 Cu   -0.00387    0.00150    0.04750
 31 Cu    0.00471   -0.00079    0.04039
 32 Cu    0.01315   -0.00072   -0.08087
 33 Cu    0.01544   -0.03132   -0.10545
 34 Cu    0.00820   -0.00188   -0.00173
 35 Cu    0.00807   -0.00260    0.00039
 36 Cu    0.01827    0.00930   -0.01425
 37 Cu    0.03250   -0.00158    0.01912
 38 Cu   -0.00135    0.00313    0.04190
 39 Cu    0.00393    0.00621    0.04981
 40 Cu   -0.00236   -0.01394   -0.07691
 41 Cu    0.01619   -0.02437   -0.08028
 42 Cu    0.00945   -0.00584   -0.04114
 43 Cu    0.00593   -0.00025   -0.00373
 44 Cu    0.00754   -0.00063   -0.00175
 45 Cu    0.01580    0.00129   -0.00651
 46 Cu    0.01026    0.00628   -0.00223
 47 Cu    0.01214   -0.00328   -0.00111
 48 H    -0.08256    0.27167    0.05170
 49 H    -0.41216    0.07934   -0.24610
 50 H    -0.06574    0.03538    0.08750
 51 H    -0.01004    0.02325    0.00134
 52 H    -0.00233    0.00466   -0.00321
 53 H    -0.00529    0.00666    0.02078
 54 H    -0.00726    0.00542    0.00100
 55 H     0.02018    0.03394    0.01467
 56 H     0.01133   -0.02594    0.01857
 57 H     0.00891   -0.00418    0.00073
 58 H     0.00468   -0.00710    0.02096
 59 H     0.00677    0.00076    0.00496
 60 H     0.04060   -0.01648   -0.00746
 61 H     0.01313    0.00621   -0.03742
 62 H    -0.02918   -0.05399    0.01605
 63 H    -0.02324    0.02494   -0.00389
 64 H    -0.00194    0.00067    0.00335
 65 H     0.00908   -0.00317    0.00383
 66 O     0.33263   -0.20997   -0.00526
 67 O    -0.01382    0.02920    0.02046
 68 O     0.02937    0.07579    0.02778
 69 O    -0.06139   -0.00602   -0.02374
 70 O     0.00093    0.00787   -0.03247
 71 O    -0.06385    0.00412    0.05456
 72 O     0.00483    0.00904    0.01351
 73 O    -0.00750   -0.00349    0.00413

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H       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     1.162398    1.465210   14.197687    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451942    3.679062   14.179524    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.758645    1.467070   14.201899    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028334    3.680421   14.197807    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.330271    4.380917   16.368672    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.057531    2.181329   16.354564    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735428    4.411896   16.260286    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.485441    2.174072   16.279591    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.739031    5.913872   14.190323    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023046    8.130873   14.187722    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304270    5.886687   14.216299    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586733    8.138512   14.178858    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.598508    6.628576   16.269678    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307477    8.827120   16.288972    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029215    6.616425   16.303191    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.307753    1.452753   14.194025    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.592039    3.684903   14.176173    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.192943    4.416029   16.245270    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.634311    2.160300   16.305709    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165368    5.914606   14.183014    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455425    8.132970   14.175388    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.744973    8.855752   16.265486    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.454741    6.637487   16.290125    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172069    8.847763   16.250238    ( 0.0000,  0.0000,  0.0000)
  48 H      0.374851    1.851282   19.705376    ( 0.0000,  0.0000,  0.0000)
  49 H      6.688743    3.018736   17.357755    ( 0.0000,  0.0000,  0.0000)
  50 H      6.672879    2.556083   20.041121    ( 0.0000,  0.0000,  0.0000)
  51 H      3.005859    4.655382   19.659254    ( 0.0000,  0.0000,  0.0000)
  52 H      4.187443    4.541967   18.590717    ( 0.0000,  0.0000,  0.0000)
  53 H      0.739058    3.972364   19.677435    ( 0.0000,  0.0000,  0.0000)
  54 H      1.367236    4.890005   18.535662    ( 0.0000,  0.0000,  0.0000)
  55 H      4.737466    1.519061   20.273202    ( 0.0000,  0.0000,  0.0000)
  56 H      4.650103    3.098787   20.303601    ( 0.0000,  0.0000,  0.0000)
  57 H      0.372353    6.167165   19.673298    ( 0.0000,  0.0000,  0.0000)
  58 H      7.360729    7.070437   18.575415    ( 0.0000,  0.0000,  0.0000)
  59 H      6.102993    6.829707   20.129437    ( 0.0000,  0.0000,  0.0000)
  60 H      3.023170    9.007778   19.659159    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195299    8.945436   18.579451    ( 0.0000,  0.0000,  0.0000)
  62 H      0.811356    8.462918   19.703005    ( 0.0000,  0.0000,  0.0000)
  63 H      1.363685    9.347004   18.534487    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659317    5.905765   20.080324    ( 0.0000,  0.0000,  0.0000)
  65 H      4.609983    7.629265   20.092329    ( 0.0000,  0.0000,  0.0000)
  66 O      7.590307    2.713660   19.613780    ( 0.0000,  0.0000,  0.0000)
  67 O      4.025617    4.616127   19.579287    ( 0.0000,  0.0000,  0.0000)
  68 O      1.366598    0.387374   19.539919    ( 0.0000,  0.0000,  0.0000)
  69 O      5.169448    2.327503   20.664567    ( 0.0000,  0.0000,  0.0000)
  70 O      7.502600    7.017098   19.572603    ( 0.0000,  0.0000,  0.0000)
  71 O      4.038515    8.907567   19.572289    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322557    4.842443   19.538925    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109076    6.775751   20.471004    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:42:00  -4.90   +inf  -270.266083    3             
iter:   2  12:43:04  -5.07  -3.49  -270.264663    2             
iter:   3  12:44:07  -5.92  -3.56  -270.263276    2             
iter:   4  12:45:11  -5.25  -4.10  -270.263118    3             
iter:   5  12:46:15  -6.06  -4.19  -270.262824    2             
iter:   6  12:47:18  -6.18  -4.29  -270.262859    2             
iter:   7  12:48:22  -6.81  -4.54  -270.262848    2             
iter:   8  12:49:25  -7.54  -4.68  -270.262842    2             

Converged after 8 iterations.

Dipole moment: (41.100537, -3.976996, 0.057665) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.783511
Potential:     +456.526784
External:        +0.000000
XC:            -127.708006
Entropy (-ST):   -0.519096
Local:          +10.961439
--------------------------
Free energy:   -270.522390
Extrapolated:  -270.262842

Fermi level: -2.27733

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53551    0.23242
  0   296     -2.50371    0.22646
  0   297     -2.36097    0.17443
  0   298     -2.03702    0.02074

  1   295     -2.61144    0.24145
  1   296     -2.55832    0.23580
  1   297     -2.45513    0.21386
  1   298     -2.38160    0.18485



Forces in eV/Ang:
  0 Cu    0.00199   -0.00459    0.03763
  1 Cu   -0.00473   -0.00260    0.05146
  2 Cu    0.00309   -0.00167    0.04095
  3 Cu    0.00026   -0.00204    0.03121
  4 Cu    0.00927   -0.01469   -0.05401
  5 Cu    0.00772    0.00857    0.03265
  6 Cu   -0.01490   -0.03139   -0.04602
  7 Cu    0.00035   -0.02065   -0.06233
  8 Cu    0.00733   -0.00043    0.00346
  9 Cu    0.00723   -0.00219   -0.00464
 10 Cu    0.01444    0.00100    0.00459
 11 Cu    0.00010   -0.00109   -0.01384
 12 Cu   -0.00546    0.04258   -0.03027
 13 Cu    0.04145    0.01576    0.03649
 14 Cu   -0.00125    0.00207   -0.00390
 15 Cu    0.01578    0.00041   -0.00128
 16 Cu   -0.00229    0.00314    0.04971
 17 Cu    0.00816   -0.00110    0.04137
 18 Cu    0.00615    0.00523    0.03381
 19 Cu   -0.01017    0.00069    0.04164
 20 Cu   -0.00691   -0.06141   -0.01226
 21 Cu    0.01277   -0.00788   -0.03653
 22 Cu   -0.01776    0.01340   -0.07161
 23 Cu    0.00419   -0.00150   -0.00032
 24 Cu    0.00663   -0.00333   -0.00632
 25 Cu    0.00420   -0.00165   -0.00236
 26 Cu    0.00831   -0.00439   -0.00624
 27 Cu    0.01381   -0.00166   -0.00206
 28 Cu    0.01416   -0.00632   -0.00323
 29 Cu    0.00462    0.00429   -0.00319
 30 Cu   -0.00382    0.00106    0.04959
 31 Cu    0.00498   -0.00089    0.04209
 32 Cu    0.01342   -0.00168   -0.07951
 33 Cu    0.01568   -0.03096   -0.10389
 34 Cu    0.00821   -0.00204   -0.00066
 35 Cu    0.00882   -0.00169    0.00083
 36 Cu    0.02111    0.00850   -0.01069
 37 Cu    0.03143   -0.00416    0.02046
 38 Cu   -0.00121    0.00339    0.04378
 39 Cu    0.00375    0.00632    0.05167
 40 Cu   -0.00236   -0.01440   -0.07438
 41 Cu    0.01583   -0.02456   -0.07764
 42 Cu    0.00923   -0.00528   -0.03845
 43 Cu    0.00619    0.00027   -0.00371
 44 Cu    0.00699   -0.00209   -0.00178
 45 Cu    0.01687    0.00326    0.00058
 46 Cu    0.00946    0.00502    0.00020
 47 Cu    0.01195   -0.00153    0.00767
 48 H     0.04480    0.05855    0.08572
 49 H    -0.41119    0.08093   -0.24641
 50 H     0.04784    0.04880    0.03345
 51 H    -0.01247    0.02641    0.00088
 52 H    -0.00605    0.00932    0.00690
 53 H    -0.00045    0.00173    0.01907
 54 H    -0.00951    0.00634    0.00573
 55 H     0.00353    0.00524   -0.00334
 56 H    -0.00600   -0.00100    0.00307
 57 H     0.00681   -0.00018   -0.00163
 58 H     0.00165   -0.00455    0.00108
 59 H     0.00193    0.00127    0.00579
 60 H    -0.00248   -0.01654   -0.00680
 61 H     0.00360    0.00105    0.00247
 62 H     0.00399   -0.00998    0.00552
 63 H    -0.02754    0.02862    0.01288
 64 H    -0.00367   -0.00004    0.00155
 65 H     0.00595   -0.00161    0.00323
 66 O     0.05734    0.01941    0.00948
 67 O    -0.00748    0.02235    0.00514
 68 O     0.00676   -0.01130    0.01420
 69 O     0.00054    0.00679    0.00370
 70 O     0.00859    0.00425   -0.00681
 71 O    -0.00469    0.00452    0.00308
 72 O    -0.00112    0.01182    0.00582
 73 O     0.00270   -0.00164    0.00328

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        O       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H       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     1.162426    1.465260   14.197755    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451973    3.679070   14.179508    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.758682    1.467080   14.201897    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028374    3.680421   14.197764    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.330288    4.380893   16.368875    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.057690    2.181343   16.354889    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735411    4.411943   16.260344    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.485416    2.174113   16.279645    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.739060    5.913886   14.190352    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023123    8.130822   14.187691    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304321    5.886644   14.216303    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586809    8.138457   14.178817    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.598617    6.628523   16.269758    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307583    8.827083   16.289041    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029267    6.616430   16.303240    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.307826    1.452768   14.194022    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.592109    3.684907   14.176296    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.193070    4.416130   16.245297    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.634381    2.160249   16.305982    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165441    5.914589   14.183035    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455482    8.132976   14.175406    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745027    8.855699   16.265561    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.454795    6.637516   16.290203    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172152    8.847712   16.250419    ( 0.0000,  0.0000,  0.0000)
  48 H      0.373201    1.854012   19.704729    ( 0.0000,  0.0000,  0.0000)
  49 H      6.687533    3.017553   17.357793    ( 0.0000,  0.0000,  0.0000)
  50 H      6.671233    2.555899   20.041177    ( 0.0000,  0.0000,  0.0000)
  51 H      3.005801    4.655025   19.659237    ( 0.0000,  0.0000,  0.0000)
  52 H      4.187397    4.541109   18.590644    ( 0.0000,  0.0000,  0.0000)
  53 H      0.738742    3.972754   19.677098    ( 0.0000,  0.0000,  0.0000)
  54 H      1.367360    4.890728   18.535574    ( 0.0000,  0.0000,  0.0000)
  55 H      4.737584    1.519030   20.273450    ( 0.0000,  0.0000,  0.0000)
  56 H      4.650106    3.098145   20.304001    ( 0.0000,  0.0000,  0.0000)
  57 H      0.372356    6.167359   19.673253    ( 0.0000,  0.0000,  0.0000)
  58 H      7.360780    7.070409   18.575433    ( 0.0000,  0.0000,  0.0000)
  59 H      6.103073    6.829693   20.129271    ( 0.0000,  0.0000,  0.0000)
  60 H      3.023547    9.007480   19.659128    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195293    8.945651   18.579069    ( 0.0000,  0.0000,  0.0000)
  62 H      0.810925    8.462395   19.703068    ( 0.0000,  0.0000,  0.0000)
  63 H      1.363443    9.347251   18.534312    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659401    5.905532   20.080207    ( 0.0000,  0.0000,  0.0000)
  65 H      4.610003    7.628928   20.092190    ( 0.0000,  0.0000,  0.0000)
  66 O      7.592966    2.711235   19.613074    ( 0.0000,  0.0000,  0.0000)
  67 O      4.025512    4.615706   19.579483    ( 0.0000,  0.0000,  0.0000)
  68 O      1.366793    0.388080   19.540109    ( 0.0000,  0.0000,  0.0000)
  69 O      5.168888    2.327150   20.664378    ( 0.0000,  0.0000,  0.0000)
  70 O      7.502551    7.017383   19.572045    ( 0.0000,  0.0000,  0.0000)
  71 O      4.037766    8.907592   19.572854    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322482    4.842661   19.538939    ( 0.0000,  0.0000,  0.0000)
  73 O      5.108993    6.775466   20.470866    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:51:29  -4.93   +inf  -270.263282    3             
iter:   2  12:52:33  -5.65  -3.66  -270.262888    3             
iter:   3  12:53:37  -6.13  -3.83  -270.262355    2             
iter:   4  12:54:41  -5.64  -3.96  -270.262258    3             
iter:   5  12:55:44  -6.08  -4.12  -270.262057    2             
iter:   6  12:56:48  -6.25  -4.45  -270.262000    2             
iter:   7  12:57:51  -6.43  -4.53  -270.262031    2             
iter:   8  12:58:55  -7.61  -4.66  -270.262007    2             

Converged after 8 iterations.

Dipole moment: (40.981699, -3.955097, 0.060092) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.501616
Potential:     +456.290850
External:        +0.000000
XC:            -127.754625
Entropy (-ST):   -0.519168
Local:          +10.962967
--------------------------
Free energy:   -270.521590
Extrapolated:  -270.262007

Fermi level: -2.27605

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53441    0.23245
  0   296     -2.50238    0.22645
  0   297     -2.35984    0.17451
  0   298     -2.03555    0.02070

  1   295     -2.61018    0.24145
  1   296     -2.55708    0.23581
  1   297     -2.45369    0.21381
  1   298     -2.38022    0.18479



Forces in eV/Ang:
  0 Cu    0.00247   -0.00565    0.03632
  1 Cu   -0.00389   -0.00173    0.05097
  2 Cu    0.00280   -0.00242    0.03940
  3 Cu    0.00013   -0.00118    0.03021
  4 Cu    0.01046   -0.01454   -0.05471
  5 Cu    0.00809    0.00924    0.03312
  6 Cu   -0.01497   -0.03165   -0.04672
  7 Cu    0.00128   -0.01994   -0.06181
  8 Cu    0.00769    0.00028    0.00406
  9 Cu    0.00726   -0.00637   -0.00623
 10 Cu    0.01436    0.00111    0.00499
 11 Cu    0.00066   -0.00366   -0.01544
 12 Cu   -0.00356    0.04046   -0.03229
 13 Cu    0.03983    0.01549    0.02957
 14 Cu   -0.00067   -0.00041   -0.00701
 15 Cu    0.01546   -0.00064   -0.00729
 16 Cu   -0.00239    0.00355    0.04937
 17 Cu    0.00793   -0.00192    0.04005
 18 Cu    0.00675    0.00628    0.03369
 19 Cu   -0.01032   -0.00018    0.04148
 20 Cu   -0.00809   -0.06119   -0.01533
 21 Cu    0.01253   -0.00849   -0.04032
 22 Cu   -0.01859    0.01198   -0.07539
 23 Cu    0.00595   -0.00222   -0.00371
 24 Cu    0.00648    0.00062   -0.00804
 25 Cu    0.00350   -0.00295   -0.00352
 26 Cu    0.00687   -0.00012   -0.00731
 27 Cu    0.01125   -0.00309   -0.00476
 28 Cu    0.01326   -0.00623   -0.00944
 29 Cu    0.00661    0.00389   -0.00531
 30 Cu   -0.00402    0.00069    0.04870
 31 Cu    0.00428   -0.00015    0.04163
 32 Cu    0.01219   -0.00020   -0.07962
 33 Cu    0.01468   -0.03111   -0.10466
 34 Cu    0.00779   -0.00191   -0.00269
 35 Cu    0.00783   -0.00489    0.00013
 36 Cu    0.01864    0.00480   -0.01303
 37 Cu    0.03391   -0.00234    0.01487
 38 Cu   -0.00172    0.00401    0.04306
 39 Cu    0.00414    0.00548    0.05087
 40 Cu   -0.00225   -0.01439   -0.07827
 41 Cu    0.01705   -0.02484   -0.08097
 42 Cu    0.01040   -0.00576   -0.04260
 43 Cu    0.00505   -0.00106   -0.00629
 44 Cu    0.00813    0.00282   -0.00272
 45 Cu    0.01644    0.00624   -0.00483
 46 Cu    0.00971    0.00564   -0.00140
 47 Cu    0.01294    0.00172    0.00161
 48 H     0.17338   -0.16452    0.11218
 49 H    -0.41264    0.08269   -0.24818
 50 H     0.15347    0.05651   -0.01649
 51 H    -0.01365    0.02613    0.00173
 52 H    -0.00775    0.00947    0.01717
 53 H     0.00650   -0.00392    0.01620
 54 H    -0.01014    0.00562    0.00969
 55 H    -0.01124   -0.02061   -0.01701
 56 H    -0.02423    0.02167   -0.00859
 57 H     0.00551    0.00337   -0.00320
 58 H    -0.00134   -0.00311   -0.02074
 59 H    -0.00213    0.00067    0.00627
 60 H    -0.04536   -0.01208   -0.00322
 61 H    -0.00399   -0.00000    0.03983
 62 H     0.03267    0.03226   -0.00240
 63 H    -0.02686    0.03018    0.02919
 64 H    -0.00539   -0.00214    0.00016
 65 H     0.00249   -0.00005    0.00365
 66 O    -0.18874    0.23577    0.04159
 67 O    -0.00347    0.01906   -0.00480
 68 O    -0.01540   -0.06653    0.00789
 69 O     0.04655    0.01524    0.02244
 70 O     0.01291   -0.00315    0.02032
 71 O     0.04822    0.00006   -0.03809
 72 O    -0.00656    0.01471    0.00410
 73 O     0.01047    0.00119    0.00274

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H       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     1.162430    1.465266   14.197766    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451977    3.679061   14.179504    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.758686    1.467081   14.201898    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028379    3.680415   14.197756    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.330292    4.380885   16.368895    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.057706    2.181344   16.354914    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735409    4.411939   16.260347    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.485412    2.174116   16.279639    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.739067    5.913886   14.190346    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023131    8.130826   14.187683    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304325    5.886637   14.216300    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586814    8.138462   14.178810    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.598622    6.628513   16.269760    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307591    8.827082   16.289037    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029279    6.616431   16.303242    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.307833    1.452770   14.194017    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.592114    3.684900   14.176308    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.193079    4.416130   16.245298    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.634394    2.160246   16.305997    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165446    5.914584   14.183031    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455490    8.132988   14.175405    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745032    8.855704   16.265561    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.454800    6.637519   16.290210    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172163    8.847718   16.250432    ( 0.0000,  0.0000,  0.0000)
  48 H      0.373513    1.853471   19.704772    ( 0.0000,  0.0000,  0.0000)
  49 H      6.687404    3.017434   17.357793    ( 0.0000,  0.0000,  0.0000)
  50 H      6.671468    2.555916   20.040992    ( 0.0000,  0.0000,  0.0000)
  51 H      3.005788    4.654991   19.659236    ( 0.0000,  0.0000,  0.0000)
  52 H      4.187382    4.541023   18.590677    ( 0.0000,  0.0000,  0.0000)
  53 H      0.738735    3.972775   19.677053    ( 0.0000,  0.0000,  0.0000)
  54 H      1.367368    4.890805   18.535580    ( 0.0000,  0.0000,  0.0000)
  55 H      4.737542    1.518931   20.273423    ( 0.0000,  0.0000,  0.0000)
  56 H      4.650038    3.098170   20.303992    ( 0.0000,  0.0000,  0.0000)
  57 H      0.372350    6.167392   19.673240    ( 0.0000,  0.0000,  0.0000)
  58 H      7.360773    7.070413   18.575355    ( 0.0000,  0.0000,  0.0000)
  59 H      6.103064    6.829690   20.129255    ( 0.0000,  0.0000,  0.0000)
  60 H      3.023424    9.007458   19.659134    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195263    8.945664   18.579172    ( 0.0000,  0.0000,  0.0000)
  62 H      0.810994    8.462500   19.703042    ( 0.0000,  0.0000,  0.0000)
  63 H      1.363414    9.347286   18.534355    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659402    5.905500   20.080188    ( 0.0000,  0.0000,  0.0000)
  65 H      4.609992    7.628898   20.092175    ( 0.0000,  0.0000,  0.0000)
  66 O      7.592288    2.711807   19.613100    ( 0.0000,  0.0000,  0.0000)
  67 O      4.025518    4.615644   19.579460    ( 0.0000,  0.0000,  0.0000)
  68 O      1.366728    0.387910   19.540100    ( 0.0000,  0.0000,  0.0000)
  69 O      5.169019    2.327136   20.664438    ( 0.0000,  0.0000,  0.0000)
  70 O      7.502566    7.017389   19.572086    ( 0.0000,  0.0000,  0.0000)
  71 O      4.037893    8.907583   19.572749    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322453    4.842696   19.538927    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109016    6.775446   20.470848    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:00:58  -4.88   +inf  -270.265125    2             
iter:   2  13:02:02  -5.33  -3.68  -270.263628    2             
iter:   3  13:03:06  -6.10  -3.77  -270.262820    2             
iter:   4  13:04:09  -5.57  -4.41  -270.262520    2             
iter:   5  13:05:13  -6.73  -4.75  -270.262497    2             
iter:   6  13:06:17  -7.40  -4.89  -270.262507    2             
iter:   7  13:07:20  -7.04  -4.95  -270.262496    2             
iter:   8  13:08:24  -7.94  -5.26  -270.262498    2             

Converged after 8 iterations.

Dipole moment: (41.009452, -3.959028, 0.059473) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.578127
Potential:     +456.361347
External:        +0.000000
XC:            -127.739756
Entropy (-ST):   -0.519145
Local:          +10.953610
--------------------------
Free energy:   -270.522071
Extrapolated:  -270.262498

Fermi level: -2.27645

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53479    0.23245
  0   296     -2.50284    0.22646
  0   297     -2.36021    0.17449
  0   298     -2.03604    0.02072

  1   295     -2.61056    0.24145
  1   296     -2.55746    0.23581
  1   297     -2.45416    0.21383
  1   298     -2.38064    0.18481



Forces in eV/Ang:
  0 Cu    0.00216   -0.00414    0.03618
  1 Cu   -0.00454   -0.00237    0.05035
  2 Cu    0.00293   -0.00121    0.03946
  3 Cu    0.00023   -0.00180    0.03004
  4 Cu    0.00965   -0.01512   -0.05458
  5 Cu    0.00775    0.00946    0.03244
  6 Cu   -0.01481   -0.03178   -0.04639
  7 Cu    0.00064   -0.01968   -0.06247
  8 Cu    0.00731   -0.00020    0.00295
  9 Cu    0.00773   -0.00366   -0.00522
 10 Cu    0.01499    0.00141    0.00510
 11 Cu    0.00031   -0.00246   -0.01345
 12 Cu   -0.00568    0.04135   -0.03379
 13 Cu    0.04154    0.01594    0.03317
 14 Cu    0.00012    0.00149   -0.00754
 15 Cu    0.01672   -0.00025   -0.00386
 16 Cu   -0.00227    0.00259    0.04853
 17 Cu    0.00810   -0.00135    0.03993
 18 Cu    0.00631    0.00480    0.03261
 19 Cu   -0.01014    0.00041    0.04032
 20 Cu   -0.00701   -0.06099   -0.01352
 21 Cu    0.01288   -0.00878   -0.03776
 22 Cu   -0.01794    0.01226   -0.07274
 23 Cu    0.00480   -0.00207   -0.00071
 24 Cu    0.00664   -0.00150   -0.00596
 25 Cu    0.00400   -0.00229   -0.00207
 26 Cu    0.00778   -0.00276   -0.00619
 27 Cu    0.01267   -0.00181   -0.00504
 28 Cu    0.01344   -0.00614   -0.00707
 29 Cu    0.00504    0.00429   -0.00633
 30 Cu   -0.00384    0.00159    0.04829
 31 Cu    0.00482   -0.00067    0.04104
 32 Cu    0.01321   -0.00064   -0.07985
 33 Cu    0.01536   -0.03139   -0.10438
 34 Cu    0.00764   -0.00156   -0.00076
 35 Cu    0.00798   -0.00304    0.00050
 36 Cu    0.02039    0.00770   -0.01355
 37 Cu    0.03156   -0.00404    0.01995
 38 Cu   -0.00137    0.00292    0.04244
 39 Cu    0.00376    0.00610    0.05024
 40 Cu   -0.00237   -0.01394   -0.07582
 41 Cu    0.01613   -0.02412   -0.07895
 42 Cu    0.00944   -0.00610   -0.03988
 43 Cu    0.00581   -0.00012   -0.00441
 44 Cu    0.00726   -0.00043   -0.00165
 45 Cu    0.01737    0.00399   -0.00470
 46 Cu    0.01014    0.00540   -0.00271
 47 Cu    0.01211   -0.00106    0.00123
 48 H     0.14605   -0.11851    0.10852
 49 H    -0.41215    0.08162   -0.24760
 50 H     0.13382    0.05440   -0.00583
 51 H    -0.01303    0.02578    0.00257
 52 H    -0.00729    0.01016    0.01554
 53 H     0.00757   -0.00382    0.01700
 54 H    -0.01016    0.00401    0.00979
 55 H    -0.00830   -0.01410   -0.01362
 56 H    -0.02077    0.01684   -0.00621
 57 H     0.00553    0.00221   -0.00230
 58 H    -0.00107   -0.00361   -0.01621
 59 H    -0.00111    0.00072    0.00664
 60 H    -0.03738   -0.01119   -0.00307
 61 H    -0.00158    0.00063    0.03248
 62 H     0.02582    0.02395    0.00079
 63 H    -0.02691    0.03136    0.02669
 64 H    -0.00505   -0.00157    0.00124
 65 H     0.00286    0.00063    0.00463
 66 O    -0.15043    0.20043    0.04012
 67 O    -0.00540    0.01875   -0.00205
 68 O    -0.01558   -0.04621    0.01002
 69 O     0.03054    0.00998    0.02165
 70 O     0.01058   -0.00350    0.01645
 71 O     0.04047    0.00245   -0.03027
 72 O    -0.00194    0.01273    0.00484
 73 O     0.00913    0.00094    0.00421

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H       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     1.162437    1.465278   14.197785    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451985    3.679051   14.179498    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.758695    1.467084   14.201901    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028389    3.680406   14.197744    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.330296    4.380869   16.368930    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.057743    2.181349   16.354975    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735408    4.411937   16.260352    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.485407    2.174123   16.279638    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.739077    5.913887   14.190342    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023148    8.130828   14.187674    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304335    5.886625   14.216298    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586826    8.138464   14.178801    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.598636    6.628497   16.269764    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307609    8.827080   16.289038    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029297    6.616434   16.303243    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.307846    1.452774   14.194014    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.592125    3.684891   14.176333    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.193104    4.416139   16.245298    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.634412    2.160234   16.306043    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165458    5.914577   14.183027    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455504    8.133003   14.175407    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745046    8.855707   16.265563    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.454812    6.637525   16.290219    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172183    8.847720   16.250457    ( 0.0000,  0.0000,  0.0000)
  48 H      0.374059    1.852519   19.704847    ( 0.0000,  0.0000,  0.0000)
  49 H      6.687152    3.017191   17.357797    ( 0.0000,  0.0000,  0.0000)
  50 H      6.671882    2.555941   20.040651    ( 0.0000,  0.0000,  0.0000)
  51 H      3.005764    4.654921   19.659239    ( 0.0000,  0.0000,  0.0000)
  52 H      4.187356    4.540849   18.590738    ( 0.0000,  0.0000,  0.0000)
  53 H      0.738725    3.972818   19.676965    ( 0.0000,  0.0000,  0.0000)
  54 H      1.367385    4.890954   18.535592    ( 0.0000,  0.0000,  0.0000)
  55 H      4.737466    1.518751   20.273378    ( 0.0000,  0.0000,  0.0000)
  56 H      4.649912    3.098203   20.303982    ( 0.0000,  0.0000,  0.0000)
  57 H      0.372338    6.167455   19.673218    ( 0.0000,  0.0000,  0.0000)
  58 H      7.360760    7.070418   18.575212    ( 0.0000,  0.0000,  0.0000)
  59 H      6.103050    6.829684   20.129224    ( 0.0000,  0.0000,  0.0000)
  60 H      3.023199    9.007417   19.659147    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195208    8.945693   18.579357    ( 0.0000,  0.0000,  0.0000)
  62 H      0.811110    8.462688   19.702999    ( 0.0000,  0.0000,  0.0000)
  63 H      1.363354    9.347360   18.534434    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659406    5.905437   20.080154    ( 0.0000,  0.0000,  0.0000)
  65 H      4.609971    7.628839   20.092148    ( 0.0000,  0.0000,  0.0000)
  66 O      7.591038    2.712853   19.613147    ( 0.0000,  0.0000,  0.0000)
  67 O      4.025524    4.615516   19.579421    ( 0.0000,  0.0000,  0.0000)
  68 O      1.366598    0.387629   19.540089    ( 0.0000,  0.0000,  0.0000)
  69 O      5.169236    2.327092   20.664557    ( 0.0000,  0.0000,  0.0000)
  70 O      7.502588    7.017400   19.572157    ( 0.0000,  0.0000,  0.0000)
  71 O      4.038126    8.907572   19.572560    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322410    4.842761   19.538906    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109059    6.775406   20.470816    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:10:05  -5.82   +inf  -270.263216    3             
iter:   2  13:11:09  -6.72  -4.22  -270.263216    2             
iter:   3  13:12:13  -7.12  -4.27  -270.263140    2             
iter:   4  13:13:16  -6.17  -4.45  -270.263158    3             
iter:   5  13:14:20  -7.01  -4.54  -270.263123    2             
iter:   6  13:15:23  -6.99  -4.84  -270.263106    2             
iter:   7  13:16:27  -7.35  -4.95  -270.263098    2             
iter:   8  13:17:31  -7.98  -5.09  -270.263098    2             

Converged after 8 iterations.

Dipole moment: (41.058549, -3.965216, 0.059284) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.655454
Potential:     +456.421161
External:        +0.000000
XC:            -127.722316
Entropy (-ST):   -0.519162
Local:          +10.953093
--------------------------
Free energy:   -270.522679
Extrapolated:  -270.263098

Fermi level: -2.27670

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53508    0.23245
  0   296     -2.50311    0.22646
  0   297     -2.36049    0.17450
  0   298     -2.03625    0.02071

  1   295     -2.61083    0.24145
  1   296     -2.55774    0.23581
  1   297     -2.45438    0.21383
  1   298     -2.38089    0.18480



Forces in eV/Ang:
  0 Cu    0.00213   -0.00454    0.03593
  1 Cu   -0.00431   -0.00220    0.05021
  2 Cu    0.00292   -0.00151    0.03909
  3 Cu    0.00012   -0.00168    0.02973
  4 Cu    0.00978   -0.01509   -0.05474
  5 Cu    0.00784    0.00949    0.03262
  6 Cu   -0.01474   -0.03184   -0.04661
  7 Cu    0.00080   -0.01975   -0.06240
  8 Cu    0.00758   -0.00025    0.00263
  9 Cu    0.00773   -0.00407   -0.00562
 10 Cu    0.01490    0.00113    0.00505
 11 Cu    0.00031   -0.00242   -0.01360
 12 Cu   -0.00558    0.04202   -0.03455
 13 Cu    0.04104    0.01611    0.03111
 14 Cu    0.00040    0.00227   -0.00840
 15 Cu    0.01710   -0.00053   -0.00570
 16 Cu   -0.00222    0.00275    0.04840
 17 Cu    0.00816   -0.00147    0.03966
 18 Cu    0.00633    0.00519    0.03259
 19 Cu   -0.01023    0.00029    0.04041
 20 Cu   -0.00735   -0.06096   -0.01412
 21 Cu    0.01272   -0.00868   -0.03860
 22 Cu   -0.01804    0.01210   -0.07356
 23 Cu    0.00524   -0.00190   -0.00060
 24 Cu    0.00641   -0.00127   -0.00589
 25 Cu    0.00373   -0.00228   -0.00170
 26 Cu    0.00747   -0.00247   -0.00624
 27 Cu    0.01199   -0.00222   -0.00509
 28 Cu    0.01296   -0.00756   -0.00871
 29 Cu    0.00527    0.00399   -0.00654
 30 Cu   -0.00380    0.00144    0.04806
 31 Cu    0.00471   -0.00056    0.04084
 32 Cu    0.01299   -0.00045   -0.07998
 33 Cu    0.01518   -0.03139   -0.10456
 34 Cu    0.00745   -0.00185   -0.00150
 35 Cu    0.00788   -0.00314    0.00019
 36 Cu    0.01997    0.00830   -0.01449
 37 Cu    0.03171   -0.00340    0.01806
 38 Cu   -0.00147    0.00315    0.04221
 39 Cu    0.00380    0.00592    0.05015
 40 Cu   -0.00229   -0.01399   -0.07670
 41 Cu    0.01642   -0.02425   -0.07961
 42 Cu    0.00972   -0.00606   -0.04083
 43 Cu    0.00565   -0.00019   -0.00429
 44 Cu    0.00773    0.00014   -0.00153
 45 Cu    0.01705    0.00335   -0.00641
 46 Cu    0.01053    0.00549   -0.00282
 47 Cu    0.01278   -0.00173   -0.00007
 48 H     0.09492   -0.02962    0.09812
 49 H    -0.41230    0.08211   -0.24791
 50 H     0.09144    0.05083    0.01463
 51 H    -0.01195    0.02586    0.00235
 52 H    -0.00660    0.00991    0.01215
 53 H     0.00502   -0.00143    0.01799
 54 H    -0.01012    0.00419    0.00892
 55 H    -0.00258   -0.00393   -0.00788
 56 H    -0.01390    0.00812   -0.00147
 57 H     0.00631    0.00041   -0.00177
 58 H    -0.00010   -0.00408   -0.00887
 59 H     0.00017    0.00054    0.00621
 60 H    -0.02088   -0.01261   -0.00434
 61 H     0.00123    0.00096    0.01767
 62 H     0.01448    0.00761    0.00374
 63 H    -0.02704    0.03062    0.02285
 64 H    -0.00424   -0.00104    0.00160
 65 H     0.00398    0.00007    0.00454
 66 O    -0.04616    0.10603    0.02836
 67 O    -0.00758    0.01990    0.00185
 68 O    -0.00548   -0.02245    0.01181
 69 O     0.01180    0.00680    0.01226
 70 O     0.00839   -0.00088    0.00739
 71 O     0.01829    0.00291   -0.01261
 72 O     0.00009    0.01199    0.00555
 73 O     0.00596    0.00046    0.00378

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H       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     1.162447    1.465296   14.197811    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451999    3.679038   14.179489    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.758711    1.467089   14.201906    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028404    3.680394   14.197730    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.330298    4.380846   16.368984    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.057801    2.181356   16.355071    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735408    4.411940   16.260356    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.485402    2.174134   16.279634    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.739094    5.913889   14.190342    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023174    8.130829   14.187663    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304350    5.886608   14.216299    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586846    8.138463   14.178788    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.598659    6.628471   16.269770    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307636    8.827072   16.289036    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029324    6.616437   16.303242    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.307865    1.452781   14.194010    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.592143    3.684881   14.176373    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.193143    4.416159   16.245295    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.634437    2.160215   16.306116    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165478    5.914568   14.183024    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455526    8.133024   14.175413    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745068    8.855706   16.265560    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.454833    6.637535   16.290232    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172216    8.847717   16.250491    ( 0.0000,  0.0000,  0.0000)
  48 H      0.374685    1.851418   19.704918    ( 0.0000,  0.0000,  0.0000)
  49 H      6.686768    3.016797   17.357816    ( 0.0000,  0.0000,  0.0000)
  50 H      6.672345    2.555963   20.040202    ( 0.0000,  0.0000,  0.0000)
  51 H      3.005731    4.654808   19.659242    ( 0.0000,  0.0000,  0.0000)
  52 H      4.187316    4.540572   18.590820    ( 0.0000,  0.0000,  0.0000)
  53 H      0.738702    3.972896   19.676829    ( 0.0000,  0.0000,  0.0000)
  54 H      1.367411    4.891192   18.535609    ( 0.0000,  0.0000,  0.0000)
  55 H      4.737370    1.518511   20.273333    ( 0.0000,  0.0000,  0.0000)
  56 H      4.649746    3.098211   20.303990    ( 0.0000,  0.0000,  0.0000)
  57 H      0.372322    6.167546   19.673187    ( 0.0000,  0.0000,  0.0000)
  58 H      7.360743    7.070425   18.575019    ( 0.0000,  0.0000,  0.0000)
  59 H      6.103034    6.829674   20.129173    ( 0.0000,  0.0000,  0.0000)
  60 H      3.022918    9.007346   19.659162    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195135    8.945742   18.579583    ( 0.0000,  0.0000,  0.0000)
  62 H      0.811240    8.462910   19.702947    ( 0.0000,  0.0000,  0.0000)
  63 H      1.363258    9.347476   18.534542    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659416    5.905340   20.080103    ( 0.0000,  0.0000,  0.0000)
  65 H      4.609942    7.628744   20.092105    ( 0.0000,  0.0000,  0.0000)
  66 O      7.589506    2.714097   19.613173    ( 0.0000,  0.0000,  0.0000)
  67 O      4.025523    4.615315   19.579379    ( 0.0000,  0.0000,  0.0000)
  68 O      1.366429    0.387307   19.540079    ( 0.0000,  0.0000,  0.0000)
  69 O      5.169483    2.327008   20.664711    ( 0.0000,  0.0000,  0.0000)
  70 O      7.502610    7.017428   19.572229    ( 0.0000,  0.0000,  0.0000)
  71 O      4.038397    8.907559   19.572340    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322357    4.842858   19.538875    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109111    6.775338   20.470766    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:19:33  -5.59   +inf  -270.263676    3             
iter:   2  13:20:37  -6.56  -4.10  -270.263463    2             
iter:   3  13:21:40  -6.86  -4.25  -270.263444    2             
iter:   4  13:22:44  -6.00  -4.31  -270.263366    3             
iter:   5  13:23:47  -6.85  -4.47  -270.263350    2             
iter:   6  13:24:51  -6.62  -4.78  -270.263334    2             
iter:   7  13:25:54  -7.03  -4.94  -270.263342    2             
iter:   8  13:26:58  -8.18  -4.99  -270.263343    2             

Converged after 8 iterations.

Dipole moment: (41.116699, -3.971539, 0.058165) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.745340
Potential:     +456.491452
External:        +0.000000
XC:            -127.701959
Entropy (-ST):   -0.519131
Local:          +10.952070
--------------------------
Free energy:   -270.522908
Extrapolated:  -270.263343

Fermi level: -2.27726

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53562    0.23245
  0   296     -2.50373    0.22648
  0   297     -2.36103    0.17449
  0   298     -2.03690    0.02072

  1   295     -2.61137    0.24145
  1   296     -2.55830    0.23581
  1   297     -2.45504    0.21386
  1   298     -2.38150    0.18483



Forces in eV/Ang:
  0 Cu    0.00224   -0.00415    0.03639
  1 Cu   -0.00473   -0.00244    0.05044
  2 Cu    0.00289   -0.00134    0.03982
  3 Cu    0.00042   -0.00185    0.03036
  4 Cu    0.00951   -0.01516   -0.05423
  5 Cu    0.00772    0.00937    0.03265
  6 Cu   -0.01475   -0.03154   -0.04587
  7 Cu    0.00047   -0.01983   -0.06235
  8 Cu    0.00703   -0.00082    0.00249
  9 Cu    0.00821   -0.00257   -0.00472
 10 Cu    0.01554    0.00144    0.00570
 11 Cu    0.00011   -0.00197   -0.01208
 12 Cu   -0.00633    0.04162   -0.03457
 13 Cu    0.04183    0.01595    0.03306
 14 Cu    0.00077    0.00222   -0.00810
 15 Cu    0.01783   -0.00054   -0.00318
 16 Cu   -0.00238    0.00285    0.04839
 17 Cu    0.00793   -0.00129    0.04000
 18 Cu    0.00638    0.00482    0.03248
 19 Cu   -0.00996    0.00044    0.04002
 20 Cu   -0.00671   -0.06121   -0.01281
 21 Cu    0.01304   -0.00865   -0.03686
 22 Cu   -0.01788    0.01255   -0.07159
 23 Cu    0.00448   -0.00202    0.00067
 24 Cu    0.00662   -0.00210   -0.00463
 25 Cu    0.00402   -0.00195   -0.00131
 26 Cu    0.00800   -0.00360   -0.00531
 27 Cu    0.01284   -0.00101   -0.00517
 28 Cu    0.01331   -0.00639   -0.00673
 29 Cu    0.00436    0.00443   -0.00647
 30 Cu   -0.00388    0.00132    0.04841
 31 Cu    0.00482   -0.00069    0.04120
 32 Cu    0.01346   -0.00100   -0.07948
 33 Cu    0.01547   -0.03124   -0.10380
 34 Cu    0.00729   -0.00165    0.00045
 35 Cu    0.00764   -0.00232    0.00069
 36 Cu    0.02068    0.00853   -0.01408
 37 Cu    0.03057   -0.00451    0.01960
 38 Cu   -0.00136    0.00310    0.04243
 39 Cu    0.00375    0.00614    0.05019
 40 Cu   -0.00244   -0.01406   -0.07480
 41 Cu    0.01600   -0.02412   -0.07815
 42 Cu    0.00929   -0.00603   -0.03888
 43 Cu    0.00601    0.00049   -0.00367
 44 Cu    0.00689   -0.00173   -0.00111
 45 Cu    0.01772    0.00340   -0.00476
 46 Cu    0.01056    0.00552   -0.00314
 47 Cu    0.01182   -0.00218    0.00148
 48 H     0.03482    0.07369    0.08604
 49 H    -0.41288    0.08120   -0.24806
 50 H     0.04145    0.04699    0.03844
 51 H    -0.01079    0.02571    0.00220
 52 H    -0.00583    0.00911    0.00823
 53 H     0.00155    0.00099    0.01916
 54 H    -0.01001    0.00429    0.00788
 55 H     0.00433    0.00811   -0.00109
 56 H    -0.00552   -0.00260    0.00429
 57 H     0.00701   -0.00142   -0.00088
 58 H     0.00111   -0.00440    0.00051
 59 H     0.00190    0.00037    0.00579
 60 H    -0.00115   -0.01416   -0.00592
 61 H     0.00481    0.00171    0.00035
 62 H     0.00077   -0.01180    0.00735
 63 H    -0.02742    0.02995    0.01767
 64 H    -0.00321   -0.00044    0.00220
 65 H     0.00534   -0.00036    0.00449
 66 O     0.06889    0.00663    0.01314
 67 O    -0.01030    0.02010    0.00590
 68 O     0.00453    0.00523    0.01272
 69 O    -0.01042    0.00299    0.00370
 70 O     0.00563    0.00217   -0.00283
 71 O    -0.00605    0.00385    0.00614
 72 O     0.00319    0.01069    0.00595
 73 O     0.00237   -0.00012    0.00387

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H       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     1.162447    1.465297   14.197813    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.452000    3.679038   14.179489    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.758712    1.467089   14.201907    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028405    3.680393   14.197730    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.330297    4.380844   16.368988    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.057806    2.181357   16.355079    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735408    4.411940   16.260357    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.485402    2.174135   16.279636    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.739095    5.913889   14.190344    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023176    8.130828   14.187663    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304351    5.886607   14.216300    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586848    8.138462   14.178788    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.598661    6.628470   16.269771    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307638    8.827072   16.289037    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029325    6.616438   16.303242    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.307867    1.452782   14.194011    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.592144    3.684881   14.176376    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.193147    4.416162   16.245294    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.634437    2.160213   16.306123    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165480    5.914567   14.183025    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455527    8.133024   14.175414    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745070    8.855705   16.265560    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.454835    6.637536   16.290232    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172218    8.847715   16.250494    ( 0.0000,  0.0000,  0.0000)
  48 H      0.374668    1.851445   19.704910    ( 0.0000,  0.0000,  0.0000)
  49 H      6.686741    3.016766   17.357818    ( 0.0000,  0.0000,  0.0000)
  50 H      6.672327    2.555960   20.040193    ( 0.0000,  0.0000,  0.0000)
  51 H      3.005729    4.654799   19.659243    ( 0.0000,  0.0000,  0.0000)
  52 H      4.187314    4.540550   18.590822    ( 0.0000,  0.0000,  0.0000)
  53 H      0.738697    3.972905   19.676820    ( 0.0000,  0.0000,  0.0000)
  54 H      1.367414    4.891210   18.535609    ( 0.0000,  0.0000,  0.0000)
  55 H      4.737369    1.518504   20.273336    ( 0.0000,  0.0000,  0.0000)
  56 H      4.649743    3.098200   20.303997    ( 0.0000,  0.0000,  0.0000)
  57 H      0.372321    6.167551   19.673185    ( 0.0000,  0.0000,  0.0000)
  58 H      7.360743    7.070425   18.575014    ( 0.0000,  0.0000,  0.0000)
  59 H      6.103034    6.829673   20.129169    ( 0.0000,  0.0000,  0.0000)
  60 H      3.022917    9.007339   19.659162    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195133    8.945747   18.579582    ( 0.0000,  0.0000,  0.0000)
  62 H      0.811235    8.462906   19.702947    ( 0.0000,  0.0000,  0.0000)
  63 H      1.363250    9.347484   18.534545    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659417    5.905333   20.080100    ( 0.0000,  0.0000,  0.0000)
  65 H      4.609941    7.628737   20.092102    ( 0.0000,  0.0000,  0.0000)
  66 O      7.589513    2.714083   19.613159    ( 0.0000,  0.0000,  0.0000)
  67 O      4.025520    4.615300   19.579381    ( 0.0000,  0.0000,  0.0000)
  68 O      1.366427    0.387314   19.540080    ( 0.0000,  0.0000,  0.0000)
  69 O      5.169477    2.326999   20.664714    ( 0.0000,  0.0000,  0.0000)
  70 O      7.502609    7.017432   19.572224    ( 0.0000,  0.0000,  0.0000)
  71 O      4.038391    8.907559   19.572344    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322356    4.842864   19.538874    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109111    6.775332   20.470762    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:29:00  -5.45   +inf  -270.264103    2             
iter:   2  13:30:04  -5.64  -3.86  -270.263951    2             
iter:   3  13:31:08  -6.50  -3.94  -270.263413    2             
iter:   4  13:32:11  -6.21  -4.84  -270.263334    2             
iter:   5  13:33:15  -7.74  -5.41  -270.263338    1             

Converged after 5 iterations.

Dipole moment: (41.116036, -3.971152, 0.058288) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.730425
Potential:     +456.475135
External:        +0.000000
XC:            -127.704479
Entropy (-ST):   -0.519143
Local:          +10.956002
--------------------------
Free energy:   -270.522909
Extrapolated:  -270.263338

Fermi level: -2.27724

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53561    0.23245
  0   296     -2.50369    0.22647
  0   297     -2.36102    0.17450
  0   298     -2.03684    0.02072

  1   295     -2.61136    0.24145
  1   296     -2.55828    0.23581
  1   297     -2.45497    0.21384
  1   298     -2.38147    0.18482



Forces in eV/Ang:
  0 Cu    0.00212   -0.00449    0.03630
  1 Cu   -0.00448   -0.00229    0.05051
  2 Cu    0.00294   -0.00156    0.03959
  3 Cu    0.00023   -0.00175    0.03011
  4 Cu    0.00973   -0.01497   -0.05452
  5 Cu    0.00783    0.00926    0.03274
  6 Cu   -0.01474   -0.03160   -0.04624
  7 Cu    0.00071   -0.01998   -0.06230
  8 Cu    0.00733   -0.00056    0.00303
  9 Cu    0.00774   -0.00345   -0.00504
 10 Cu    0.01503    0.00116    0.00537
 11 Cu    0.00023   -0.00211   -0.01314
 12 Cu   -0.00556    0.04133   -0.03353
 13 Cu    0.04150    0.01613    0.03274
 14 Cu    0.00032    0.00167   -0.00778
 15 Cu    0.01722   -0.00056   -0.00511
 16 Cu   -0.00227    0.00289    0.04872
 17 Cu    0.00812   -0.00138    0.04010
 18 Cu    0.00634    0.00516    0.03293
 19 Cu   -0.01016    0.00036    0.04065
 20 Cu   -0.00712   -0.06118   -0.01351
 21 Cu    0.01282   -0.00847   -0.03789
 22 Cu   -0.01799    0.01244   -0.07275
 23 Cu    0.00487   -0.00192   -0.00064
 24 Cu    0.00652   -0.00162   -0.00580
 25 Cu    0.00395   -0.00207   -0.00189
 26 Cu    0.00776   -0.00284   -0.00592
 27 Cu    0.01252   -0.00180   -0.00466
 28 Cu    0.01340   -0.00666   -0.00744
 29 Cu    0.00511    0.00412   -0.00614
 30 Cu   -0.00381    0.00130    0.04846
 31 Cu    0.00477   -0.00064    0.04114
 32 Cu    0.01313   -0.00085   -0.07967
 33 Cu    0.01527   -0.03119   -0.10413
 34 Cu    0.00759   -0.00194   -0.00073
 35 Cu    0.00796   -0.00280    0.00052
 36 Cu    0.02023    0.00798   -0.01414
 37 Cu    0.03134   -0.00389    0.01779
 38 Cu   -0.00142    0.00324    0.04260
 39 Cu    0.00376    0.00605    0.05049
 40 Cu   -0.00230   -0.01418   -0.07594
 41 Cu    0.01627   -0.02437   -0.07895
 42 Cu    0.00961   -0.00581   -0.04006
 43 Cu    0.00578    0.00008   -0.00429
 44 Cu    0.00730   -0.00059   -0.00165
 45 Cu    0.01704    0.00389   -0.00490
 46 Cu    0.01015    0.00548   -0.00232
 47 Cu    0.01240   -0.00143    0.00145
 48 H     0.03495    0.07431    0.08547
 49 H    -0.41278    0.08217   -0.24825
 50 H     0.04125    0.04697    0.03884
 51 H    -0.01068    0.02619    0.00181
 52 H    -0.00569    0.00977    0.00804
 53 H     0.00070    0.00100    0.01915
 54 H    -0.01016    0.00424    0.00760
 55 H     0.00443    0.00814   -0.00138
 56 H    -0.00520   -0.00210    0.00392
 57 H     0.00717   -0.00161   -0.00113
 58 H     0.00125   -0.00437    0.00055
 59 H     0.00176    0.00030    0.00566
 60 H    -0.00067   -0.01446   -0.00622
 61 H     0.00457    0.00128    0.00012
 62 H     0.00113   -0.01195    0.00663
 63 H    -0.02712    0.02901    0.01767
 64 H    -0.00309   -0.00028    0.00195
 65 H     0.00545   -0.00045    0.00418
 66 O     0.07917   -0.00273    0.01020
 67 O    -0.00962    0.02077    0.00544
 68 O     0.00771    0.00175    0.01157
 69 O    -0.00828    0.00457    0.00057
 70 O     0.00607    0.00290   -0.00406
 71 O    -0.00837    0.00291    0.00707
 72 O     0.00181    0.01190    0.00519
 73 O     0.00231   -0.00023    0.00313

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
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 *    |                  |  
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 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H       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     1.162448    1.465299   14.197817    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.452003    3.679038   14.179489    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.758715    1.467090   14.201908    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028407    3.680392   14.197730    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.330297    4.380840   16.368996    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.057815    2.181358   16.355096    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735409    4.411942   16.260357    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.485402    2.174137   16.279637    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.739096    5.913889   14.190345    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023180    8.130827   14.187663    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304354    5.886605   14.216301    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586852    8.138460   14.178788    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.598666    6.628468   16.269772    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307642    8.827071   16.289039    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029329    6.616439   16.303242    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.307869    1.452783   14.194012    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.592147    3.684880   14.176383    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.193154    4.416166   16.245294    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.634439    2.160209   16.306135    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165484    5.914567   14.183026    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455530    8.133025   14.175416    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745074    8.855704   16.265560    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.454838    6.637537   16.290234    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172223    8.847713   16.250500    ( 0.0000,  0.0000,  0.0000)
  48 H      0.374634    1.851500   19.704895    ( 0.0000,  0.0000,  0.0000)
  49 H      6.686687    3.016704   17.357824    ( 0.0000,  0.0000,  0.0000)
  50 H      6.672290    2.555954   20.040176    ( 0.0000,  0.0000,  0.0000)
  51 H      3.005727    4.654782   19.659243    ( 0.0000,  0.0000,  0.0000)
  52 H      4.187310    4.540506   18.590826    ( 0.0000,  0.0000,  0.0000)
  53 H      0.738687    3.972922   19.676801    ( 0.0000,  0.0000,  0.0000)
  54 H      1.367418    4.891246   18.535609    ( 0.0000,  0.0000,  0.0000)
  55 H      4.737368    1.518491   20.273343    ( 0.0000,  0.0000,  0.0000)
  56 H      4.649737    3.098177   20.304010    ( 0.0000,  0.0000,  0.0000)
  57 H      0.372320    6.167561   19.673182    ( 0.0000,  0.0000,  0.0000)
  58 H      7.360743    7.070425   18.575004    ( 0.0000,  0.0000,  0.0000)
  59 H      6.103035    6.829671   20.129160    ( 0.0000,  0.0000,  0.0000)
  60 H      3.022916    9.007325   19.659161    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195130    8.945755   18.579579    ( 0.0000,  0.0000,  0.0000)
  62 H      0.811225    8.462897   19.702947    ( 0.0000,  0.0000,  0.0000)
  63 H      1.363235    9.347500   18.534552    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659421    5.905320   20.080093    ( 0.0000,  0.0000,  0.0000)
  65 H      4.609939    7.628721   20.092095    ( 0.0000,  0.0000,  0.0000)
  66 O      7.589534    2.714048   19.613130    ( 0.0000,  0.0000,  0.0000)
  67 O      4.025514    4.615269   19.579384    ( 0.0000,  0.0000,  0.0000)
  68 O      1.366425    0.387325   19.540081    ( 0.0000,  0.0000,  0.0000)
  69 O      5.169467    2.326981   20.664716    ( 0.0000,  0.0000,  0.0000)
  70 O      7.502606    7.017443   19.572212    ( 0.0000,  0.0000,  0.0000)
  71 O      4.038379    8.907559   19.572352    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322355    4.842877   19.538870    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109111    6.775319   20.470754    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:35:10  -7.47   +inf  -270.263351    2             
iter:   2  13:36:14  -7.59  -4.81  -270.263372    2             
iter:   3  13:37:17  -8.50  -4.87  -270.263356    2             

Converged after 3 iterations.

Dipole moment: (41.114920, -3.970324, 0.058069) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.746576
Potential:     +456.489807
External:        +0.000000
XC:            -127.703364
Entropy (-ST):   -0.519142
Local:          +10.956348
--------------------------
Free energy:   -270.522927
Extrapolated:  -270.263356

Fermi level: -2.27743

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53580    0.23245
  0   296     -2.50385    0.22647
  0   297     -2.36120    0.17449
  0   298     -2.03702    0.02072

  1   295     -2.61155    0.24145
  1   296     -2.55847    0.23581
  1   297     -2.45515    0.21384
  1   298     -2.38165    0.18482



Forces in eV/Ang:
  0 Cu    0.00229   -0.00483    0.03649
  1 Cu   -0.00431   -0.00215    0.05082
  2 Cu    0.00281   -0.00181    0.03967
  3 Cu    0.00017   -0.00157    0.03047
  4 Cu    0.00977   -0.01517   -0.05452
  5 Cu    0.00788    0.00948    0.03290
  6 Cu   -0.01466   -0.03173   -0.04627
  7 Cu    0.00073   -0.01985   -0.06227
  8 Cu    0.00747   -0.00045    0.00250
  9 Cu    0.00768   -0.00393   -0.00540
 10 Cu    0.01491    0.00119    0.00498
 11 Cu    0.00032   -0.00233   -0.01345
 12 Cu   -0.00551    0.04185   -0.03374
 13 Cu    0.04130    0.01602    0.03284
 14 Cu    0.00013    0.00182   -0.00716
 15 Cu    0.01661   -0.00055   -0.00338
 16 Cu   -0.00230    0.00316    0.04865
 17 Cu    0.00800   -0.00155    0.03982
 18 Cu    0.00641    0.00549    0.03274
 19 Cu   -0.01015    0.00022    0.04044
 20 Cu   -0.00728   -0.06107   -0.01386
 21 Cu    0.01293   -0.00859   -0.03826
 22 Cu   -0.01815    0.01217   -0.07311
 23 Cu    0.00514   -0.00187   -0.00045
 24 Cu    0.00640   -0.00143   -0.00583
 25 Cu    0.00380   -0.00217   -0.00178
 26 Cu    0.00765   -0.00257   -0.00605
 27 Cu    0.01215   -0.00189   -0.00400
 28 Cu    0.01355   -0.00695   -0.00693
 29 Cu    0.00518    0.00404   -0.00571
 30 Cu   -0.00385    0.00103    0.04859
 31 Cu    0.00466   -0.00046    0.04145
 32 Cu    0.01306   -0.00056   -0.07964
 33 Cu    0.01514   -0.03137   -0.10410
 34 Cu    0.00753   -0.00180   -0.00128
 35 Cu    0.00790   -0.00309    0.00014
 36 Cu    0.02024    0.00759   -0.01315
 37 Cu    0.03218   -0.00408    0.01895
 38 Cu   -0.00148    0.00350    0.04245
 39 Cu    0.00388    0.00584    0.05022
 40 Cu   -0.00234   -0.01399   -0.07629
 41 Cu    0.01648   -0.02417   -0.07927
 42 Cu    0.00967   -0.00606   -0.04047
 43 Cu    0.00563   -0.00002   -0.00427
 44 Cu    0.00746   -0.00016   -0.00162
 45 Cu    0.01684    0.00383   -0.00485
 46 Cu    0.01040    0.00544   -0.00192
 47 Cu    0.01240   -0.00092    0.00237
 48 H     0.03699    0.07094    0.08577
 49 H    -0.41278    0.08196   -0.24825
 50 H     0.04305    0.04707    0.03797
 51 H    -0.01089    0.02598    0.00194
 52 H    -0.00589    0.00944    0.00817
 53 H     0.00090    0.00089    0.01914
 54 H    -0.01007    0.00425    0.00755
 55 H     0.00427    0.00794   -0.00120
 56 H    -0.00550   -0.00219    0.00412
 57 H     0.00715   -0.00145   -0.00101
 58 H     0.00120   -0.00427    0.00041
 59 H     0.00181    0.00035    0.00571
 60 H    -0.00126   -0.01434   -0.00604
 61 H     0.00441    0.00137    0.00079
 62 H     0.00133   -0.01140    0.00664
 63 H    -0.02724    0.02934    0.01744
 64 H    -0.00314   -0.00028    0.00208
 65 H     0.00537   -0.00037    0.00429
 66 O     0.07625    0.00099    0.01009
 67 O    -0.01068    0.01928    0.00601
 68 O     0.00626    0.00280    0.01148
 69 O    -0.00838    0.00397    0.00289
 70 O     0.00596    0.00287   -0.00295
 71 O    -0.00774    0.00327    0.00725
 72 O     0.00215    0.01136    0.00581
 73 O     0.00218   -0.00001    0.00344

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H       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     1.162450    1.465302   14.197822    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.452006    3.679038   14.179488    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.758719    1.467091   14.201910    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028410    3.680391   14.197729    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.330296    4.380834   16.369009    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.057829    2.181360   16.355120    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735409    4.411943   16.260359    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.485402    2.174139   16.279639    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.739099    5.913890   14.190348    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023186    8.130826   14.187663    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304357    5.886601   14.216303    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586857    8.138458   14.178786    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.598672    6.628463   16.269774    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307648    8.827070   16.289041    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029334    6.616440   16.303242    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.307873    1.452784   14.194013    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.592150    3.684880   14.176393    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.193164    4.416173   16.245293    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.634442    2.160203   16.306153    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165489    5.914566   14.183027    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455534    8.133027   14.175418    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745079    8.855703   16.265561    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.454843    6.637539   16.290237    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172229    8.847711   16.250510    ( 0.0000,  0.0000,  0.0000)
  48 H      0.374585    1.851580   19.704872    ( 0.0000,  0.0000,  0.0000)
  49 H      6.686606    3.016611   17.357832    ( 0.0000,  0.0000,  0.0000)
  50 H      6.672237    2.555945   20.040150    ( 0.0000,  0.0000,  0.0000)
  51 H      3.005723    4.654756   19.659243    ( 0.0000,  0.0000,  0.0000)
  52 H      4.187304    4.540440   18.590831    ( 0.0000,  0.0000,  0.0000)
  53 H      0.738672    3.972948   19.676774    ( 0.0000,  0.0000,  0.0000)
  54 H      1.367424    4.891301   18.535609    ( 0.0000,  0.0000,  0.0000)
  55 H      4.737367    1.518472   20.273353    ( 0.0000,  0.0000,  0.0000)
  56 H      4.649728    3.098142   20.304031    ( 0.0000,  0.0000,  0.0000)
  57 H      0.372319    6.167575   19.673177    ( 0.0000,  0.0000,  0.0000)
  58 H      7.360743    7.070425   18.574989    ( 0.0000,  0.0000,  0.0000)
  59 H      6.103037    6.829667   20.129147    ( 0.0000,  0.0000,  0.0000)
  60 H      3.022915    9.007303   19.659159    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195124    8.945768   18.579576    ( 0.0000,  0.0000,  0.0000)
  62 H      0.811211    8.462886   19.702946    ( 0.0000,  0.0000,  0.0000)
  63 H      1.363213    9.347524   18.534561    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659427    5.905300   20.080083    ( 0.0000,  0.0000,  0.0000)
  65 H      4.609937    7.628698   20.092084    ( 0.0000,  0.0000,  0.0000)
  66 O      7.589567    2.713994   19.613085    ( 0.0000,  0.0000,  0.0000)
  67 O      4.025505    4.615223   19.579390    ( 0.0000,  0.0000,  0.0000)
  68 O      1.366422    0.387340   19.540081    ( 0.0000,  0.0000,  0.0000)
  69 O      5.169452    2.326955   20.664721    ( 0.0000,  0.0000,  0.0000)
  70 O      7.502603    7.017459   19.572195    ( 0.0000,  0.0000,  0.0000)
  71 O      4.038359    8.907558   19.572365    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322352    4.842896   19.538864    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109111    6.775301   20.470742    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:42:26  -6.60   +inf  -270.263400    2             
iter:   2  13:43:30  -7.60  -4.75  -270.263397    2             
iter:   3  13:44:33  -7.85  -4.96  -270.263379    2             

Converged after 3 iterations.

Dipole moment: (41.112905, -3.970160, 0.058799) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.681774
Potential:     +456.431446
External:        +0.000000
XC:            -127.710102
Entropy (-ST):   -0.519154
Local:          +10.956627
--------------------------
Free energy:   -270.522956
Extrapolated:  -270.263379

Fermi level: -2.27709

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53547    0.23245
  0   296     -2.50357    0.22648
  0   297     -2.36087    0.17451
  0   298     -2.03668    0.02072

  1   295     -2.61119    0.24145
  1   296     -2.55813    0.23581
  1   297     -2.45477    0.21383
  1   298     -2.38128    0.18481



Forces in eV/Ang:
  0 Cu    0.00178   -0.00367    0.03507
  1 Cu   -0.00485   -0.00262    0.04906
  2 Cu    0.00318   -0.00097    0.03860
  3 Cu    0.00036   -0.00215    0.02864
  4 Cu    0.00957   -0.01473   -0.05515
  5 Cu    0.00761    0.00898    0.03186
  6 Cu   -0.01485   -0.03141   -0.04673
  7 Cu    0.00062   -0.02004   -0.06302
  8 Cu    0.00701   -0.00101    0.00257
  9 Cu    0.00815   -0.00211   -0.00558
 10 Cu    0.01567    0.00122    0.00539
 11 Cu   -0.00005   -0.00152   -0.01300
 12 Cu   -0.00617    0.04087   -0.03488
 13 Cu    0.04221    0.01635    0.03163
 14 Cu    0.00089    0.00204   -0.00970
 15 Cu    0.01838   -0.00049   -0.00648
 16 Cu   -0.00222    0.00227    0.04785
 17 Cu    0.00835   -0.00101    0.03973
 18 Cu    0.00617    0.00432    0.03222
 19 Cu   -0.01013    0.00066    0.03998
 20 Cu   -0.00662   -0.06135   -0.01338
 21 Cu    0.01257   -0.00841   -0.03758
 22 Cu   -0.01751    0.01292   -0.07240
 23 Cu    0.00435   -0.00199   -0.00102
 24 Cu    0.00662   -0.00203   -0.00579
 25 Cu    0.00415   -0.00194   -0.00227
 26 Cu    0.00787   -0.00366   -0.00629
 27 Cu    0.01266   -0.00163   -0.00689
 28 Cu    0.01296   -0.00668   -0.00888
 29 Cu    0.00489    0.00409   -0.00784
 30 Cu   -0.00371    0.00190    0.04726
 31 Cu    0.00501   -0.00100    0.03979
 32 Cu    0.01344   -0.00133   -0.08046
 33 Cu    0.01556   -0.03092   -0.10495
 34 Cu    0.00722   -0.00219   -0.00027
 35 Cu    0.00771   -0.00186    0.00007
 36 Cu    0.02035    0.00893   -0.01630
 37 Cu    0.02974   -0.00380    0.01688
 38 Cu   -0.00131    0.00263    0.04203
 39 Cu    0.00352    0.00640    0.05024
 40 Cu   -0.00224   -0.01447   -0.07578
 41 Cu    0.01572   -0.02459   -0.07892
 42 Cu    0.00940   -0.00552   -0.03958
 43 Cu    0.00602    0.00055   -0.00490
 44 Cu    0.00695   -0.00192   -0.00223
 45 Cu    0.01775    0.00356   -0.00650
 46 Cu    0.01017    0.00528   -0.00454
 47 Cu    0.01203   -0.00248   -0.00067
 48 H     0.03987    0.06576    0.08631
 49 H    -0.41337    0.08203   -0.24850
 50 H     0.04477    0.04705    0.03694
 51 H    -0.01087    0.02595    0.00185
 52 H    -0.00576    0.00926    0.00807
 53 H     0.00101    0.00101    0.01899
 54 H    -0.01011    0.00450    0.00730
 55 H     0.00376    0.00696   -0.00185
 56 H    -0.00613   -0.00127    0.00354
 57 H     0.00711   -0.00138   -0.00116
 58 H     0.00114   -0.00427    0.00007
 59 H     0.00167    0.00026    0.00559
 60 H    -0.00210   -0.01431   -0.00606
 61 H     0.00437    0.00136    0.00113
 62 H     0.00206   -0.01034    0.00634
 63 H    -0.02727    0.02929    0.01759
 64 H    -0.00305   -0.00029    0.00196
 65 H     0.00534   -0.00046    0.00418
 66 O     0.07211    0.00308    0.01095
 67 O    -0.00956    0.01875    0.00615
 68 O     0.00651    0.00153    0.01270
 69 O    -0.00756    0.00484    0.00153
 70 O     0.00624    0.00227   -0.00260
 71 O    -0.00688    0.00306    0.00685
 72 O     0.00094    0.01194    0.00601
 73 O     0.00220   -0.00021    0.00288

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H       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     1.162452    1.465306   14.197829    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.452011    3.679038   14.179487    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.758725    1.467093   14.201912    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028413    3.680389   14.197727    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.330295    4.380826   16.369025    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.057849    2.181363   16.355152    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735411    4.411945   16.260359    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.485402    2.174142   16.279641    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.739102    5.913891   14.190351    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023194    8.130823   14.187662    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304363    5.886597   14.216304    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586864    8.138455   14.178784    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.598680    6.628458   16.269776    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307656    8.827068   16.289043    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029340    6.616441   16.303241    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.307879    1.452786   14.194014    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.592155    3.684879   14.176405    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.193177    4.416182   16.245291    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.634445    2.160195   16.306176    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165495    5.914564   14.183027    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455539    8.133029   14.175420    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745086    8.855701   16.265560    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.454849    6.637542   16.290239    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172238    8.847707   16.250522    ( 0.0000,  0.0000,  0.0000)
  48 H      0.374523    1.851680   19.704842    ( 0.0000,  0.0000,  0.0000)
  49 H      6.686497    3.016487   17.357844    ( 0.0000,  0.0000,  0.0000)
  50 H      6.672169    2.555932   20.040114    ( 0.0000,  0.0000,  0.0000)
  51 H      3.005719    4.654721   19.659243    ( 0.0000,  0.0000,  0.0000)
  52 H      4.187295    4.540352   18.590838    ( 0.0000,  0.0000,  0.0000)
  53 H      0.738652    3.972983   19.676736    ( 0.0000,  0.0000,  0.0000)
  54 H      1.367432    4.891374   18.535609    ( 0.0000,  0.0000,  0.0000)
  55 H      4.737364    1.518446   20.273366    ( 0.0000,  0.0000,  0.0000)
  56 H      4.649715    3.098097   20.304057    ( 0.0000,  0.0000,  0.0000)
  57 H      0.372316    6.167595   19.673170    ( 0.0000,  0.0000,  0.0000)
  58 H      7.360742    7.070425   18.574969    ( 0.0000,  0.0000,  0.0000)
  59 H      6.103038    6.829663   20.129129    ( 0.0000,  0.0000,  0.0000)
  60 H      3.022912    9.007274   19.659157    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195117    8.945785   18.579573    ( 0.0000,  0.0000,  0.0000)
  62 H      0.811193    8.462871   19.702945    ( 0.0000,  0.0000,  0.0000)
  63 H      1.363182    9.347556   18.534573    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659434    5.905273   20.080070    ( 0.0000,  0.0000,  0.0000)
  65 H      4.609933    7.628668   20.092070    ( 0.0000,  0.0000,  0.0000)
  66 O      7.589608    2.713924   19.613025    ( 0.0000,  0.0000,  0.0000)
  67 O      4.025493    4.615160   19.579397    ( 0.0000,  0.0000,  0.0000)
  68 O      1.366417    0.387360   19.540083    ( 0.0000,  0.0000,  0.0000)
  69 O      5.169434    2.326920   20.664726    ( 0.0000,  0.0000,  0.0000)
  70 O      7.502598    7.017480   19.572172    ( 0.0000,  0.0000,  0.0000)
  71 O      4.038333    8.907557   19.572382    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322347    4.842922   19.538856    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109111    6.775277   20.470724    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:48:27  -5.56   +inf  -270.264393    2             
iter:   2  13:49:30  -5.63  -3.82  -270.263806    2             
iter:   3  13:50:34  -6.42  -3.93  -270.263466    2             
iter:   4  13:51:37  -6.51  -4.72  -270.263415    2             
iter:   5  13:52:41  -7.64  -5.25  -270.263409    2             

Converged after 5 iterations.

Dipole moment: (41.110489, -3.968764, 0.058472) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.738245
Potential:     +456.483110
External:        +0.000000
XC:            -127.705345
Entropy (-ST):   -0.519146
Local:          +10.956644
--------------------------
Free energy:   -270.522982
Extrapolated:  -270.263409

Fermi level: -2.27732

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53570    0.23245
  0   296     -2.50376    0.22647
  0   297     -2.36109    0.17450
  0   298     -2.03692    0.02072

  1   295     -2.61144    0.24145
  1   296     -2.55836    0.23581
  1   297     -2.45500    0.21382
  1   298     -2.38153    0.18481



Forces in eV/Ang:
  0 Cu    0.00211   -0.00442    0.03573
  1 Cu   -0.00444   -0.00229    0.04999
  2 Cu    0.00290   -0.00149    0.03897
  3 Cu    0.00018   -0.00173    0.02955
  4 Cu    0.00974   -0.01511   -0.05479
  5 Cu    0.00781    0.00940    0.03255
  6 Cu   -0.01468   -0.03168   -0.04648
  7 Cu    0.00071   -0.01984   -0.06248
  8 Cu    0.00736   -0.00067    0.00235
  9 Cu    0.00792   -0.00331   -0.00563
 10 Cu    0.01526    0.00110    0.00493
 11 Cu    0.00018   -0.00199   -0.01351
 12 Cu   -0.00558    0.04178   -0.03396
 13 Cu    0.04138    0.01611    0.03243
 14 Cu    0.00030    0.00209   -0.00791
 15 Cu    0.01711   -0.00059   -0.00428
 16 Cu   -0.00222    0.00279    0.04811
 17 Cu    0.00815   -0.00140    0.03948
 18 Cu    0.00629    0.00507    0.03226
 19 Cu   -0.01013    0.00034    0.03998
 20 Cu   -0.00708   -0.06111   -0.01374
 21 Cu    0.01285   -0.00860   -0.03810
 22 Cu   -0.01796    0.01231   -0.07301
 23 Cu    0.00504   -0.00182   -0.00063
 24 Cu    0.00640   -0.00168   -0.00585
 25 Cu    0.00378   -0.00204   -0.00182
 26 Cu    0.00758   -0.00295   -0.00615
 27 Cu    0.01211   -0.00182   -0.00484
 28 Cu    0.01333   -0.00729   -0.00751
 29 Cu    0.00513    0.00403   -0.00640
 30 Cu   -0.00376    0.00138    0.04787
 31 Cu    0.00478   -0.00062    0.04062
 32 Cu    0.01317   -0.00071   -0.08004
 33 Cu    0.01522   -0.03128   -0.10454
 34 Cu    0.00728   -0.00205   -0.00136
 35 Cu    0.00773   -0.00257   -0.00018
 36 Cu    0.02028    0.00798   -0.01388
 37 Cu    0.03174   -0.00390    0.01832
 38 Cu   -0.00144    0.00316    0.04199
 39 Cu    0.00372    0.00597    0.04992
 40 Cu   -0.00231   -0.01410   -0.07627
 41 Cu    0.01627   -0.02423   -0.07919
 42 Cu    0.00958   -0.00593   -0.04032
 43 Cu    0.00570    0.00023   -0.00456
 44 Cu    0.00744   -0.00073   -0.00190
 45 Cu    0.01709    0.00363   -0.00525
 46 Cu    0.01046    0.00537   -0.00264
 47 Cu    0.01234   -0.00144    0.00157
 48 H     0.04343    0.05959    0.08709
 49 H    -0.41324    0.08213   -0.24846
 50 H     0.04783    0.04737    0.03565
 51 H    -0.01111    0.02592    0.00194
 52 H    -0.00589    0.00927    0.00825
 53 H     0.00121    0.00083    0.01891
 54 H    -0.01009    0.00435    0.00717
 55 H     0.00368    0.00680   -0.00176
 56 H    -0.00629   -0.00120    0.00364
 57 H     0.00706   -0.00121   -0.00107
 58 H     0.00114   -0.00419   -0.00000
 59 H     0.00176    0.00028    0.00560
 60 H    -0.00298   -0.01416   -0.00594
 61 H     0.00411    0.00130    0.00226
 62 H     0.00267   -0.00941    0.00614
 63 H    -0.02725    0.02936    0.01711
 64 H    -0.00309   -0.00029    0.00203
 65 H     0.00519   -0.00027    0.00423
 66 O     0.06499    0.01145    0.01152
 67 O    -0.01002    0.01917    0.00580
 68 O     0.00565   -0.00034    0.01242
 69 O    -0.00589    0.00474    0.00332
 70 O     0.00620    0.00246   -0.00227
 71 O    -0.00578    0.00255    0.00556
 72 O     0.00138    0.01162    0.00633
 73 O     0.00220   -0.00016    0.00319

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H       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     1.162455    1.465311   14.197837    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.452017    3.679038   14.179485    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.758732    1.467094   14.201914    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028418    3.680387   14.197725    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.330293    4.380816   16.369045    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.057873    2.181366   16.355192    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735412    4.411949   16.260360    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.485403    2.174146   16.279643    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.739107    5.913892   14.190354    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023204    8.130821   14.187660    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304369    5.886592   14.216306    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586873    8.138451   14.178781    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.598689    6.628450   16.269778    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307666    8.827065   16.289046    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029349    6.616443   16.303240    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.307885    1.452788   14.194015    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.592162    3.684879   14.176420    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.193194    4.416193   16.245288    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.634449    2.160185   16.306205    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165504    5.914563   14.183028    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455546    8.133032   14.175423    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745095    8.855698   16.265559    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.454857    6.637545   16.290243    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172249    8.847702   16.250537    ( 0.0000,  0.0000,  0.0000)
  48 H      0.374452    1.851795   19.704806    ( 0.0000,  0.0000,  0.0000)
  49 H      6.686362    3.016331   17.357858    ( 0.0000,  0.0000,  0.0000)
  50 H      6.672088    2.555917   20.040066    ( 0.0000,  0.0000,  0.0000)
  51 H      3.005712    4.654677   19.659243    ( 0.0000,  0.0000,  0.0000)
  52 H      4.187284    4.540242   18.590848    ( 0.0000,  0.0000,  0.0000)
  53 H      0.738627    3.973026   19.676689    ( 0.0000,  0.0000,  0.0000)
  54 H      1.367443    4.891466   18.535608    ( 0.0000,  0.0000,  0.0000)
  55 H      4.737361    1.518412   20.273382    ( 0.0000,  0.0000,  0.0000)
  56 H      4.649699    3.098042   20.304090    ( 0.0000,  0.0000,  0.0000)
  57 H      0.372314    6.167619   19.673162    ( 0.0000,  0.0000,  0.0000)
  58 H      7.360742    7.070425   18.574943    ( 0.0000,  0.0000,  0.0000)
  59 H      6.103040    6.829658   20.129106    ( 0.0000,  0.0000,  0.0000)
  60 H      3.022906    9.007238   19.659155    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195107    8.945805   18.579570    ( 0.0000,  0.0000,  0.0000)
  62 H      0.811172    8.462854   19.702943    ( 0.0000,  0.0000,  0.0000)
  63 H      1.363144    9.347595   18.534587    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659444    5.905239   20.080053    ( 0.0000,  0.0000,  0.0000)
  65 H      4.609928    7.628629   20.092053    ( 0.0000,  0.0000,  0.0000)
  66 O      7.589651    2.713845   19.612950    ( 0.0000,  0.0000,  0.0000)
  67 O      4.025479    4.615080   19.579406    ( 0.0000,  0.0000,  0.0000)
  68 O      1.366411    0.387382   19.540085    ( 0.0000,  0.0000,  0.0000)
  69 O      5.169413    2.326877   20.664735    ( 0.0000,  0.0000,  0.0000)
  70 O      7.502593    7.017506   19.572144    ( 0.0000,  0.0000,  0.0000)
  71 O      4.038303    8.907555   19.572403    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322340    4.842956   19.538847    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109110    6.775247   20.470703    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:54:37  -6.52   +inf  -270.263707    2             
iter:   2  13:55:41  -6.15  -4.09  -270.263514    2             
iter:   3  13:56:44  -7.07  -4.17  -270.263441    2             
iter:   4  13:57:48  -8.01  -5.28  -270.263445    2             

Converged after 4 iterations.

Dipole moment: (41.107882, -3.967269, 0.058293) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.709791
Potential:     +456.457716
External:        +0.000000
XC:            -127.708629
Entropy (-ST):   -0.519143
Local:          +10.956831
--------------------------
Free energy:   -270.523017
Extrapolated:  -270.263445

Fermi level: -2.27715

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53554    0.23245
  0   296     -2.50359    0.22647
  0   297     -2.36093    0.17450
  0   298     -2.03676    0.02072

  1   295     -2.61126    0.24145
  1   296     -2.55820    0.23581
  1   297     -2.45490    0.21385
  1   298     -2.38139    0.18483



Forces in eV/Ang:
  0 Cu    0.00210   -0.00437    0.03659
  1 Cu   -0.00452   -0.00235    0.05078
  2 Cu    0.00296   -0.00145    0.03985
  3 Cu    0.00024   -0.00179    0.03039
  4 Cu    0.00969   -0.01507   -0.05446
  5 Cu    0.00781    0.00933    0.03286
  6 Cu   -0.01469   -0.03166   -0.04604
  7 Cu    0.00067   -0.01993   -0.06225
  8 Cu    0.00731   -0.00067    0.00286
  9 Cu    0.00775   -0.00342   -0.00510
 10 Cu    0.01500    0.00123    0.00547
 11 Cu    0.00021   -0.00208   -0.01287
 12 Cu   -0.00566    0.04140   -0.03387
 13 Cu    0.04168    0.01621    0.03247
 14 Cu    0.00064    0.00178   -0.00782
 15 Cu    0.01741   -0.00051   -0.00487
 16 Cu   -0.00229    0.00279    0.04900
 17 Cu    0.00817   -0.00132    0.04036
 18 Cu    0.00628    0.00502    0.03314
 19 Cu   -0.01021    0.00042    0.04089
 20 Cu   -0.00709   -0.06112   -0.01337
 21 Cu    0.01277   -0.00852   -0.03765
 22 Cu   -0.01792    0.01237   -0.07244
 23 Cu    0.00483   -0.00199   -0.00055
 24 Cu    0.00644   -0.00160   -0.00563
 25 Cu    0.00393   -0.00210   -0.00175
 26 Cu    0.00775   -0.00281   -0.00573
 27 Cu    0.01236   -0.00193   -0.00484
 28 Cu    0.01329   -0.00667   -0.00753
 29 Cu    0.00509    0.00393   -0.00606
 30 Cu   -0.00380    0.00142    0.04872
 31 Cu    0.00480   -0.00069    0.04142
 32 Cu    0.01322   -0.00082   -0.07955
 33 Cu    0.01529   -0.03126   -0.10394
 34 Cu    0.00754   -0.00190   -0.00058
 35 Cu    0.00788   -0.00280    0.00049
 36 Cu    0.02004    0.00801   -0.01430
 37 Cu    0.03128   -0.00391    0.01771
 38 Cu   -0.00136    0.00313    0.04284
 39 Cu    0.00377    0.00608    0.05075
 40 Cu   -0.00223   -0.01410   -0.07576
 41 Cu    0.01623   -0.02427   -0.07878
 42 Cu    0.00964   -0.00588   -0.03986
 43 Cu    0.00573    0.00014   -0.00426
 44 Cu    0.00716   -0.00068   -0.00161
 45 Cu    0.01718    0.00387   -0.00518
 46 Cu    0.01020    0.00537   -0.00258
 47 Cu    0.01224   -0.00157    0.00102
 48 H     0.04765    0.05219    0.08782
 49 H    -0.41361    0.08214   -0.24869
 50 H     0.05075    0.04737    0.03410
 51 H    -0.01120    0.02579    0.00190
 52 H    -0.00589    0.00900    0.00836
 53 H     0.00150    0.00084    0.01869
 54 H    -0.01012    0.00447    0.00690
 55 H     0.00303    0.00569   -0.00236
 56 H    -0.00715   -0.00020    0.00308
 57 H     0.00703   -0.00109   -0.00116
 58 H     0.00110   -0.00415   -0.00030
 59 H     0.00165    0.00021    0.00550
 60 H    -0.00423   -0.01399   -0.00588
 61 H     0.00393    0.00133    0.00313
 62 H     0.00355   -0.00798    0.00578
 63 H    -0.02731    0.02950    0.01711
 64 H    -0.00302   -0.00027    0.00198
 65 H     0.00510   -0.00029    0.00418
 66 O     0.05839    0.01618    0.01173
 67 O    -0.00947    0.01776    0.00541
 68 O     0.00517   -0.00126    0.01279
 69 O    -0.00534    0.00520    0.00306
 70 O     0.00633    0.00191   -0.00228
 71 O    -0.00442    0.00256    0.00416
 72 O     0.00046    0.01196    0.00608
 73 O     0.00217   -0.00014    0.00270

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H       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     1.162458    1.465317   14.197848    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.452024    3.679038   14.179482    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.758741    1.467096   14.201917    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028424    3.680385   14.197722    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.330291    4.380804   16.369070    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.057901    2.181371   16.355240    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735414    4.411952   16.260361    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.485403    2.174151   16.279645    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.739112    5.913894   14.190358    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023216    8.130818   14.187659    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304376    5.886586   14.216309    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586884    8.138447   14.178778    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.598701    6.628441   16.269780    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307679    8.827061   16.289049    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029359    6.616445   16.303239    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.307893    1.452790   14.194017    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.592169    3.684878   14.176439    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.193213    4.416206   16.245285    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.634455    2.160174   16.306240    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165514    5.914561   14.183028    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455554    8.133035   14.175426    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745106    8.855695   16.265559    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.454867    6.637549   16.290247    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172262    8.847697   16.250555    ( 0.0000,  0.0000,  0.0000)
  48 H      0.374375    1.851918   19.704763    ( 0.0000,  0.0000,  0.0000)
  49 H      6.686199    3.016144   17.357876    ( 0.0000,  0.0000,  0.0000)
  50 H      6.671997    2.555899   20.040005    ( 0.0000,  0.0000,  0.0000)
  51 H      3.005704    4.654624   19.659244    ( 0.0000,  0.0000,  0.0000)
  52 H      4.187271    4.540108   18.590859    ( 0.0000,  0.0000,  0.0000)
  53 H      0.738598    3.973078   19.676632    ( 0.0000,  0.0000,  0.0000)
  54 H      1.367455    4.891577   18.535606    ( 0.0000,  0.0000,  0.0000)
  55 H      4.737356    1.518369   20.273401    ( 0.0000,  0.0000,  0.0000)
  56 H      4.649678    3.097976   20.304129    ( 0.0000,  0.0000,  0.0000)
  57 H      0.372310    6.167649   19.673152    ( 0.0000,  0.0000,  0.0000)
  58 H      7.360741    7.070426   18.574912    ( 0.0000,  0.0000,  0.0000)
  59 H      6.103043    6.829651   20.129079    ( 0.0000,  0.0000,  0.0000)
  60 H      3.022897    9.007195   19.659152    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195095    8.945831   18.579568    ( 0.0000,  0.0000,  0.0000)
  62 H      0.811148    8.462837   19.702940    ( 0.0000,  0.0000,  0.0000)
  63 H      1.363098    9.347643   18.534604    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659455    5.905199   20.080032    ( 0.0000,  0.0000,  0.0000)
  65 H      4.609922    7.628583   20.092031    ( 0.0000,  0.0000,  0.0000)
  66 O      7.589689    2.713762   19.612860    ( 0.0000,  0.0000,  0.0000)
  67 O      4.025461    4.614982   19.579416    ( 0.0000,  0.0000,  0.0000)
  68 O      1.366403    0.387405   19.540088    ( 0.0000,  0.0000,  0.0000)
  69 O      5.169391    2.326825   20.664745    ( 0.0000,  0.0000,  0.0000)
  70 O      7.502586    7.017537   19.572112    ( 0.0000,  0.0000,  0.0000)
  71 O      4.038268    8.907551   19.572425    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322331    4.842996   19.538837    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109109    6.775210   20.470676    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:59:29  -6.88   +inf  -270.263499    2             
iter:   2  14:00:32  -6.69  -4.36  -270.263553    2             
iter:   3  14:01:36  -7.63  -4.43  -270.263485    2             

Converged after 3 iterations.

Dipole moment: (41.105174, -3.965652, 0.058142) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.753084
Potential:     +456.497421
External:        +0.000000
XC:            -127.705286
Entropy (-ST):   -0.519145
Local:          +10.957036
--------------------------
Free energy:   -270.523057
Extrapolated:  -270.263485

Fermi level: -2.27749

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53586    0.23245
  0   296     -2.50391    0.22647
  0   297     -2.36125    0.17449
  0   298     -2.03709    0.02072

  1   295     -2.61163    0.24146
  1   296     -2.55855    0.23581
  1   297     -2.45518    0.21383
  1   298     -2.38170    0.18481



Forces in eV/Ang:
  0 Cu    0.00238   -0.00504    0.03588
  1 Cu   -0.00428   -0.00207    0.05023
  2 Cu    0.00275   -0.00204    0.03920
  3 Cu    0.00023   -0.00151    0.02989
  4 Cu    0.00987   -0.01490   -0.05471
  5 Cu    0.00787    0.00927    0.03278
  6 Cu   -0.01467   -0.03143   -0.04642
  7 Cu    0.00082   -0.02001   -0.06235
  8 Cu    0.00740   -0.00076    0.00284
  9 Cu    0.00780   -0.00365   -0.00514
 10 Cu    0.01498    0.00109    0.00545
 11 Cu    0.00011   -0.00223   -0.01323
 12 Cu   -0.00564    0.04156   -0.03314
 13 Cu    0.04129    0.01578    0.03353
 14 Cu    0.00016    0.00158   -0.00670
 15 Cu    0.01688   -0.00076   -0.00301
 16 Cu   -0.00231    0.00341    0.04812
 17 Cu    0.00788   -0.00164    0.03939
 18 Cu    0.00656    0.00568    0.03233
 19 Cu   -0.01001    0.00010    0.03994
 20 Cu   -0.00717   -0.06135   -0.01405
 21 Cu    0.01296   -0.00841   -0.03848
 22 Cu   -0.01814    0.01241   -0.07332
 23 Cu    0.00491   -0.00191   -0.00066
 24 Cu    0.00636   -0.00136   -0.00565
 25 Cu    0.00378   -0.00200   -0.00195
 26 Cu    0.00757   -0.00254   -0.00571
 27 Cu    0.01226   -0.00150   -0.00361
 28 Cu    0.01352   -0.00656   -0.00628
 29 Cu    0.00496    0.00424   -0.00523
 30 Cu   -0.00387    0.00075    0.04806
 31 Cu    0.00456   -0.00035    0.04094
 32 Cu    0.01301   -0.00082   -0.07977
 33 Cu    0.01510   -0.03107   -0.10423
 34 Cu    0.00741   -0.00205   -0.00085
 35 Cu    0.00787   -0.00301    0.00008
 36 Cu    0.02046    0.00738   -0.01280
 37 Cu    0.03226   -0.00462    0.01911
 38 Cu   -0.00161    0.00376    0.04205
 39 Cu    0.00386    0.00579    0.04985
 40 Cu   -0.00237   -0.01429   -0.07646
 41 Cu    0.01647   -0.02443   -0.07935
 42 Cu    0.00968   -0.00582   -0.04061
 43 Cu    0.00573    0.00016   -0.00450
 44 Cu    0.00730   -0.00038   -0.00146
 45 Cu    0.01688    0.00410   -0.00395
 46 Cu    0.01034    0.00562   -0.00150
 47 Cu    0.01227   -0.00085    0.00270
 48 H     0.05165    0.04520    0.08853
 49 H    -0.41384    0.08188   -0.24863
 50 H     0.05411    0.04747    0.03242
 51 H    -0.01151    0.02557    0.00200
 52 H    -0.00601    0.00855    0.00849
 53 H     0.00169    0.00071    0.01854
 54 H    -0.01012    0.00457    0.00684
 55 H     0.00293    0.00544   -0.00229
 56 H    -0.00739   -0.00022    0.00320
 57 H     0.00696   -0.00084   -0.00113
 58 H     0.00110   -0.00401   -0.00035
 59 H     0.00170    0.00020    0.00545
 60 H    -0.00519   -0.01389   -0.00576
 61 H     0.00366    0.00138    0.00435
 62 H     0.00414   -0.00693    0.00552
 63 H    -0.02743    0.02974    0.01657
 64 H    -0.00297   -0.00025    0.00206
 65 H     0.00493   -0.00014    0.00418
 66 O     0.05268    0.02238    0.01119
 67 O    -0.00984    0.01664    0.00508
 68 O     0.00434   -0.00274    0.01219
 69 O    -0.00369    0.00556    0.00471
 70 O     0.00658    0.00202   -0.00169
 71 O    -0.00357    0.00176    0.00292
 72 O     0.00018    0.01250    0.00626
 73 O     0.00200   -0.00018    0.00258

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H       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     1.162462    1.465324   14.197861    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.452033    3.679037   14.179480    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.758750    1.467099   14.201921    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028431    3.680381   14.197719    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.330290    4.380790   16.369100    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.057934    2.181375   16.355297    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735415    4.411956   16.260364    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.485402    2.174157   16.279649    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.739119    5.913896   14.190362    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023229    8.130815   14.187657    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304385    5.886578   14.216312    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586896    8.138443   14.178774    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.598715    6.628430   16.269785    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307693    8.827057   16.289054    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029371    6.616447   16.303239    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.307902    1.452793   14.194018    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.592178    3.684877   14.176460    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.193236    4.416221   16.245283    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.634462    2.160160   16.306281    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165526    5.914559   14.183029    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455564    8.133040   14.175430    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745117    8.855692   16.265559    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.454878    6.637554   16.290254    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172278    8.847691   16.250577    ( 0.0000,  0.0000,  0.0000)
  48 H      0.374298    1.852041   19.704717    ( 0.0000,  0.0000,  0.0000)
  49 H      6.686008    3.015924   17.357896    ( 0.0000,  0.0000,  0.0000)
  50 H      6.671900    2.555879   20.039929    ( 0.0000,  0.0000,  0.0000)
  51 H      3.005694    4.654562   19.659244    ( 0.0000,  0.0000,  0.0000)
  52 H      4.187256    4.539951   18.590873    ( 0.0000,  0.0000,  0.0000)
  53 H      0.738564    3.973139   19.676566    ( 0.0000,  0.0000,  0.0000)
  54 H      1.367470    4.891707   18.535604    ( 0.0000,  0.0000,  0.0000)
  55 H      4.737349    1.518318   20.273422    ( 0.0000,  0.0000,  0.0000)
  56 H      4.649652    3.097901   20.304174    ( 0.0000,  0.0000,  0.0000)
  57 H      0.372306    6.167685   19.673140    ( 0.0000,  0.0000,  0.0000)
  58 H      7.360740    7.070427   18.574874    ( 0.0000,  0.0000,  0.0000)
  59 H      6.103046    6.829643   20.129047    ( 0.0000,  0.0000,  0.0000)
  60 H      3.022883    9.007144   19.659149    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195080    8.945860   18.579570    ( 0.0000,  0.0000,  0.0000)
  62 H      0.811122    8.462820   19.702935    ( 0.0000,  0.0000,  0.0000)
  63 H      1.363044    9.347700   18.534624    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659469    5.905151   20.080009    ( 0.0000,  0.0000,  0.0000)
  65 H      4.609914    7.628530   20.092006    ( 0.0000,  0.0000,  0.0000)
  66 O      7.589715    2.713682   19.612754    ( 0.0000,  0.0000,  0.0000)
  67 O      4.025441    4.614865   19.579428    ( 0.0000,  0.0000,  0.0000)
  68 O      1.366392    0.387427   19.540092    ( 0.0000,  0.0000,  0.0000)
  69 O      5.169368    2.326764   20.664760    ( 0.0000,  0.0000,  0.0000)
  70 O      7.502579    7.017573   19.572075    ( 0.0000,  0.0000,  0.0000)
  71 O      4.038230    8.907546   19.572447    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322319    4.843045   19.538825    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109108    6.775167   20.470644    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:06:35  -6.36   +inf  -270.263586    2             
iter:   2  14:07:38  -7.16  -4.49  -270.263560    2             
iter:   3  14:08:42  -7.46  -4.72  -270.263521    2             

Converged after 3 iterations.

Dipole moment: (41.102745, -3.964096, 0.059377) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.600373
Potential:     +456.359993
External:        +0.000000
XC:            -127.720585
Entropy (-ST):   -0.519170
Local:          +10.957028
--------------------------
Free energy:   -270.523106
Extrapolated:  -270.263521

Fermi level: -2.27663

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53510    0.23247
  0   296     -2.50311    0.22648
  0   297     -2.36046    0.17452
  0   298     -2.03623    0.02072

  1   295     -2.61071    0.24145
  1   296     -2.55766    0.23581
  1   297     -2.45429    0.21382
  1   298     -2.38083    0.18481



Forces in eV/Ang:
  0 Cu    0.00154   -0.00305    0.03571
  1 Cu   -0.00488   -0.00286    0.04977
  2 Cu    0.00327   -0.00033    0.03890
  3 Cu    0.00014   -0.00231    0.02928
  4 Cu    0.00942   -0.01552   -0.05543
  5 Cu    0.00767    0.00962    0.03177
  6 Cu   -0.01462   -0.03208   -0.04679
  7 Cu    0.00042   -0.01957   -0.06331
  8 Cu    0.00712   -0.00074    0.00118
  9 Cu    0.00786   -0.00268   -0.00669
 10 Cu    0.01549    0.00132    0.00390
 11 Cu    0.00024   -0.00143   -0.01368
 12 Cu   -0.00571    0.04126   -0.03622
 13 Cu    0.04239    0.01711    0.02958
 14 Cu    0.00132    0.00274   -0.01128
 15 Cu    0.01832   -0.00025   -0.00842
 16 Cu   -0.00208    0.00150    0.04833
 17 Cu    0.00877   -0.00075    0.03990
 18 Cu    0.00570    0.00374    0.03241
 19 Cu   -0.01049    0.00097    0.04041
 20 Cu   -0.00686   -0.06075   -0.01344
 21 Cu    0.01251   -0.00884   -0.03757
 22 Cu   -0.01749    0.01215   -0.07240
 23 Cu    0.00496   -0.00183   -0.00142
 24 Cu    0.00634   -0.00211   -0.00665
 25 Cu    0.00388   -0.00224   -0.00209
 26 Cu    0.00763   -0.00344   -0.00697
 27 Cu    0.01181   -0.00262   -0.00852
 28 Cu    0.01275   -0.00793   -0.01101
 29 Cu    0.00537    0.00323   -0.00923
 30 Cu   -0.00356    0.00270    0.04781
 31 Cu    0.00526   -0.00128    0.04031
 32 Cu    0.01362   -0.00061   -0.08077
 33 Cu    0.01554   -0.03168   -0.10512
 34 Cu    0.00720   -0.00198   -0.00207
 35 Cu    0.00754   -0.00193   -0.00086
 36 Cu    0.01959    0.00912   -0.01784
 37 Cu    0.03003   -0.00269    0.01493
 38 Cu   -0.00098    0.00191    0.04210
 39 Cu    0.00347    0.00652    0.05030
 40 Cu   -0.00200   -0.01371   -0.07613
 41 Cu    0.01582   -0.02384   -0.07918
 42 Cu    0.00949   -0.00610   -0.03993
 43 Cu    0.00559    0.00037   -0.00526
 44 Cu    0.00720   -0.00156   -0.00323
 45 Cu    0.01766    0.00313   -0.00868
 46 Cu    0.01036    0.00476   -0.00594
 47 Cu    0.01214   -0.00273   -0.00288
 48 H     0.05622    0.03696    0.08956
 49 H    -0.41452    0.08257   -0.24921
 50 H     0.05685    0.04772    0.03100
 51 H    -0.01141    0.02554    0.00193
 52 H    -0.00594    0.00848    0.00839
 53 H     0.00200    0.00092    0.01834
 54 H    -0.01013    0.00471    0.00624
 55 H     0.00204    0.00386   -0.00309
 56 H    -0.00857    0.00139    0.00240
 57 H     0.00698   -0.00083   -0.00120
 58 H     0.00097   -0.00403   -0.00105
 59 H     0.00149    0.00006    0.00534
 60 H    -0.00671   -0.01372   -0.00568
 61 H     0.00356    0.00127    0.00487
 62 H     0.00527   -0.00528    0.00518
 63 H    -0.02741    0.02963    0.01679
 64 H    -0.00293   -0.00028    0.00193
 65 H     0.00484   -0.00024    0.00412
 66 O     0.04186    0.03055    0.01410
 67 O    -0.00912    0.01574    0.00664
 68 O     0.00369   -0.00393    0.01560
 69 O    -0.00320    0.00581    0.00419
 70 O     0.00674    0.00101    0.00022
 71 O    -0.00158    0.00209    0.00315
 72 O    -0.00099    0.01188    0.00781
 73 O     0.00208   -0.00010    0.00242

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H       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     1.162467    1.465333   14.197875    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.452043    3.679037   14.179475    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.758762    1.467101   14.201924    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028440    3.680378   14.197715    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.330287    4.380772   16.369136    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.057978    2.181383   16.355365    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735418    4.411962   16.260363    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.485403    2.174164   16.279649    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.739127    5.913899   14.190367    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023247    8.130810   14.187653    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304396    5.886569   14.216315    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586911    8.138436   14.178768    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.598731    6.628416   16.269786    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307711    8.827051   16.289055    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029387    6.616449   16.303235    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.307914    1.452797   14.194018    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.592189    3.684876   14.176486    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.193265    4.416241   16.245276    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.634470    2.160144   16.306329    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165540    5.914556   14.183029    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455576    8.133045   14.175434    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745133    8.855687   16.265555    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.454893    6.637559   16.290258    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172298    8.847682   16.250600    ( 0.0000,  0.0000,  0.0000)
  48 H      0.374217    1.852166   19.704661    ( 0.0000,  0.0000,  0.0000)
  49 H      6.685766    3.015646   17.357923    ( 0.0000,  0.0000,  0.0000)
  50 H      6.671789    2.555853   20.039827    ( 0.0000,  0.0000,  0.0000)
  51 H      3.005681    4.654482   19.659244    ( 0.0000,  0.0000,  0.0000)
  52 H      4.187236    4.539749   18.590891    ( 0.0000,  0.0000,  0.0000)
  53 H      0.738523    3.973217   19.676480    ( 0.0000,  0.0000,  0.0000)
  54 H      1.367488    4.891873   18.535599    ( 0.0000,  0.0000,  0.0000)
  55 H      4.737338    1.518248   20.273448    ( 0.0000,  0.0000,  0.0000)
  56 H      4.649617    3.097809   20.304229    ( 0.0000,  0.0000,  0.0000)
  57 H      0.372300    6.167730   19.673124    ( 0.0000,  0.0000,  0.0000)
  58 H      7.360738    7.070428   18.574825    ( 0.0000,  0.0000,  0.0000)
  59 H      6.103049    6.829632   20.129005    ( 0.0000,  0.0000,  0.0000)
  60 H      3.022860    9.007080   19.659145    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195060    8.945897   18.579575    ( 0.0000,  0.0000,  0.0000)
  62 H      0.811092    8.462805   19.702928    ( 0.0000,  0.0000,  0.0000)
  63 H      1.362975    9.347772   18.534648    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659486    5.905091   20.079978    ( 0.0000,  0.0000,  0.0000)
  65 H      4.609904    7.628461   20.091973    ( 0.0000,  0.0000,  0.0000)
  66 O      7.589718    2.713607   19.612623    ( 0.0000,  0.0000,  0.0000)
  67 O      4.025416    4.614711   19.579443    ( 0.0000,  0.0000,  0.0000)
  68 O      1.366375    0.387450   19.540101    ( 0.0000,  0.0000,  0.0000)
  69 O      5.169344    2.326687   20.664781    ( 0.0000,  0.0000,  0.0000)
  70 O      7.502571    7.017617   19.572031    ( 0.0000,  0.0000,  0.0000)
  71 O      4.038188    8.907539   19.572473    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322301    4.843106   19.538812    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109107    6.775112   20.470603    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:13:49  -5.21   +inf  -270.266895    3             
iter:   2  14:14:53  -4.99  -3.51  -270.265314    2             
iter:   3  14:15:57  -5.84  -3.61  -270.263658    2             
iter:   4  14:17:00  -6.40  -4.55  -270.263596    2             
iter:   5  14:18:04  -7.42  -4.95  -270.263578    2             

Converged after 5 iterations.

Dipole moment: (41.100729, -3.961964, 0.058686) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.755552
Potential:     +456.500730
External:        +0.000000
XC:            -127.705885
Entropy (-ST):   -0.519147
Local:          +10.956704
--------------------------
Free energy:   -270.523151
Extrapolated:  -270.263578

Fermi level: -2.27724

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53566    0.23246
  0   296     -2.50366    0.22647
  0   297     -2.36100    0.17449
  0   298     -2.03686    0.02072

  1   295     -2.61136    0.24145
  1   296     -2.55829    0.23581
  1   297     -2.45490    0.21382
  1   298     -2.38144    0.18481



Forces in eV/Ang:
  0 Cu    0.00208   -0.00413    0.03543
  1 Cu   -0.00441   -0.00237    0.04957
  2 Cu    0.00286   -0.00127    0.03858
  3 Cu    0.00014   -0.00182    0.02902
  4 Cu    0.00980   -0.01519   -0.05504
  5 Cu    0.00789    0.00941    0.03238
  6 Cu   -0.01467   -0.03165   -0.04665
  7 Cu    0.00068   -0.01987   -0.06268
  8 Cu    0.00738   -0.00109    0.00214
  9 Cu    0.00811   -0.00281   -0.00571
 10 Cu    0.01539    0.00088    0.00480
 11 Cu   -0.00003   -0.00146   -0.01346
 12 Cu   -0.00557    0.04216   -0.03341
 13 Cu    0.04136    0.01612    0.03272
 14 Cu    0.00061    0.00271   -0.00773
 15 Cu    0.01756   -0.00063   -0.00424
 16 Cu   -0.00213    0.00253    0.04787
 17 Cu    0.00820   -0.00132    0.03924
 18 Cu    0.00623    0.00475    0.03202
 19 Cu   -0.01010    0.00043    0.03981
 20 Cu   -0.00710   -0.06112   -0.01355
 21 Cu    0.01284   -0.00856   -0.03785
 22 Cu   -0.01796    0.01229   -0.07284
 23 Cu    0.00514   -0.00163   -0.00051
 24 Cu    0.00625   -0.00205   -0.00566
 25 Cu    0.00353   -0.00174   -0.00166
 26 Cu    0.00735   -0.00327   -0.00586
 27 Cu    0.01190   -0.00185   -0.00454
 28 Cu    0.01308   -0.00796   -0.00729
 29 Cu    0.00498    0.00392   -0.00598
 30 Cu   -0.00369    0.00165    0.04755
 31 Cu    0.00479   -0.00068    0.04015
 32 Cu    0.01316   -0.00078   -0.08033
 33 Cu    0.01523   -0.03126   -0.10481
 34 Cu    0.00702   -0.00244   -0.00169
 35 Cu    0.00760   -0.00212   -0.00057
 36 Cu    0.02021    0.00848   -0.01362
 37 Cu    0.03183   -0.00394    0.01825
 38 Cu   -0.00148    0.00291    0.04163
 39 Cu    0.00363    0.00606    0.04974
 40 Cu   -0.00222   -0.01407   -0.07614
 41 Cu    0.01632   -0.02418   -0.07887
 42 Cu    0.00967   -0.00589   -0.04016
 43 Cu    0.00572    0.00056   -0.00454
 44 Cu    0.00753   -0.00124   -0.00188
 45 Cu    0.01725    0.00314   -0.00486
 46 Cu    0.01064    0.00533   -0.00233
 47 Cu    0.01228   -0.00209    0.00136
 48 H     0.05967    0.03056    0.09043
 49 H    -0.41460    0.08251   -0.24911
 50 H     0.06020    0.04809    0.02957
 51 H    -0.01184    0.02548    0.00203
 52 H    -0.00601    0.00841    0.00847
 53 H     0.00213    0.00072    0.01822
 54 H    -0.01018    0.00452    0.00635
 55 H     0.00231    0.00416   -0.00278
 56 H    -0.00833    0.00103    0.00269
 57 H     0.00682   -0.00055   -0.00110
 58 H     0.00101   -0.00390   -0.00066
 59 H     0.00170    0.00004    0.00526
 60 H    -0.00739   -0.01354   -0.00562
 61 H     0.00336    0.00121    0.00619
 62 H     0.00564   -0.00460    0.00496
 63 H    -0.02739    0.02962    0.01595
 64 H    -0.00288   -0.00024    0.00201
 65 H     0.00460    0.00017    0.00406
 66 O     0.03334    0.04069    0.01427
 67 O    -0.00918    0.01654    0.00500
 68 O     0.00264   -0.00642    0.01433
 69 O    -0.00065    0.00607    0.00610
 70 O     0.00656    0.00132   -0.00047
 71 O    -0.00019    0.00075    0.00039
 72 O    -0.00037    0.01210    0.00727
 73 O     0.00204   -0.00048    0.00249

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H       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     1.162474    1.465344   14.197893    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.452057    3.679038   14.179468    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.758778    1.467105   14.201927    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028450    3.680375   14.197708    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.330285    4.380750   16.369182    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.058031    2.181391   16.355452    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735423    4.411970   16.260364    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.485405    2.174173   16.279650    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.739138    5.913902   14.190373    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023268    8.130804   14.187648    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304409    5.886558   14.216320    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586930    8.138428   14.178761    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.598751    6.628397   16.269789    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307733    8.827041   16.289058    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029407    6.616452   16.303232    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.307928    1.452800   14.194018    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.592202    3.684876   14.176518    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.193301    4.416268   16.245269    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.634480    2.160124   16.306389    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165559    5.914553   14.183029    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455591    8.133051   14.175438    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745153    8.855680   16.265551    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.454911    6.637565   16.290265    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172323    8.847671   16.250631    ( 0.0000,  0.0000,  0.0000)
  48 H      0.374139    1.852284   19.704597    ( 0.0000,  0.0000,  0.0000)
  49 H      6.685462    3.015296   17.357956    ( 0.0000,  0.0000,  0.0000)
  50 H      6.671668    2.555821   20.039690    ( 0.0000,  0.0000,  0.0000)
  51 H      3.005663    4.654382   19.659245    ( 0.0000,  0.0000,  0.0000)
  52 H      4.187211    4.539494   18.590914    ( 0.0000,  0.0000,  0.0000)
  53 H      0.738473    3.973314   19.676371    ( 0.0000,  0.0000,  0.0000)
  54 H      1.367511    4.892082   18.535592    ( 0.0000,  0.0000,  0.0000)
  55 H      4.737324    1.518159   20.273479    ( 0.0000,  0.0000,  0.0000)
  56 H      4.649571    3.097697   20.304297    ( 0.0000,  0.0000,  0.0000)
  57 H      0.372292    6.167788   19.673104    ( 0.0000,  0.0000,  0.0000)
  58 H      7.360736    7.070431   18.574763    ( 0.0000,  0.0000,  0.0000)
  59 H      6.103053    6.829619   20.128952    ( 0.0000,  0.0000,  0.0000)
  60 H      3.022825    9.006999   19.659140    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195034    8.945943   18.579587    ( 0.0000,  0.0000,  0.0000)
  62 H      0.811059    8.462791   19.702917    ( 0.0000,  0.0000,  0.0000)
  63 H      1.362887    9.347863   18.534677    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659508    5.905015   20.079940    ( 0.0000,  0.0000,  0.0000)
  65 H      4.609890    7.628376   20.091932    ( 0.0000,  0.0000,  0.0000)
  66 O      7.589676    2.713554   19.612463    ( 0.0000,  0.0000,  0.0000)
  67 O      4.025386    4.614514   19.579462    ( 0.0000,  0.0000,  0.0000)
  68 O      1.366349    0.387469   19.540116    ( 0.0000,  0.0000,  0.0000)
  69 O      5.169323    2.326591   20.664811    ( 0.0000,  0.0000,  0.0000)
  70 O      7.502560    7.017670   19.571979    ( 0.0000,  0.0000,  0.0000)
  71 O      4.038143    8.907526   19.572498    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322277    4.843185   19.538798    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109104    6.775043   20.470550    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:20:55  -6.23   +inf  -270.263992    2             
iter:   2  14:21:59  -6.00  -4.02  -270.263746    2             
iter:   3  14:23:03  -6.92  -4.09  -270.263631    2             
iter:   4  14:24:06  -7.41  -4.92  -270.263639    2             

Converged after 4 iterations.

Dipole moment: (41.100420, -3.958567, 0.058548) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.664254
Potential:     +456.418109
External:        +0.000000
XC:            -127.714488
Entropy (-ST):   -0.519153
Local:          +10.956570
--------------------------
Free energy:   -270.523216
Extrapolated:  -270.263639

Fermi level: -2.27682

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53527    0.23246
  0   296     -2.50326    0.22647
  0   297     -2.36061    0.17451
  0   298     -2.03644    0.02072

  1   295     -2.61091    0.24145
  1   296     -2.55788    0.23581
  1   297     -2.45458    0.21385
  1   298     -2.38106    0.18483



Forces in eV/Ang:
  0 Cu    0.00210   -0.00434    0.03714
  1 Cu   -0.00461   -0.00241    0.05139
  2 Cu    0.00301   -0.00143    0.04044
  3 Cu    0.00030   -0.00183    0.03103
  4 Cu    0.00964   -0.01524   -0.05441
  5 Cu    0.00774    0.00948    0.03311
  6 Cu   -0.01452   -0.03172   -0.04567
  7 Cu    0.00064   -0.01988   -0.06218
  8 Cu    0.00717   -0.00078    0.00252
  9 Cu    0.00760   -0.00349   -0.00524
 10 Cu    0.01501    0.00137    0.00540
 11 Cu    0.00025   -0.00209   -0.01263
 12 Cu   -0.00548    0.04110   -0.03431
 13 Cu    0.04188    0.01644    0.03195
 14 Cu    0.00092    0.00161   -0.00813
 15 Cu    0.01756   -0.00046   -0.00537
 16 Cu   -0.00236    0.00279    0.04952
 17 Cu    0.00816   -0.00121    0.04083
 18 Cu    0.00628    0.00505    0.03371
 19 Cu   -0.01028    0.00050    0.04136
 20 Cu   -0.00706   -0.06108   -0.01335
 21 Cu    0.01276   -0.00854   -0.03754
 22 Cu   -0.01787    0.01221   -0.07209
 23 Cu    0.00474   -0.00213   -0.00079
 24 Cu    0.00634   -0.00140   -0.00579
 25 Cu    0.00398   -0.00228   -0.00169
 26 Cu    0.00775   -0.00257   -0.00567
 27 Cu    0.01216   -0.00216   -0.00552
 28 Cu    0.01336   -0.00659   -0.00800
 29 Cu    0.00517    0.00351   -0.00639
 30 Cu   -0.00386    0.00142    0.04930
 31 Cu    0.00484   -0.00077    0.04209
 32 Cu    0.01337   -0.00071   -0.07932
 33 Cu    0.01526   -0.03142   -0.10353
 34 Cu    0.00756   -0.00179   -0.00067
 35 Cu    0.00779   -0.00290    0.00033
 36 Cu    0.01976    0.00764   -0.01484
 37 Cu    0.03149   -0.00388    0.01658
 38 Cu   -0.00128    0.00312    0.04341
 39 Cu    0.00385    0.00615    0.05128
 40 Cu   -0.00212   -0.01397   -0.07573
 41 Cu    0.01623   -0.02414   -0.07879
 42 Cu    0.00969   -0.00595   -0.03972
 43 Cu    0.00557    0.00012   -0.00448
 44 Cu    0.00688   -0.00066   -0.00192
 45 Cu    0.01717    0.00420   -0.00557
 46 Cu    0.01008    0.00511   -0.00314
 47 Cu    0.01198   -0.00140    0.00006
 48 H     0.06291    0.02455    0.09091
 49 H    -0.41531    0.08245   -0.24966
 50 H     0.06189    0.04806    0.02834
 51 H    -0.01173    0.02510    0.00198
 52 H    -0.00608    0.00768    0.00869
 53 H     0.00236    0.00094    0.01793
 54 H    -0.01021    0.00470    0.00610
 55 H     0.00151    0.00279   -0.00340
 56 H    -0.00948    0.00226    0.00206
 57 H     0.00694   -0.00060   -0.00111
 58 H     0.00100   -0.00379   -0.00088
 59 H     0.00146   -0.00012    0.00513
 60 H    -0.00861   -0.01332   -0.00559
 61 H     0.00324    0.00135    0.00665
 62 H     0.00643   -0.00317    0.00462
 63 H    -0.02753    0.02982    0.01626
 64 H    -0.00276   -0.00025    0.00199
 65 H     0.00445    0.00010    0.00399
 66 O     0.02556    0.04528    0.01433
 67 O    -0.00885    0.01320    0.00518
 68 O     0.00182   -0.00619    0.01536
 69 O    -0.00131    0.00637    0.00589
 70 O     0.00674    0.00044    0.00000
 71 O     0.00136    0.00096   -0.00093
 72 O    -0.00187    0.01239    0.00717
 73 O     0.00195   -0.00027    0.00184

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H       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     1.162481    1.465358   14.197915    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.452073    3.679037   14.179461    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.758797    1.467109   14.201932    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028464    3.680371   14.197702    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.330282    4.380721   16.369239    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.058098    2.181403   16.355560    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735428    4.411979   16.260364    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.485406    2.174185   16.279651    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.739151    5.913907   14.190380    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023295    8.130797   14.187643    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304426    5.886543   14.216326    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586954    8.138419   14.178752    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.598775    6.628374   16.269792    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307760    8.827030   16.289062    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029431    6.616455   16.303228    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.307945    1.452805   14.194017    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.592219    3.684876   14.176559    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.193344    4.416299   16.245259    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.634493    2.160098   16.306463    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165581    5.914549   14.183029    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455610    8.133059   14.175444    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745177    8.855673   16.265546    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.454933    6.637573   16.290273    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172354    8.847657   16.250667    ( 0.0000,  0.0000,  0.0000)
  48 H      0.374069    1.852381   19.704524    ( 0.0000,  0.0000,  0.0000)
  49 H      6.685084    3.014862   17.357997    ( 0.0000,  0.0000,  0.0000)
  50 H      6.671538    2.555783   20.039511    ( 0.0000,  0.0000,  0.0000)
  51 H      3.005639    4.654256   19.659246    ( 0.0000,  0.0000,  0.0000)
  52 H      4.187180    4.539175   18.590944    ( 0.0000,  0.0000,  0.0000)
  53 H      0.738413    3.973435   19.676235    ( 0.0000,  0.0000,  0.0000)
  54 H      1.367538    4.892343   18.535582    ( 0.0000,  0.0000,  0.0000)
  55 H      4.737304    1.518042   20.273515    ( 0.0000,  0.0000,  0.0000)
  56 H      4.649510    3.097562   20.304378    ( 0.0000,  0.0000,  0.0000)
  57 H      0.372282    6.167860   19.673079    ( 0.0000,  0.0000,  0.0000)
  58 H      7.360732    7.070434   18.574684    ( 0.0000,  0.0000,  0.0000)
  59 H      6.103056    6.829601   20.128885    ( 0.0000,  0.0000,  0.0000)
  60 H      3.022773    9.006899   19.659135    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195001    8.945999   18.579609    ( 0.0000,  0.0000,  0.0000)
  62 H      0.811023    8.462782   19.702901    ( 0.0000,  0.0000,  0.0000)
  63 H      1.362778    9.347977   18.534712    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659535    5.904920   20.079892    ( 0.0000,  0.0000,  0.0000)
  65 H      4.609871    7.628271   20.091880    ( 0.0000,  0.0000,  0.0000)
  66 O      7.589569    2.713537   19.612266    ( 0.0000,  0.0000,  0.0000)
  67 O      4.025349    4.614261   19.579485    ( 0.0000,  0.0000,  0.0000)
  68 O      1.366311    0.387483   19.540138    ( 0.0000,  0.0000,  0.0000)
  69 O      5.169303    2.326472   20.664853    ( 0.0000,  0.0000,  0.0000)
  70 O      7.502548    7.017734   19.571917    ( 0.0000,  0.0000,  0.0000)
  71 O      4.038096    8.907508   19.572521    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322243    4.843284   19.538780    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109101    6.774957   20.470482    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:25:55  -6.52   +inf  -270.263754    3             
iter:   2  14:26:58  -6.73  -4.35  -270.263794    2             
iter:   3  14:28:02  -7.54  -4.43  -270.263729    2             

Converged after 3 iterations.

Dipole moment: (41.101669, -3.955246, 0.058582) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.855353
Potential:     +456.590468
External:        +0.000000
XC:            -127.695347
Entropy (-ST):   -0.519148
Local:          +10.956077
--------------------------
Free energy:   -270.523303
Extrapolated:  -270.263729

Fermi level: -2.27767

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53608    0.23246
  0   296     -2.50407    0.22646
  0   297     -2.36141    0.17448
  0   298     -2.03727    0.02072

  1   295     -2.61184    0.24146
  1   296     -2.55875    0.23581
  1   297     -2.45527    0.21380
  1   298     -2.38184    0.18480



Forces in eV/Ang:
  0 Cu    0.00238   -0.00508    0.03416
  1 Cu   -0.00417   -0.00190    0.04842
  2 Cu    0.00257   -0.00220    0.03740
  3 Cu    0.00015   -0.00128    0.02798
  4 Cu    0.01001   -0.01469   -0.05543
  5 Cu    0.00794    0.00913    0.03234
  6 Cu   -0.01466   -0.03113   -0.04712
  7 Cu    0.00090   -0.02013   -0.06285
  8 Cu    0.00747   -0.00142    0.00306
  9 Cu    0.00813   -0.00342   -0.00499
 10 Cu    0.01514    0.00081    0.00615
 11 Cu   -0.00026   -0.00206   -0.01283
 12 Cu   -0.00592    0.04154   -0.03189
 13 Cu    0.04135    0.01534    0.03477
 14 Cu    0.00060    0.00148   -0.00569
 15 Cu    0.01756   -0.00130   -0.00214
 16 Cu   -0.00214    0.00347    0.04642
 17 Cu    0.00799   -0.00182    0.03779
 18 Cu    0.00647    0.00568    0.03066
 19 Cu   -0.00990   -0.00009    0.03833
 20 Cu   -0.00707   -0.06162   -0.01440
 21 Cu    0.01296   -0.00825   -0.03889
 22 Cu   -0.01807    0.01258   -0.07386
 23 Cu    0.00483   -0.00170   -0.00075
 24 Cu    0.00613   -0.00130   -0.00510
 25 Cu    0.00352   -0.00160   -0.00185
 26 Cu    0.00730   -0.00253   -0.00511
 27 Cu    0.01200   -0.00097   -0.00251
 28 Cu    0.01316   -0.00651   -0.00499
 29 Cu    0.00475    0.00453   -0.00413
 30 Cu   -0.00370    0.00068    0.04639
 31 Cu    0.00454   -0.00017    0.03906
 32 Cu    0.01295   -0.00106   -0.08042
 33 Cu    0.01507   -0.03070   -0.10498
 34 Cu    0.00700   -0.00256   -0.00033
 35 Cu    0.00766   -0.00284   -0.00020
 36 Cu    0.02056    0.00731   -0.01186
 37 Cu    0.03225   -0.00542    0.01946
 38 Cu   -0.00170    0.00387    0.04024
 39 Cu    0.00363    0.00555    0.04830
 40 Cu   -0.00232   -0.01460   -0.07692
 41 Cu    0.01649   -0.02464   -0.07959
 42 Cu    0.00973   -0.00562   -0.04109
 43 Cu    0.00581    0.00067   -0.00473
 44 Cu    0.00731   -0.00067   -0.00116
 45 Cu    0.01716    0.00422   -0.00258
 46 Cu    0.01050    0.00601   -0.00065
 47 Cu    0.01205   -0.00102    0.00302
 48 H     0.06338    0.02285    0.09101
 49 H    -0.41609    0.08191   -0.24956
 50 H     0.06278    0.04824    0.02741
 51 H    -0.01225    0.02462    0.00212
 52 H    -0.00611    0.00657    0.00856
 53 H     0.00211    0.00117    0.01774
 54 H    -0.01033    0.00511    0.00644
 55 H     0.00211    0.00347   -0.00262
 56 H    -0.00897    0.00115    0.00284
 57 H     0.00676   -0.00022   -0.00101
 58 H     0.00106   -0.00361   -0.00021
 59 H     0.00168   -0.00021    0.00487
 60 H    -0.00842   -0.01344   -0.00562
 61 H     0.00317    0.00143    0.00734
 62 H     0.00596   -0.00350    0.00459
 63 H    -0.02782    0.02999    0.01538
 64 H    -0.00249   -0.00013    0.00211
 65 H     0.00420    0.00038    0.00378
 66 O     0.02026    0.05100    0.01241
 67 O    -0.00942    0.01028    0.00393
 68 O     0.00005   -0.00693    0.01391
 69 O     0.00024    0.00694    0.00875
 70 O     0.00694    0.00090    0.00050
 71 O     0.00208   -0.00082   -0.00317
 72 O    -0.00221    0.01367    0.00701
 73 O     0.00138   -0.00079    0.00114

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H       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     1.162491    1.465373   14.197944    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.452094    3.679036   14.179453    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.758821    1.467113   14.201940    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028479    3.680365   14.197695    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.330278    4.380687   16.369315    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.058180    2.181415   16.355698    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735435    4.411990   16.260372    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.485408    2.174197   16.279659    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.739167    5.913913   14.190389    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023327    8.130790   14.187638    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304445    5.886527   14.216334    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586983    8.138409   14.178745    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.598806    6.628348   16.269803    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307794    8.827018   16.289073    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029461    6.616460   16.303229    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.307966    1.452810   14.194019    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.592239    3.684874   14.176608    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.193399    4.416335   16.245255    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.634511    2.160063   16.306558    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165609    5.914544   14.183029    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455633    8.133069   14.175453    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745207    8.855666   16.265547    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.454961    6.637584   16.290289    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172391    8.847642   16.250719    ( 0.0000,  0.0000,  0.0000)
  48 H      0.374013    1.852450   19.704443    ( 0.0000,  0.0000,  0.0000)
  49 H      6.684616    3.014326   17.358046    ( 0.0000,  0.0000,  0.0000)
  50 H      6.671400    2.555738   20.039280    ( 0.0000,  0.0000,  0.0000)
  51 H      3.005608    4.654100   19.659247    ( 0.0000,  0.0000,  0.0000)
  52 H      4.187140    4.538775   18.590982    ( 0.0000,  0.0000,  0.0000)
  53 H      0.738343    3.973586   19.676065    ( 0.0000,  0.0000,  0.0000)
  54 H      1.367571    4.892666   18.535569    ( 0.0000,  0.0000,  0.0000)
  55 H      4.737278    1.517894   20.273560    ( 0.0000,  0.0000,  0.0000)
  56 H      4.649433    3.097397   20.304477    ( 0.0000,  0.0000,  0.0000)
  57 H      0.372269    6.167950   19.673048    ( 0.0000,  0.0000,  0.0000)
  58 H      7.360726    7.070438   18.574588    ( 0.0000,  0.0000,  0.0000)
  59 H      6.103061    6.829578   20.128801    ( 0.0000,  0.0000,  0.0000)
  60 H      3.022701    9.006776   19.659128    ( 0.0000,  0.0000,  0.0000)
  61 H      4.194959    8.946069   18.579644    ( 0.0000,  0.0000,  0.0000)
  62 H      0.810983    8.462778   19.702880    ( 0.0000,  0.0000,  0.0000)
  63 H      1.362641    9.348118   18.534752    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659569    5.904803   20.079833    ( 0.0000,  0.0000,  0.0000)
  65 H      4.609845    7.628143   20.091814    ( 0.0000,  0.0000,  0.0000)
  66 O      7.589370    2.713576   19.612023    ( 0.0000,  0.0000,  0.0000)
  67 O      4.025304    4.613931   19.579509    ( 0.0000,  0.0000,  0.0000)
  68 O      1.366256    0.387490   19.540166    ( 0.0000,  0.0000,  0.0000)
  69 O      5.169289    2.326327   20.664917    ( 0.0000,  0.0000,  0.0000)
  70 O      7.502534    7.017810   19.571844    ( 0.0000,  0.0000,  0.0000)
  71 O      4.038050    8.907478   19.572534    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322196    4.843410   19.538760    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109094    6.774849   20.470394    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:31:56  -5.76   +inf  -270.264222    3             
iter:   2  14:32:59  -6.28  -4.08  -270.263896    3             
iter:   3  14:34:03  -6.91  -4.22  -270.263848    2             
iter:   4  14:35:07  -6.83  -4.56  -270.263812    2             
iter:   5  14:36:10  -7.41  -4.94  -270.263836    2             

Converged after 5 iterations.

Dipole moment: (41.106452, -3.950263, 0.058657) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.769815
Potential:     +456.512193
External:        +0.000000
XC:            -127.702253
Entropy (-ST):   -0.519145
Local:          +10.955611
--------------------------
Free energy:   -270.523408
Extrapolated:  -270.263836

Fermi level: -2.27694

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53544    0.23247
  0   296     -2.50336    0.22647
  0   297     -2.36070    0.17449
  0   298     -2.03659    0.02073

  1   295     -2.61102    0.24145
  1   296     -2.55800    0.23581
  1   297     -2.45465    0.21384
  1   298     -2.38118    0.18483



Forces in eV/Ang:
  0 Cu    0.00232   -0.00539    0.03678
  1 Cu   -0.00443   -0.00195    0.05114
  2 Cu    0.00280   -0.00246    0.04016
  3 Cu    0.00033   -0.00137    0.03088
  4 Cu    0.00977   -0.01483   -0.05421
  5 Cu    0.00770    0.00921    0.03366
  6 Cu   -0.01432   -0.03121   -0.04540
  7 Cu    0.00080   -0.02016   -0.06180
  8 Cu    0.00708   -0.00092    0.00276
  9 Cu    0.00758   -0.00419   -0.00541
 10 Cu    0.01503    0.00151    0.00603
 11 Cu    0.00021   -0.00281   -0.01276
 12 Cu   -0.00460    0.03999   -0.03380
 13 Cu    0.04119    0.01581    0.03171
 14 Cu    0.00080    0.00046   -0.00771
 15 Cu    0.01754   -0.00101   -0.00472
 16 Cu   -0.00240    0.00383    0.04904
 17 Cu    0.00797   -0.00167    0.04031
 18 Cu    0.00649    0.00604    0.03324
 19 Cu   -0.01014    0.00002    0.04080
 20 Cu   -0.00698   -0.06159   -0.01392
 21 Cu    0.01289   -0.00822   -0.03833
 22 Cu   -0.01795    0.01239   -0.07267
 23 Cu    0.00464   -0.00221   -0.00192
 24 Cu    0.00632   -0.00053   -0.00617
 25 Cu    0.00410   -0.00237   -0.00262
 26 Cu    0.00784   -0.00168   -0.00583
 27 Cu    0.01214   -0.00168   -0.00507
 28 Cu    0.01359   -0.00583   -0.00793
 29 Cu    0.00520    0.00381   -0.00592
 30 Cu   -0.00387    0.00033    0.04900
 31 Cu    0.00462   -0.00030    0.04193
 32 Cu    0.01332   -0.00096   -0.07879
 33 Cu    0.01501   -0.03094   -0.10305
 34 Cu    0.00758   -0.00181   -0.00044
 35 Cu    0.00778   -0.00365    0.00002
 36 Cu    0.01936    0.00600   -0.01403
 37 Cu    0.03274   -0.00405    0.01615
 38 Cu   -0.00147    0.00416    0.04298
 39 Cu    0.00389    0.00568    0.05078
 40 Cu   -0.00217   -0.01440   -0.07611
 41 Cu    0.01633   -0.02461   -0.07927
 42 Cu    0.00972   -0.00563   -0.04033
 43 Cu    0.00547    0.00022   -0.00558
 44 Cu    0.00658   -0.00003   -0.00229
 45 Cu    0.01702    0.00560   -0.00512
 46 Cu    0.00995    0.00563   -0.00275
 47 Cu    0.01188   -0.00022    0.00018
 48 H     0.06269    0.02371    0.09124
 49 H    -0.41636    0.08284   -0.25059
 50 H     0.06170    0.04835    0.02854
 51 H    -0.01181    0.02469    0.00205
 52 H    -0.00611    0.00706    0.00855
 53 H     0.00217    0.00108    0.01771
 54 H    -0.01032    0.00436    0.00616
 55 H     0.00177    0.00298   -0.00287
 56 H    -0.00949    0.00225    0.00232
 57 H     0.00693   -0.00067   -0.00078
 58 H     0.00103   -0.00350   -0.00003
 59 H     0.00155   -0.00044    0.00490
 60 H    -0.00859   -0.01290   -0.00566
 61 H     0.00334    0.00139    0.00643
 62 H     0.00625   -0.00287    0.00450
 63 H    -0.02747    0.02968    0.01586
 64 H    -0.00262   -0.00047    0.00200
 65 H     0.00393    0.00067    0.00374
 66 O     0.01874    0.05304    0.01667
 67 O    -0.00869    0.01357    0.00515
 68 O     0.00108   -0.00645    0.01618
 69 O    -0.00052    0.00615    0.00667
 70 O     0.00583    0.00027    0.00030
 71 O     0.00243   -0.00031   -0.00225
 72 O    -0.00153    0.01123    0.00758
 73 O     0.00205   -0.00069    0.00227

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
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  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H       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     1.162503    1.465391   14.197981    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.452119    3.679032   14.179443    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.758848    1.467120   14.201953    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028499    3.680355   14.197687    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.330275    4.380640   16.369408    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.058279    2.181429   16.355866    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735443    4.411998   16.260382    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.485410    2.174212   16.279669    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.739186    5.913919   14.190397    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023366    8.130785   14.187630    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304470    5.886506   14.216341    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587019    8.138400   14.178735    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.598842    6.628316   16.269816    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307836    8.827007   16.289086    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029498    6.616466   16.303232    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.307993    1.452817   14.194022    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.592264    3.684869   14.176669    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.193463    4.416374   16.245249    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.634536    2.160021   16.306669    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165643    5.914539   14.183025    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455659    8.133085   14.175463    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745243    8.855663   16.265548    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.454994    6.637598   16.290309    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172437    8.847628   16.250780    ( 0.0000,  0.0000,  0.0000)
  48 H      0.373972    1.852487   19.704353    ( 0.0000,  0.0000,  0.0000)
  49 H      6.684042    3.013669   17.358105    ( 0.0000,  0.0000,  0.0000)
  50 H      6.671250    2.555683   20.038989    ( 0.0000,  0.0000,  0.0000)
  51 H      3.005569    4.653907   19.659249    ( 0.0000,  0.0000,  0.0000)
  52 H      4.187091    4.538280   18.591029    ( 0.0000,  0.0000,  0.0000)
  53 H      0.738260    3.973771   19.675856    ( 0.0000,  0.0000,  0.0000)
  54 H      1.367611    4.893063   18.535550    ( 0.0000,  0.0000,  0.0000)
  55 H      4.737244    1.517707   20.273613    ( 0.0000,  0.0000,  0.0000)
  56 H      4.649337    3.097200   20.304595    ( 0.0000,  0.0000,  0.0000)
  57 H      0.372253    6.168061   19.673010    ( 0.0000,  0.0000,  0.0000)
  58 H      7.360719    7.070445   18.574471    ( 0.0000,  0.0000,  0.0000)
  59 H      6.103066    6.829547   20.128697    ( 0.0000,  0.0000,  0.0000)
  60 H      3.022604    9.006624   19.659118    ( 0.0000,  0.0000,  0.0000)
  61 H      4.194908    8.946154   18.579691    ( 0.0000,  0.0000,  0.0000)
  62 H      0.810938    8.462782   19.702852    ( 0.0000,  0.0000,  0.0000)
  63 H      1.362471    9.348292   18.534801    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659611    5.904659   20.079760    ( 0.0000,  0.0000,  0.0000)
  65 H      4.609811    7.627988   20.091732    ( 0.0000,  0.0000,  0.0000)
  66 O      7.589056    2.713689   19.611734    ( 0.0000,  0.0000,  0.0000)
  67 O      4.025250    4.613519   19.579539    ( 0.0000,  0.0000,  0.0000)
  68 O      1.366181    0.387489   19.540210    ( 0.0000,  0.0000,  0.0000)
  69 O      5.169280    2.326148   20.664999    ( 0.0000,  0.0000,  0.0000)
  70 O      7.502514    7.017899   19.571759    ( 0.0000,  0.0000,  0.0000)
  71 O      4.038004    8.907436   19.572539    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322136    4.843563   19.538736    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109085    6.774716   20.470284    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:38:05  -6.10   +inf  -270.264006    2             
iter:   2  14:39:09  -7.09  -4.39  -270.263951    2             
iter:   3  14:40:13  -7.17  -4.64  -270.263967    2             
iter:   4  14:41:16  -7.57  -4.79  -270.263959    2             

Converged after 4 iterations.

Dipole moment: (41.114120, -3.945088, 0.059017) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.657332
Potential:     +456.409793
External:        +0.000000
XC:            -127.711566
Entropy (-ST):   -0.519167
Local:          +10.954731
--------------------------
Free energy:   -270.523542
Extrapolated:  -270.263959

Fermi level: -2.27664

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53519    0.23248
  0   296     -2.50309    0.22647
  0   297     -2.36044    0.17451
  0   298     -2.03627    0.02072

  1   295     -2.61073    0.24145
  1   296     -2.55771    0.23581
  1   297     -2.45436    0.21384
  1   298     -2.38088    0.18483



Forces in eV/Ang:
  0 Cu    0.00213   -0.00406    0.03647
  1 Cu   -0.00442   -0.00237    0.05075
  2 Cu    0.00279   -0.00124    0.03971
  3 Cu    0.00016   -0.00173    0.03029
  4 Cu    0.00988   -0.01518   -0.05482
  5 Cu    0.00790    0.00953    0.03299
  6 Cu   -0.01453   -0.03155   -0.04613
  7 Cu    0.00074   -0.01986   -0.06237
  8 Cu    0.00729   -0.00148    0.00186
  9 Cu    0.00803   -0.00273   -0.00584
 10 Cu    0.01528    0.00096    0.00498
 11 Cu   -0.00019   -0.00134   -0.01290
 12 Cu   -0.00609    0.04129   -0.03424
 13 Cu    0.04235    0.01632    0.03260
 14 Cu    0.00128    0.00223   -0.00874
 15 Cu    0.01815   -0.00086   -0.00539
 16 Cu   -0.00212    0.00253    0.04890
 17 Cu    0.00824   -0.00132    0.04027
 18 Cu    0.00622    0.00476    0.03314
 19 Cu   -0.01011    0.00041    0.04083
 20 Cu   -0.00702   -0.06124   -0.01331
 21 Cu    0.01283   -0.00855   -0.03748
 22 Cu   -0.01789    0.01218   -0.07229
 23 Cu    0.00482   -0.00182   -0.00099
 24 Cu    0.00598   -0.00183   -0.00566
 25 Cu    0.00347   -0.00175   -0.00184
 26 Cu    0.00723   -0.00297   -0.00559
 27 Cu    0.01171   -0.00169   -0.00594
 28 Cu    0.01309   -0.00705   -0.00782
 29 Cu    0.00487    0.00357   -0.00697
 30 Cu   -0.00367    0.00165    0.04868
 31 Cu    0.00477   -0.00068    0.04133
 32 Cu    0.01322   -0.00080   -0.07979
 33 Cu    0.01518   -0.03116   -0.10406
 34 Cu    0.00697   -0.00250   -0.00125
 35 Cu    0.00748   -0.00226   -0.00095
 36 Cu    0.02028    0.00809   -0.01540
 37 Cu    0.03125   -0.00483    0.01658
 38 Cu   -0.00147    0.00292    0.04269
 39 Cu    0.00359    0.00601    0.05075
 40 Cu   -0.00209   -0.01415   -0.07592
 41 Cu    0.01638   -0.02419   -0.07860
 42 Cu    0.00979   -0.00592   -0.03987
 43 Cu    0.00569    0.00071   -0.00494
 44 Cu    0.00715   -0.00142   -0.00209
 45 Cu    0.01731    0.00371   -0.00580
 46 Cu    0.01046    0.00516   -0.00378
 47 Cu    0.01174   -0.00188   -0.00074
 48 H     0.05772    0.03069    0.08998
 49 H    -0.41806    0.08248   -0.25090
 50 H     0.05753    0.04828    0.02918
 51 H    -0.01206    0.02372    0.00201
 52 H    -0.00605    0.00497    0.00787
 53 H     0.00146    0.00207    0.01738
 54 H    -0.01054    0.00534    0.00640
 55 H     0.00252    0.00392   -0.00184
 56 H    -0.00903    0.00099    0.00316
 57 H     0.00698   -0.00066   -0.00079
 58 H     0.00108   -0.00340    0.00036
 59 H     0.00146   -0.00071    0.00443
 60 H    -0.00713   -0.01329   -0.00592
 61 H     0.00369    0.00151    0.00528
 62 H     0.00480   -0.00440    0.00463
 63 H    -0.02805    0.02982    0.01547
 64 H    -0.00202   -0.00011    0.00210
 65 H     0.00382    0.00054    0.00333
 66 O     0.01860    0.04998    0.01196
 67 O    -0.00969    0.00428    0.00496
 68 O    -0.00159   -0.00361    0.01580
 69 O    -0.00221    0.00679    0.00928
 70 O     0.00668    0.00027    0.00214
 71 O     0.00203   -0.00206   -0.00267
 72 O    -0.00360    0.01403    0.00768
 73 O     0.00096   -0.00125    0.00026

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H       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     1.162517    1.465412   14.198025    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.452149    3.679030   14.179431    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.758883    1.467127   14.201966    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028521    3.680345   14.197677    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.330270    4.380582   16.369520    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.058403    2.181448   16.356071    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735455    4.412010   16.260390    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.485415    2.174229   16.279677    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.739209    5.913928   14.190407    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023413    8.130777   14.187621    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304499    5.886481   14.216351    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587062    8.138388   14.178724    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.598886    6.628277   16.269827    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307887    8.826993   16.289101    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029542    6.616473   16.303232    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308024    1.452823   14.194025    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.592294    3.684865   14.176741    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.193543    4.416424   16.245238    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.634564    2.159966   16.306800    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165683    5.914534   14.183021    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455691    8.133102   14.175474    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745287    8.855658   16.265546    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.455034    6.637615   16.290329    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172491    8.847609   16.250849    ( 0.0000,  0.0000,  0.0000)
  48 H      0.373932    1.852510   19.704251    ( 0.0000,  0.0000,  0.0000)
  49 H      6.683337    3.012868   17.358175    ( 0.0000,  0.0000,  0.0000)
  50 H      6.671073    2.555616   20.038629    ( 0.0000,  0.0000,  0.0000)
  51 H      3.005518    4.653667   19.659251    ( 0.0000,  0.0000,  0.0000)
  52 H      4.187030    4.537662   18.591085    ( 0.0000,  0.0000,  0.0000)
  53 H      0.738161    3.974002   19.675597    ( 0.0000,  0.0000,  0.0000)
  54 H      1.367657    4.893552   18.535527    ( 0.0000,  0.0000,  0.0000)
  55 H      4.737203    1.517475   20.273680    ( 0.0000,  0.0000,  0.0000)
  56 H      4.649222    3.096958   20.304739    ( 0.0000,  0.0000,  0.0000)
  57 H      0.372232    6.168194   19.672964    ( 0.0000,  0.0000,  0.0000)
  58 H      7.360709    7.070455   18.574330    ( 0.0000,  0.0000,  0.0000)
  59 H      6.103070    6.829507   20.128565    ( 0.0000,  0.0000,  0.0000)
  60 H      3.022482    9.006436   19.659105    ( 0.0000,  0.0000,  0.0000)
  61 H      4.194846    8.946257   18.579751    ( 0.0000,  0.0000,  0.0000)
  62 H      0.810883    8.462788   19.702817    ( 0.0000,  0.0000,  0.0000)
  63 H      1.362260    9.348506   18.534858    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659664    5.904482   20.079671    ( 0.0000,  0.0000,  0.0000)
  65 H      4.609765    7.627801   20.091627    ( 0.0000,  0.0000,  0.0000)
  66 O      7.588603    2.713879   19.611374    ( 0.0000,  0.0000,  0.0000)
  67 O      4.025183    4.612973   19.579576    ( 0.0000,  0.0000,  0.0000)
  68 O      1.366074    0.387489   19.540269    ( 0.0000,  0.0000,  0.0000)
  69 O      5.169272    2.325930   20.665115    ( 0.0000,  0.0000,  0.0000)
  70 O      7.502490    7.018004   19.571664    ( 0.0000,  0.0000,  0.0000)
  71 O      4.037959    8.907371   19.572533    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322053    4.843758   19.538711    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109070    6.774549   20.470143    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:42:58  -6.18   +inf  -270.264302    2             
iter:   2  14:44:01  -6.35  -4.14  -270.264157    2             
iter:   3  14:45:05  -7.13  -4.26  -270.264129    2             
iter:   4  14:46:09  -7.58  -4.80  -270.264127    2             

Converged after 4 iterations.

Dipole moment: (41.127253, -3.936614, 0.058602) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.818807
Potential:     +456.552121
External:        +0.000000
XC:            -127.691878
Entropy (-ST):   -0.519149
Local:          +10.954012
--------------------------
Free energy:   -270.523702
Extrapolated:  -270.264127

Fermi level: -2.27686

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53543    0.23248
  0   296     -2.50330    0.22647
  0   297     -2.36065    0.17450
  0   298     -2.03654    0.02073

  1   295     -2.61094    0.24145
  1   296     -2.55796    0.23582
  1   297     -2.45461    0.21385
  1   298     -2.38112    0.18484



Forces in eV/Ang:
  0 Cu    0.00219   -0.00457    0.03680
  1 Cu   -0.00457   -0.00229    0.05113
  2 Cu    0.00289   -0.00168    0.04017
  3 Cu    0.00032   -0.00170    0.03076
  4 Cu    0.00975   -0.01538   -0.05420
  5 Cu    0.00770    0.00963    0.03378
  6 Cu   -0.01419   -0.03158   -0.04496
  7 Cu    0.00073   -0.01981   -0.06180
  8 Cu    0.00701   -0.00116    0.00234
  9 Cu    0.00760   -0.00384   -0.00512
 10 Cu    0.01511    0.00149    0.00599
 11 Cu    0.00015   -0.00232   -0.01207
 12 Cu   -0.00466    0.04107   -0.03381
 13 Cu    0.04140    0.01637    0.03163
 14 Cu    0.00117    0.00118   -0.00719
 15 Cu    0.01772   -0.00073   -0.00452
 16 Cu   -0.00237    0.00302    0.04928
 17 Cu    0.00811   -0.00128    0.04052
 18 Cu    0.00633    0.00518    0.03345
 19 Cu   -0.01025    0.00037    0.04101
 20 Cu   -0.00692   -0.06121   -0.01342
 21 Cu    0.01286   -0.00855   -0.03757
 22 Cu   -0.01785    0.01194   -0.07180
 23 Cu    0.00468   -0.00237   -0.00116
 24 Cu    0.00610   -0.00074   -0.00547
 25 Cu    0.00397   -0.00242   -0.00163
 26 Cu    0.00756   -0.00192   -0.00518
 27 Cu    0.01172   -0.00233   -0.00479
 28 Cu    0.01342   -0.00673   -0.00777
 29 Cu    0.00513    0.00309   -0.00523
 30 Cu   -0.00383    0.00110    0.04903
 31 Cu    0.00477   -0.00065    0.04195
 32 Cu    0.01349   -0.00061   -0.07879
 33 Cu    0.01502   -0.03139   -0.10280
 34 Cu    0.00735   -0.00189   -0.00067
 35 Cu    0.00751   -0.00328    0.00009
 36 Cu    0.01912    0.00631   -0.01371
 37 Cu    0.03297   -0.00378    0.01551
 38 Cu   -0.00134    0.00331    0.04309
 39 Cu    0.00386    0.00603    0.05106
 40 Cu   -0.00199   -0.01397   -0.07571
 41 Cu    0.01627   -0.02412   -0.07881
 42 Cu    0.00978   -0.00594   -0.03980
 43 Cu    0.00522    0.00032   -0.00488
 44 Cu    0.00648   -0.00044   -0.00208
 45 Cu    0.01686    0.00503   -0.00495
 46 Cu    0.01004    0.00507   -0.00230
 47 Cu    0.01181   -0.00087   -0.00013
 48 H     0.05057    0.04246    0.08869
 49 H    -0.41898    0.08288   -0.25167
 50 H     0.05137    0.04800    0.03204
 51 H    -0.01139    0.02308    0.00199
 52 H    -0.00623    0.00400    0.00810
 53 H     0.00075    0.00237    0.01736
 54 H    -0.01062    0.00530    0.00665
 55 H     0.00282    0.00438   -0.00104
 56 H    -0.00914    0.00093    0.00350
 57 H     0.00724   -0.00120   -0.00045
 58 H     0.00113   -0.00329    0.00129
 59 H     0.00142   -0.00113    0.00421
 60 H    -0.00553   -0.01317   -0.00606
 61 H     0.00401    0.00163    0.00310
 62 H     0.00384   -0.00521    0.00490
 63 H    -0.02809    0.02984    0.01660
 64 H    -0.00199   -0.00064    0.00200
 65 H     0.00339    0.00067    0.00303
 66 O     0.02917    0.04068    0.01256
 67 O    -0.00991    0.00365    0.00527
 68 O    -0.00045    0.00030    0.01598
 69 O    -0.00521    0.00573    0.00838
 70 O     0.00545   -0.00004    0.00108
 71 O    -0.00002   -0.00255   -0.00125
 72 O    -0.00360    0.01310    0.00661
 73 O     0.00085   -0.00174    0.00038

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H       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     1.162533    1.465437   14.198078    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.452185    3.679024   14.179417    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.758924    1.467136   14.201986    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028549    3.680332   14.197670    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.330267    4.380511   16.369657    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.058554    2.181473   16.356317    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735471    4.412022   16.260405    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.485421    2.174250   16.279688    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.739237    5.913937   14.190419    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023470    8.130770   14.187611    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304535    5.886450   14.216365    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587116    8.138379   14.178714    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.598937    6.628227   16.269843    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307951    8.826976   16.289118    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029597    6.616479   16.303236    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308062    1.452832   14.194030    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.592329    3.684859   14.176830    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.193636    4.416479   16.245228    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.634603    2.159901   16.306952    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165731    5.914527   14.183014    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455727    8.133125   14.175487    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745339    8.855657   16.265544    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.455082    6.637634   16.290357    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172557    8.847588   16.250932    ( 0.0000,  0.0000,  0.0000)
  48 H      0.373864    1.852568   19.704133    ( 0.0000,  0.0000,  0.0000)
  49 H      6.682472    3.011888   17.358257    ( 0.0000,  0.0000,  0.0000)
  50 H      6.670835    2.555534   20.038200    ( 0.0000,  0.0000,  0.0000)
  51 H      3.005457    4.653366   19.659253    ( 0.0000,  0.0000,  0.0000)
  52 H      4.186955    4.536885   18.591155    ( 0.0000,  0.0000,  0.0000)
  53 H      0.738041    3.974291   19.675279    ( 0.0000,  0.0000,  0.0000)
  54 H      1.367710    4.894156   18.535497    ( 0.0000,  0.0000,  0.0000)
  55 H      4.737156    1.517190   20.273767    ( 0.0000,  0.0000,  0.0000)
  56 H      4.649085    3.096660   20.304915    ( 0.0000,  0.0000,  0.0000)
  57 H      0.372206    6.168354   19.672909    ( 0.0000,  0.0000,  0.0000)
  58 H      7.360694    7.070468   18.574164    ( 0.0000,  0.0000,  0.0000)
  59 H      6.103072    6.829451   20.128399    ( 0.0000,  0.0000,  0.0000)
  60 H      3.022335    9.006201   19.659084    ( 0.0000,  0.0000,  0.0000)
  61 H      4.194773    8.946381   18.579816    ( 0.0000,  0.0000,  0.0000)
  62 H      0.810810    8.462794   19.702773    ( 0.0000,  0.0000,  0.0000)
  63 H      1.361996    9.348770   18.534933    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659731    5.904263   20.079562    ( 0.0000,  0.0000,  0.0000)
  65 H      4.609703    7.627573   20.091494    ( 0.0000,  0.0000,  0.0000)
  66 O      7.588028    2.714122   19.610928    ( 0.0000,  0.0000,  0.0000)
  67 O      4.025097    4.612256   19.579623    ( 0.0000,  0.0000,  0.0000)
  68 O      1.365932    0.387506   19.540350    ( 0.0000,  0.0000,  0.0000)
  69 O      5.169252    2.325661   20.665268    ( 0.0000,  0.0000,  0.0000)
  70 O      7.502456    7.018127   19.571554    ( 0.0000,  0.0000,  0.0000)
  71 O      4.037904    8.907276   19.572518    ( 0.0000,  0.0000,  0.0000)
  72 O      1.321943    4.844001   19.538676    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109046    6.774338   20.469960    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:49:03  -6.08   +inf  -270.264330    2             
iter:   2  14:50:06  -6.37  -4.12  -270.264396    2             
iter:   3  14:51:10  -7.18  -4.25  -270.264279    2             
iter:   4  14:52:14  -7.70  -4.74  -270.264295    2             

Converged after 4 iterations.

Dipole moment: (41.142842, -3.925422, 0.058942) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.633371
Potential:     +456.381543
External:        +0.000000
XC:            -127.706655
Entropy (-ST):   -0.519180
Local:          +10.953778
--------------------------
Free energy:   -270.523885
Extrapolated:  -270.264295

Fermi level: -2.27662

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53527    0.23250
  0   296     -2.50307    0.22647
  0   297     -2.36043    0.17452
  0   298     -2.03625    0.02072

  1   295     -2.61070    0.24145
  1   296     -2.55772    0.23582
  1   297     -2.45436    0.21385
  1   298     -2.38087    0.18484



Forces in eV/Ang:
  0 Cu    0.00225   -0.00433    0.03681
  1 Cu   -0.00435   -0.00215    0.05110
  2 Cu    0.00265   -0.00157    0.04006
  3 Cu    0.00022   -0.00148    0.03066
  4 Cu    0.00999   -0.01500   -0.05489
  5 Cu    0.00793    0.00942    0.03338
  6 Cu   -0.01440   -0.03122   -0.04594
  7 Cu    0.00079   -0.02004   -0.06226
  8 Cu    0.00719   -0.00201    0.00184
  9 Cu    0.00819   -0.00253   -0.00577
 10 Cu    0.01541    0.00089    0.00554
 11 Cu   -0.00038   -0.00125   -0.01241
 12 Cu   -0.00592    0.04077   -0.03428
 13 Cu    0.04244    0.01602    0.03251
 14 Cu    0.00179    0.00199   -0.00897
 15 Cu    0.01867   -0.00131   -0.00525
 16 Cu   -0.00214    0.00281    0.04917
 17 Cu    0.00818   -0.00152    0.04055
 18 Cu    0.00630    0.00500    0.03352
 19 Cu   -0.01004    0.00017    0.04111
 20 Cu   -0.00698   -0.06155   -0.01331
 21 Cu    0.01283   -0.00834   -0.03750
 22 Cu   -0.01789    0.01225   -0.07220
 23 Cu    0.00468   -0.00180   -0.00118
 24 Cu    0.00579   -0.00172   -0.00536
 25 Cu    0.00333   -0.00154   -0.00183
 26 Cu    0.00711   -0.00286   -0.00512
 27 Cu    0.01150   -0.00124   -0.00622
 28 Cu    0.01308   -0.00670   -0.00760
 29 Cu    0.00475    0.00356   -0.00705
 30 Cu   -0.00365    0.00133    0.04904
 31 Cu    0.00465   -0.00046    0.04167
 32 Cu    0.01323   -0.00098   -0.07957
 33 Cu    0.01508   -0.03088   -0.10378
 34 Cu    0.00676   -0.00275   -0.00071
 35 Cu    0.00728   -0.00226   -0.00109
 36 Cu    0.02003    0.00760   -0.01554
 37 Cu    0.03133   -0.00518    0.01602
 38 Cu   -0.00155    0.00333    0.04291
 39 Cu    0.00357    0.00577    0.05111
 40 Cu   -0.00199   -0.01442   -0.07589
 41 Cu    0.01647   -0.02442   -0.07847
 42 Cu    0.00993   -0.00573   -0.03989
 43 Cu    0.00569    0.00109   -0.00524
 44 Cu    0.00691   -0.00169   -0.00209
 45 Cu    0.01747    0.00411   -0.00575
 46 Cu    0.01044    0.00537   -0.00431
 47 Cu    0.01134   -0.00175   -0.00128
 48 H     0.04098    0.05755    0.08654
 49 H    -0.42072    0.08260   -0.25255
 50 H     0.04357    0.04748    0.03500
 51 H    -0.01184    0.02193    0.00197
 52 H    -0.00612    0.00192    0.00699
 53 H    -0.00052    0.00307    0.01726
 54 H    -0.01090    0.00580    0.00729
 55 H     0.00419    0.00644    0.00069
 56 H    -0.00815   -0.00097    0.00467
 57 H     0.00731   -0.00152   -0.00020
 58 H     0.00120   -0.00303    0.00263
 59 H     0.00132   -0.00152    0.00377
 60 H    -0.00241   -0.01339   -0.00639
 61 H     0.00465    0.00174    0.00060
 62 H     0.00147   -0.00757    0.00525
 63 H    -0.02856    0.02999    0.01623
 64 H    -0.00133   -0.00037    0.00216
 65 H     0.00314    0.00074    0.00250
 66 O     0.04441    0.02563    0.00829
 67 O    -0.01146   -0.00308    0.00494
 68 O    -0.00187    0.00433    0.01405
 69 O    -0.00732    0.00529    0.00927
 70 O     0.00512    0.00119    0.00173
 71 O    -0.00327   -0.00474    0.00087
 72 O    -0.00405    0.01490    0.00670
 73 O     0.00002   -0.00298   -0.00085

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        O       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H       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     1.162552    1.465463   14.198140    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.452231    3.679022   14.179399    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.758976    1.467146   14.202010    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028580    3.680321   14.197664    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.330261    4.380423   16.369822    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.058740    2.181503   16.356617    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735495    4.412039   16.260417    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.485434    2.174272   16.279698    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.739269    5.913950   14.190433    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023536    8.130761   14.187601    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304575    5.886417   14.216382    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587179    8.138366   14.178704    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.598996    6.628169   16.269855    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.308026    8.826956   16.289139    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029662    6.616487   16.303236    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308105    1.452840   14.194036    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.592370    3.684854   14.176934    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.193749    4.416547   16.245210    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.634645    2.159817   16.307130    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165790    5.914522   14.183004    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455769    8.133149   14.175504    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745404    8.855655   16.265538    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.455140    6.637657   16.290384    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172634    8.847560   16.251026    ( 0.0000,  0.0000,  0.0000)
  48 H      0.373717    1.852748   19.703990    ( 0.0000,  0.0000,  0.0000)
  49 H      6.681416    3.010699   17.358350    ( 0.0000,  0.0000,  0.0000)
  50 H      6.670489    2.555431   20.037707    ( 0.0000,  0.0000,  0.0000)
  51 H      3.005380    4.652989   19.659256    ( 0.0000,  0.0000,  0.0000)
  52 H      4.186862    4.535910   18.591235    ( 0.0000,  0.0000,  0.0000)
  53 H      0.737893    3.974652   19.674891    ( 0.0000,  0.0000,  0.0000)
  54 H      1.367769    4.894897   18.535464    ( 0.0000,  0.0000,  0.0000)
  55 H      4.737108    1.516851   20.273886    ( 0.0000,  0.0000,  0.0000)
  56 H      4.648931    3.096285   20.305134    ( 0.0000,  0.0000,  0.0000)
  57 H      0.372174    6.168541   19.672843    ( 0.0000,  0.0000,  0.0000)
  58 H      7.360674    7.070487   18.573975    ( 0.0000,  0.0000,  0.0000)
  59 H      6.103072    6.829375   20.128188    ( 0.0000,  0.0000,  0.0000)
  60 H      3.022175    9.005908   19.659054    ( 0.0000,  0.0000,  0.0000)
  61 H      4.194691    8.946531   18.579875    ( 0.0000,  0.0000,  0.0000)
  62 H      0.810704    8.462785   19.702721    ( 0.0000,  0.0000,  0.0000)
  63 H      1.361667    9.349094   18.535027    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659817    5.903995   20.079429    ( 0.0000,  0.0000,  0.0000)
  65 H      4.609619    7.627300   20.091322    ( 0.0000,  0.0000,  0.0000)
  66 O      7.587391    2.714347   19.610360    ( 0.0000,  0.0000,  0.0000)
  67 O      4.024982    4.611301   19.579681    ( 0.0000,  0.0000,  0.0000)
  68 O      1.365743    0.387563   19.540447    ( 0.0000,  0.0000,  0.0000)
  69 O      5.169208    2.325331   20.665469    ( 0.0000,  0.0000,  0.0000)
  70 O      7.502405    7.018275   19.571428    ( 0.0000,  0.0000,  0.0000)
  71 O      4.037820    8.907132   19.572506    ( 0.0000,  0.0000,  0.0000)
  72 O      1.321800    4.844312   19.538633    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109006    6.774069   20.469721    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:56:18  -6.05   +inf  -270.264633    3             
iter:   2  14:57:21  -6.55  -4.21  -270.264534    2             
iter:   3  14:58:25  -7.27  -4.35  -270.264532    2             
iter:   4  14:59:28  -7.69  -4.67  -270.264523    2             

Converged after 4 iterations.

Dipole moment: (41.161027, -3.906746, 0.058477) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.891299
Potential:     +456.609610
External:        +0.000000
XC:            -127.677672
Entropy (-ST):   -0.519153
Local:          +10.954415
--------------------------
Free energy:   -270.524099
Extrapolated:  -270.264523

Fermi level: -2.27695

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53563    0.23250
  0   296     -2.50339    0.22647
  0   297     -2.36074    0.17451
  0   298     -2.03666    0.02074

  1   295     -2.61101    0.24145
  1   296     -2.55806    0.23582
  1   297     -2.45470    0.21385
  1   298     -2.38122    0.18484



Forces in eV/Ang:
  0 Cu    0.00215   -0.00453    0.03684
  1 Cu   -0.00461   -0.00238    0.05131
  2 Cu    0.00288   -0.00167    0.04027
  3 Cu    0.00030   -0.00173    0.03097
  4 Cu    0.00978   -0.01561   -0.05395
  5 Cu    0.00765    0.00986    0.03431
  6 Cu   -0.01390   -0.03157   -0.04425
  7 Cu    0.00072   -0.01967   -0.06147
  8 Cu    0.00695   -0.00135    0.00200
  9 Cu    0.00750   -0.00392   -0.00502
 10 Cu    0.01511    0.00164    0.00613
 11 Cu    0.00013   -0.00232   -0.01173
 12 Cu   -0.00426    0.04093   -0.03434
 13 Cu    0.04153    0.01667    0.03117
 14 Cu    0.00144    0.00108   -0.00740
 15 Cu    0.01794   -0.00075   -0.00461
 16 Cu   -0.00233    0.00299    0.04943
 17 Cu    0.00819   -0.00116    0.04059
 18 Cu    0.00625    0.00515    0.03358
 19 Cu   -0.01031    0.00047    0.04108
 20 Cu   -0.00677   -0.06123   -0.01326
 21 Cu    0.01293   -0.00864   -0.03727
 22 Cu   -0.01778    0.01165   -0.07124
 23 Cu    0.00463   -0.00258   -0.00123
 24 Cu    0.00590   -0.00047   -0.00539
 25 Cu    0.00398   -0.00260   -0.00141
 26 Cu    0.00740   -0.00167   -0.00494
 27 Cu    0.01144   -0.00266   -0.00532
 28 Cu    0.01340   -0.00694   -0.00844
 29 Cu    0.00511    0.00255   -0.00552
 30 Cu   -0.00379    0.00112    0.04915
 31 Cu    0.00483   -0.00071    0.04222
 32 Cu    0.01367   -0.00048   -0.07834
 33 Cu    0.01488   -0.03147   -0.10211
 34 Cu    0.00724   -0.00187   -0.00080
 35 Cu    0.00734   -0.00335   -0.00013
 36 Cu    0.01882    0.00584   -0.01403
 37 Cu    0.03353   -0.00355    0.01465
 38 Cu   -0.00131    0.00328    0.04326
 39 Cu    0.00383    0.00610    0.05116
 40 Cu   -0.00185   -0.01383   -0.07560
 41 Cu    0.01625   -0.02394   -0.07863
 42 Cu    0.00983   -0.00602   -0.03968
 43 Cu    0.00494    0.00035   -0.00503
 44 Cu    0.00621   -0.00041   -0.00234
 45 Cu    0.01662    0.00528   -0.00560
 46 Cu    0.00996    0.00482   -0.00269
 47 Cu    0.01173   -0.00069   -0.00092
 48 H     0.03447    0.06876    0.08490
 49 H    -0.42210    0.08321   -0.25369
 50 H     0.03792    0.04669    0.03784
 51 H    -0.01086    0.02058    0.00186
 52 H    -0.00654    0.00020    0.00748
 53 H    -0.00163    0.00301    0.01720
 54 H    -0.01103    0.00577    0.00743
 55 H     0.00425    0.00680    0.00172
 56 H    -0.00901   -0.00047    0.00480
 57 H     0.00772   -0.00240    0.00026
 58 H     0.00124   -0.00281    0.00369
 59 H     0.00118   -0.00220    0.00342
 60 H    -0.00091   -0.01310   -0.00640
 61 H     0.00479    0.00175   -0.00160
 62 H     0.00104   -0.00694    0.00531
 63 H    -0.02867    0.03037    0.01820
 64 H    -0.00139   -0.00135    0.00195
 65 H     0.00237    0.00080    0.00198
 66 O     0.06610    0.00677    0.00678
 67 O    -0.01222   -0.00655    0.00581
 68 O     0.00010    0.00927    0.01281
 69 O    -0.01102    0.00339    0.00768
 70 O     0.00337    0.00124    0.00028
 71 O    -0.00746   -0.00580    0.00437
 72 O    -0.00472    0.01513    0.00499
 73 O    -0.00012   -0.00376   -0.00107

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H       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     1.162573    1.465493   14.198214    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.452284    3.679016   14.179381    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.759036    1.467161   14.202043    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028618    3.680305   14.197662    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.330260    4.380315   16.370016    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.058961    2.181544   16.356967    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735526    4.412055   16.260437    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.485448    2.174300   16.279711    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.739305    5.913963   14.190449    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023614    8.130757   14.187589    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304625    5.886374   14.216406    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587255    8.138357   14.178697    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.599064    6.628095   16.269869    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.308116    8.826932   16.289159    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029740    6.616491   16.303242    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308156    1.452851   14.194043    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.592416    3.684846   14.177059    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.193876    4.416619   16.245193    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.634704    2.159722   16.307327    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165856    5.914515   14.182991    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455815    8.133180   14.175521    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745477    8.855661   16.265528    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.455207    6.637682   16.290419    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172726    8.847532   16.251134    ( 0.0000,  0.0000,  0.0000)
  48 H      0.373439    1.853141   19.703814    ( 0.0000,  0.0000,  0.0000)
  49 H      6.680150    3.009274   17.358457    ( 0.0000,  0.0000,  0.0000)
  50 H      6.669983    2.555295   20.037162    ( 0.0000,  0.0000,  0.0000)
  51 H      3.005292    4.652517   19.659259    ( 0.0000,  0.0000,  0.0000)
  52 H      4.186747    4.534695   18.591330    ( 0.0000,  0.0000,  0.0000)
  53 H      0.737711    3.975094   19.674424    ( 0.0000,  0.0000,  0.0000)
  54 H      1.367832    4.895797   18.535427    ( 0.0000,  0.0000,  0.0000)
  55 H      4.737062    1.516454   20.274046    ( 0.0000,  0.0000,  0.0000)
  56 H      4.648760    3.095823   20.305400    ( 0.0000,  0.0000,  0.0000)
  57 H      0.372136    6.168753   19.672768    ( 0.0000,  0.0000,  0.0000)
  58 H      7.360646    7.070513   18.573769    ( 0.0000,  0.0000,  0.0000)
  59 H      6.103065    6.829271   20.127924    ( 0.0000,  0.0000,  0.0000)
  60 H      3.022008    9.005546   19.659009    ( 0.0000,  0.0000,  0.0000)
  61 H      4.194603    8.946708   18.579913    ( 0.0000,  0.0000,  0.0000)
  62 H      0.810556    8.462760   19.702662    ( 0.0000,  0.0000,  0.0000)
  63 H      1.361259    9.349488   18.535156    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659923    5.903664   20.079268    ( 0.0000,  0.0000,  0.0000)
  65 H      4.609503    7.626976   20.091102    ( 0.0000,  0.0000,  0.0000)
  66 O      7.586824    2.714428   19.609642    ( 0.0000,  0.0000,  0.0000)
  67 O      4.024827    4.610045   19.579757    ( 0.0000,  0.0000,  0.0000)
  68 O      1.365510    0.387697   19.540555    ( 0.0000,  0.0000,  0.0000)
  69 O      5.169116    2.324919   20.665716    ( 0.0000,  0.0000,  0.0000)
  70 O      7.502325    7.018452   19.571275    ( 0.0000,  0.0000,  0.0000)
  71 O      4.037676    8.906920   19.572518    ( 0.0000,  0.0000,  0.0000)
  72 O      1.321616    4.844702   19.538568    ( 0.0000,  0.0000,  0.0000)
  73 O      5.108945    6.773727   20.469417    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:02:27  -5.79   +inf  -270.264807    3             
iter:   2  15:03:31  -6.45  -4.12  -270.264826    2             
iter:   3  15:04:34  -7.07  -4.28  -270.264749    2             
iter:   4  15:05:38  -7.37  -4.54  -270.264771    2             
iter:   5  15:06:41  -7.43  -4.73  -270.264784    2             

Converged after 5 iterations.

Dipole moment: (41.173822, -3.880226, 0.058309) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.957246
Potential:     +456.664812
External:        +0.000000
XC:            -127.669098
Entropy (-ST):   -0.519161
Local:          +10.956328
--------------------------
Free energy:   -270.524365
Extrapolated:  -270.264784

Fermi level: -2.27736

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53609    0.23251
  0   296     -2.50379    0.22647
  0   297     -2.36116    0.17451
  0   298     -2.03708    0.02074

  1   295     -2.61146    0.24145
  1   296     -2.55852    0.23582
  1   297     -2.45507    0.21383
  1   298     -2.38161    0.18483



Forces in eV/Ang:
  0 Cu    0.00218   -0.00433    0.03582
  1 Cu   -0.00447   -0.00229    0.05023
  2 Cu    0.00272   -0.00157    0.03913
  3 Cu    0.00025   -0.00165    0.02980
  4 Cu    0.00995   -0.01574   -0.05424
  5 Cu    0.00775    0.01002    0.03432
  6 Cu   -0.01370   -0.03139   -0.04436
  7 Cu    0.00072   -0.01960   -0.06159
  8 Cu    0.00712   -0.00165    0.00240
  9 Cu    0.00787   -0.00373   -0.00435
 10 Cu    0.01553    0.00156    0.00727
 11 Cu    0.00014   -0.00197   -0.01103
 12 Cu   -0.00240    0.04121   -0.03335
 13 Cu    0.03966    0.01608    0.02992
 14 Cu    0.00168    0.00185   -0.00724
 15 Cu    0.01855   -0.00085   -0.00440
 16 Cu   -0.00218    0.00281    0.04833
 17 Cu    0.00822   -0.00124    0.03939
 18 Cu    0.00627    0.00495    0.03238
 19 Cu   -0.01015    0.00041    0.04000
 20 Cu   -0.00672   -0.06129   -0.01322
 21 Cu    0.01315   -0.00871   -0.03719
 22 Cu   -0.01794    0.01138   -0.07123
 23 Cu    0.00509   -0.00243   -0.00027
 24 Cu    0.00583   -0.00074   -0.00444
 25 Cu    0.00381   -0.00247   -0.00062
 26 Cu    0.00726   -0.00204   -0.00391
 27 Cu    0.01114   -0.00300   -0.00436
 28 Cu    0.01310   -0.00863   -0.00860
 29 Cu    0.00512    0.00238   -0.00476
 30 Cu   -0.00366    0.00130    0.04802
 31 Cu    0.00474   -0.00061    0.04114
 32 Cu    0.01367   -0.00039   -0.07861
 33 Cu    0.01463   -0.03142   -0.10232
 34 Cu    0.00689   -0.00214   -0.00059
 35 Cu    0.00703   -0.00297    0.00052
 36 Cu    0.01757    0.00567   -0.01263
 37 Cu    0.03526   -0.00195    0.01419
 38 Cu   -0.00149    0.00318    0.04203
 39 Cu    0.00364    0.00601    0.04998
 40 Cu   -0.00189   -0.01382   -0.07576
 41 Cu    0.01640   -0.02391   -0.07847
 42 Cu    0.00989   -0.00601   -0.03988
 43 Cu    0.00481    0.00058   -0.00423
 44 Cu    0.00649   -0.00062   -0.00151
 45 Cu    0.01689    0.00503   -0.00519
 46 Cu    0.01040    0.00493   -0.00193
 47 Cu    0.01209   -0.00150   -0.00049
 48 H     0.03527    0.06761    0.08547
 49 H    -0.42240    0.08559   -0.25558
 50 H     0.03968    0.04686    0.03958
 51 H    -0.01116    0.02059    0.00171
 52 H    -0.00665    0.00187    0.00687
 53 H    -0.00264    0.00151    0.01754
 54 H    -0.01111    0.00378    0.00725
 55 H     0.00475    0.00773    0.00254
 56 H    -0.00869   -0.00032    0.00487
 57 H     0.00747   -0.00279    0.00087
 58 H     0.00120   -0.00244    0.00510
 59 H     0.00154   -0.00271    0.00337
 60 H    -0.00070   -0.01190   -0.00621
 61 H     0.00476    0.00102   -0.00184
 62 H     0.00165   -0.00516    0.00508
 63 H    -0.02765    0.02970    0.01803
 64 H    -0.00193   -0.00272    0.00145
 65 H     0.00150    0.00151    0.00163
 66 O     0.07811    0.00324    0.01375
 67 O    -0.01092    0.00755    0.00545
 68 O     0.00382    0.00409    0.01167
 69 O    -0.00699    0.00141    0.00371
 70 O     0.00077    0.00259   -0.00274
 71 O    -0.01029   -0.00678    0.00688
 72 O     0.00052    0.01162    0.00453
 73 O     0.00166   -0.00227    0.00208

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H       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     1.162598    1.465528   14.198305    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.452346    3.679005   14.179369    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.759108    1.467180   14.202095    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028664    3.680286   14.197673    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.330280    4.380183   16.370256    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.059206    2.181592   16.357365    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735566    4.412077   16.260467    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.485470    2.174333   16.279730    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.739351    5.913977   14.190475    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023705    8.130757   14.187585    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304684    5.886322   14.216444    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587345    8.138352   14.178702    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.599139    6.628000   16.269893    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.308222    8.826892   16.289179    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029834    6.616490   16.303259    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308214    1.452863   14.194054    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.592467    3.684836   14.177216    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.194008    4.416693   16.245188    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.634793    2.159625   16.307540    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165929    5.914508   14.182980    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455866    8.133221   14.175547    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745562    8.855675   16.265516    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.455286    6.637709   16.290470    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172836    8.847498   16.251263    ( 0.0000,  0.0000,  0.0000)
  48 H      0.373016    1.853777   19.703613    ( 0.0000,  0.0000,  0.0000)
  49 H      6.678674    3.007588   17.358585    ( 0.0000,  0.0000,  0.0000)
  50 H      6.669305    2.555120   20.036575    ( 0.0000,  0.0000,  0.0000)
  51 H      3.005189    4.651933   19.659260    ( 0.0000,  0.0000,  0.0000)
  52 H      4.186604    4.533205   18.591439    ( 0.0000,  0.0000,  0.0000)
  53 H      0.737487    3.975621   19.673867    ( 0.0000,  0.0000,  0.0000)
  54 H      1.367898    4.896869   18.535383    ( 0.0000,  0.0000,  0.0000)
  55 H      4.737026    1.515995   20.274261    ( 0.0000,  0.0000,  0.0000)
  56 H      4.648577    3.095262   20.305715    ( 0.0000,  0.0000,  0.0000)
  57 H      0.372089    6.168989   19.672685    ( 0.0000,  0.0000,  0.0000)
  58 H      7.360606    7.070550   18.573552    ( 0.0000,  0.0000,  0.0000)
  59 H      6.103053    6.829126   20.127594    ( 0.0000,  0.0000,  0.0000)
  60 H      3.021833    9.005107   19.658948    ( 0.0000,  0.0000,  0.0000)
  61 H      4.194506    8.946908   18.579924    ( 0.0000,  0.0000,  0.0000)
  62 H      0.810364    8.462729   19.702593    ( 0.0000,  0.0000,  0.0000)
  63 H      1.360766    9.349959   18.535326    ( 0.0000,  0.0000,  0.0000)
  64 H      4.660047    5.903247   20.079068    ( 0.0000,  0.0000,  0.0000)
  65 H      4.609341    7.626596   20.090820    ( 0.0000,  0.0000,  0.0000)
  66 O      7.586439    2.714304   19.608802    ( 0.0000,  0.0000,  0.0000)
  67 O      4.024635    4.608533   19.579854    ( 0.0000,  0.0000,  0.0000)
  68 O      1.365257    0.387881   19.540668    ( 0.0000,  0.0000,  0.0000)
  69 O      5.169002    2.324394   20.665985    ( 0.0000,  0.0000,  0.0000)
  70 O      7.502187    7.018670   19.571068    ( 0.0000,  0.0000,  0.0000)
  71 O      4.037438    8.906619   19.572579    ( 0.0000,  0.0000,  0.0000)
  72 O      1.321425    4.845160   19.538472    ( 0.0000,  0.0000,  0.0000)
  73 O      5.108871    6.773308   20.469055    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:09:43  -5.68   +inf  -270.265145    2             
iter:   2  15:10:46  -6.44  -4.11  -270.265176    2             
iter:   3  15:11:50  -7.17  -4.22  -270.265078    2             
iter:   4  15:12:53  -6.72  -4.50  -270.265096    2             
iter:   5  15:13:57  -7.19  -4.68  -270.265096    2             
iter:   6  15:15:00  -7.59  -4.83  -270.265085    2             

Converged after 6 iterations.

Dipole moment: (41.177287, -3.843404, 0.058946) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -610.055880
Potential:     +456.752374
External:        +0.000000
XC:            -127.659344
Entropy (-ST):   -0.519185
Local:          +10.957358
--------------------------
Free energy:   -270.524677
Extrapolated:  -270.265085

Fermi level: -2.27736

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53620    0.23253
  0   296     -2.50378    0.22647
  0   297     -2.36115    0.17451
  0   298     -2.03706    0.02074

  1   295     -2.61147    0.24145
  1   296     -2.55855    0.23583
  1   297     -2.45496    0.21380
  1   298     -2.38156    0.18481



Forces in eV/Ang:
  0 Cu    0.00217   -0.00450    0.03438
  1 Cu   -0.00454   -0.00228    0.04875
  2 Cu    0.00273   -0.00179    0.03768
  3 Cu    0.00031   -0.00163    0.02831
  4 Cu    0.01000   -0.01604   -0.05467
  5 Cu    0.00784    0.01002    0.03431
  6 Cu   -0.01348   -0.03135   -0.04458
  7 Cu    0.00054   -0.01970   -0.06178
  8 Cu    0.00734   -0.00195    0.00228
  9 Cu    0.00821   -0.00431   -0.00446
 10 Cu    0.01604    0.00143    0.00803
 11 Cu    0.00001   -0.00244   -0.01114
 12 Cu    0.00016    0.04088   -0.03293
 13 Cu    0.03753    0.01533    0.02707
 14 Cu    0.00142    0.00236   -0.00807
 15 Cu    0.01944   -0.00131   -0.00616
 16 Cu   -0.00217    0.00298    0.04684
 17 Cu    0.00825   -0.00121    0.03787
 18 Cu    0.00622    0.00510    0.03081
 19 Cu   -0.01020    0.00043    0.03860
 20 Cu   -0.00674   -0.06126   -0.01365
 21 Cu    0.01314   -0.00851   -0.03784
 22 Cu   -0.01796    0.01130   -0.07180
 23 Cu    0.00541   -0.00205   -0.00049
 24 Cu    0.00565   -0.00019   -0.00426
 25 Cu    0.00373   -0.00237   -0.00061
 26 Cu    0.00719   -0.00168   -0.00390
 27 Cu    0.01092   -0.00337   -0.00469
 28 Cu    0.01231   -0.01063   -0.01093
 29 Cu    0.00499    0.00265   -0.00469
 30 Cu   -0.00366    0.00108    0.04654
 31 Cu    0.00474   -0.00058    0.03973
 32 Cu    0.01387   -0.00040   -0.07885
 33 Cu    0.01450   -0.03157   -0.10267
 34 Cu    0.00644   -0.00256   -0.00112
 35 Cu    0.00685   -0.00326    0.00050
 36 Cu    0.01628    0.00496   -0.01235
 37 Cu    0.03736    0.00044    0.01133
 38 Cu   -0.00143    0.00334    0.04048
 39 Cu    0.00365    0.00597    0.04856
 40 Cu   -0.00172   -0.01361   -0.07641
 41 Cu    0.01644   -0.02377   -0.07903
 42 Cu    0.01006   -0.00581   -0.04067
 43 Cu    0.00479    0.00103   -0.00460
 44 Cu    0.00679   -0.00024   -0.00163
 45 Cu    0.01711    0.00527   -0.00610
 46 Cu    0.01098    0.00541   -0.00175
 47 Cu    0.01299   -0.00213   -0.00233
 48 H     0.04686    0.04702    0.08866
 49 H    -0.42280    0.08836   -0.25794
 50 H     0.05059    0.04880    0.03712
 51 H    -0.01125    0.02086    0.00148
 52 H    -0.00683    0.00438    0.00677
 53 H    -0.00318   -0.00023    0.01776
 54 H    -0.01107    0.00141    0.00595
 55 H     0.00384    0.00584    0.00177
 56 H    -0.00885    0.00092    0.00442
 57 H     0.00649   -0.00209    0.00140
 58 H     0.00083   -0.00197    0.00448
 59 H     0.00196   -0.00324    0.00334
 60 H    -0.00427   -0.01034   -0.00587
 61 H     0.00420   -0.00013    0.00101
 62 H     0.00422   -0.00101    0.00453
 63 H    -0.02615    0.02857    0.01718
 64 H    -0.00267   -0.00426    0.00085
 65 H     0.00061    0.00184    0.00144
 66 O     0.05396    0.03049    0.02728
 67 O    -0.00765    0.02496    0.00618
 68 O     0.00648   -0.00689    0.01525
 69 O     0.00085    0.00266    0.00155
 70 O    -0.00010    0.00116   -0.00191
 71 O    -0.00606   -0.00708    0.00393
 72 O     0.00520    0.00702    0.00618
 73 O     0.00365    0.00133    0.00571

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H       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     1.162628    1.465564   14.198416    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.452423    3.678985   14.179365    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.759200    1.467205   14.202178    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028719    3.680260   14.197701    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.330356    4.380015   16.370563    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.059455    2.181641   16.357790    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735616    4.412110   16.260505    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.485506    2.174369   16.279738    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.739410    5.913998   14.190514    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023810    8.130768   14.187592    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304753    5.886260   14.216502    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587454    8.138355   14.178723    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.599218    6.627872   16.269927    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.308337    8.826809   16.289173    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029946    6.616485   16.303296    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308275    1.452875   14.194062    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.592520    3.684823   14.177412    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.194130    4.416761   16.245206    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.634939    2.159553   16.307742    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166011    5.914505   14.182970    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455924    8.133278   14.175584    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745662    8.855701   16.265493    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.455385    6.637743   16.290547    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172981    8.847450   16.251402    ( 0.0000,  0.0000,  0.0000)
  48 H      0.372528    1.854521   19.703424    ( 0.0000,  0.0000,  0.0000)
  49 H      6.676979    3.005580   17.358747    ( 0.0000,  0.0000,  0.0000)
  50 H      6.668515    2.554905   20.035914    ( 0.0000,  0.0000,  0.0000)
  51 H      3.005065    4.651203   19.659256    ( 0.0000,  0.0000,  0.0000)
  52 H      4.186423    4.531368   18.591567    ( 0.0000,  0.0000,  0.0000)
  53 H      0.737210    3.976242   19.673195    ( 0.0000,  0.0000,  0.0000)
  54 H      1.367966    4.898147   18.535315    ( 0.0000,  0.0000,  0.0000)
  55 H      4.736999    1.515440   20.274541    ( 0.0000,  0.0000,  0.0000)
  56 H      4.648391    3.094584   20.306082    ( 0.0000,  0.0000,  0.0000)
  57 H      0.372013    6.169260   19.672595    ( 0.0000,  0.0000,  0.0000)
  58 H      7.360541    7.070605   18.573315    ( 0.0000,  0.0000,  0.0000)
  59 H      6.103034    6.828920   20.127173    ( 0.0000,  0.0000,  0.0000)
  60 H      3.021610    9.004572   19.658864    ( 0.0000,  0.0000,  0.0000)
  61 H      4.194398    8.947123   18.579928    ( 0.0000,  0.0000,  0.0000)
  62 H      0.810137    8.462729   19.702505    ( 0.0000,  0.0000,  0.0000)
  63 H      1.360173    9.350520   18.535544    ( 0.0000,  0.0000,  0.0000)
  64 H      4.660186    5.902698   20.078812    ( 0.0000,  0.0000,  0.0000)
  65 H      4.609105    7.626147   20.090449    ( 0.0000,  0.0000,  0.0000)
  66 O      7.586058    2.714181   19.607948    ( 0.0000,  0.0000,  0.0000)
  67 O      4.024428    4.606850   19.579986    ( 0.0000,  0.0000,  0.0000)
  68 O      1.365004    0.388014   19.540825    ( 0.0000,  0.0000,  0.0000)
  69 O      5.168947    2.323717   20.666257    ( 0.0000,  0.0000,  0.0000)
  70 O      7.501959    7.018925   19.570796    ( 0.0000,  0.0000,  0.0000)
  71 O      4.037116    8.906186   19.572677    ( 0.0000,  0.0000,  0.0000)
  72 O      1.321278    4.845662   19.538352    ( 0.0000,  0.0000,  0.0000)
  73 O      5.108797    6.772823   20.468654    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:16:59  -5.45   +inf  -270.266161    2             
iter:   2  15:18:02  -5.66  -3.80  -270.265718    2             
iter:   3  15:19:06  -6.51  -3.88  -270.265426    2             
iter:   4  15:20:10  -6.05  -4.33  -270.265459    2             
iter:   5  15:21:13  -7.29  -4.62  -270.265409    2             
iter:   6  15:22:17  -6.77  -4.64  -270.265403    2             
iter:   7  15:23:20  -8.03  -4.93  -270.265401    2             

Converged after 7 iterations.

Dipole moment: (41.177518, -3.792868, 0.058514) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.873592
Potential:     +456.586716
External:        +0.000000
XC:            -127.676378
Entropy (-ST):   -0.519202
Local:          +10.957454
--------------------------
Free energy:   -270.525002
Extrapolated:  -270.265401

Fermi level: -2.27690

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53583    0.23254
  0   296     -2.50334    0.22647
  0   297     -2.36071    0.17452
  0   298     -2.03663    0.02074

  1   295     -2.61097    0.24145
  1   296     -2.55808    0.23583
  1   297     -2.45464    0.21384
  1   298     -2.38116    0.18484



Forces in eV/Ang:
  0 Cu    0.00235   -0.00430    0.03691
  1 Cu   -0.00451   -0.00224    0.05132
  2 Cu    0.00252   -0.00166    0.04028
  3 Cu    0.00036   -0.00145    0.03094
  4 Cu    0.00995   -0.01553   -0.05435
  5 Cu    0.00774    0.00999    0.03463
  6 Cu   -0.01325   -0.03085   -0.04408
  7 Cu    0.00070   -0.01985   -0.06170
  8 Cu    0.00678   -0.00227    0.00177
  9 Cu    0.00858   -0.00309   -0.00471
 10 Cu    0.01679    0.00198    0.00835
 11 Cu   -0.00045   -0.00233   -0.01077
 12 Cu   -0.00022    0.03933   -0.03230
 13 Cu    0.03810    0.01460    0.02845
 14 Cu    0.00170    0.00170   -0.00804
 15 Cu    0.02063   -0.00132   -0.00513
 16 Cu   -0.00215    0.00284    0.04965
 17 Cu    0.00819   -0.00124    0.04083
 18 Cu    0.00627    0.00491    0.03386
 19 Cu   -0.01008    0.00038    0.04150
 20 Cu   -0.00650   -0.06171   -0.01284
 21 Cu    0.01303   -0.00835   -0.03693
 22 Cu   -0.01779    0.01133   -0.07062
 23 Cu    0.00476   -0.00236   -0.00116
 24 Cu    0.00597   -0.00072   -0.00422
 25 Cu    0.00369   -0.00194   -0.00143
 26 Cu    0.00720   -0.00219   -0.00367
 27 Cu    0.01165   -0.00212   -0.00536
 28 Cu    0.01264   -0.00906   -0.00982
 29 Cu    0.00453    0.00301   -0.00463
 30 Cu   -0.00363    0.00118    0.04924
 31 Cu    0.00468   -0.00053    0.04226
 32 Cu    0.01395   -0.00060   -0.07847
 33 Cu    0.01446   -0.03103   -0.10184
 34 Cu    0.00642   -0.00250    0.00017
 35 Cu    0.00701   -0.00317   -0.00024
 36 Cu    0.01712    0.00470   -0.01245
 37 Cu    0.03643   -0.00068    0.01174
 38 Cu   -0.00151    0.00322    0.04338
 39 Cu    0.00358    0.00585    0.05164
 40 Cu   -0.00166   -0.01409   -0.07540
 41 Cu    0.01638   -0.02432   -0.07814
 42 Cu    0.01015   -0.00572   -0.03951
 43 Cu    0.00538    0.00137   -0.00531
 44 Cu    0.00624   -0.00162   -0.00207
 45 Cu    0.01842    0.00598   -0.00446
 46 Cu    0.01081    0.00519   -0.00245
 47 Cu    0.01155   -0.00218   -0.00206
 48 H     0.06062    0.02236    0.09174
 49 H    -0.42449    0.08912   -0.26025
 50 H     0.06317    0.05042    0.03246
 51 H    -0.01167    0.02006    0.00150
 52 H    -0.00707    0.00450    0.00740
 53 H    -0.00306   -0.00137    0.01765
 54 H    -0.01102   -0.00010    0.00518
 55 H     0.00194    0.00176    0.00024
 56 H    -0.00883    0.00075    0.00461
 57 H     0.00488   -0.00019    0.00168
 58 H     0.00007   -0.00122    0.00166
 59 H     0.00162   -0.00357    0.00327
 60 H    -0.00897   -0.00910   -0.00537
 61 H     0.00341   -0.00096    0.00631
 62 H     0.00515    0.00145    0.00439
 63 H    -0.02548    0.02839    0.01647
 64 H    -0.00212   -0.00351    0.00142
 65 H     0.00040    0.00096    0.00166
 66 O     0.02474    0.05715    0.03462
 67 O    -0.00588    0.02838    0.00493
 68 O     0.00658   -0.01105    0.01577
 69 O     0.00499    0.00764    0.00103
 70 O     0.00155   -0.00188    0.00228
 71 O     0.00084   -0.00721   -0.00313
 72 O     0.00604    0.00553    0.00741
 73 O     0.00321    0.00264    0.00599

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
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 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H       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     1.162656    1.465598   14.198543    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.452521    3.678967   14.179368    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.759320    1.467240   14.202299    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028778    3.680227   14.197752    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.330488    4.379785   16.370948    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.059708    2.181682   16.358253    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735679    4.412149   16.260552    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.485573    2.174407   16.279748    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.739476    5.914022   14.190560    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023934    8.130787   14.187613    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304832    5.886194   14.216571    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587581    8.138365   14.178766    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.599310    6.627724   16.269965    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.308465    8.826700   16.289155    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.030072    6.616482   16.303354    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308338    1.452886   14.194084    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.592576    3.684808   14.177641    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.194247    4.416819   16.245252    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.635134    2.159499   16.307928    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166107    5.914510   14.182952    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455985    8.133336   14.175627    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745793    8.855752   16.265477    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.455504    6.637783   16.290644    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173145    8.847386   16.251556    ( 0.0000,  0.0000,  0.0000)
  48 H      0.372148    1.855085   19.703314    ( 0.0000,  0.0000,  0.0000)
  49 H      6.675087    3.003242   17.358937    ( 0.0000,  0.0000,  0.0000)
  50 H      6.667767    2.554663   20.035131    ( 0.0000,  0.0000,  0.0000)
  51 H      3.004917    4.650307   19.659249    ( 0.0000,  0.0000,  0.0000)
  52 H      4.186199    4.529152   18.591724    ( 0.0000,  0.0000,  0.0000)
  53 H      0.736891    3.976945   19.672402    ( 0.0000,  0.0000,  0.0000)
  54 H      1.368032    4.899628   18.535209    ( 0.0000,  0.0000,  0.0000)
  55 H      4.736970    1.514734   20.274868    ( 0.0000,  0.0000,  0.0000)
  56 H      4.648219    3.093782   20.306493    ( 0.0000,  0.0000,  0.0000)
  57 H      0.371885    6.169587   19.672500    ( 0.0000,  0.0000,  0.0000)
  58 H      7.360435    7.070688   18.573026    ( 0.0000,  0.0000,  0.0000)
  59 H      6.102999    6.828637   20.126650    ( 0.0000,  0.0000,  0.0000)
  60 H      3.021278    9.003939   19.658758    ( 0.0000,  0.0000,  0.0000)
  61 H      4.194271    8.947336   18.579987    ( 0.0000,  0.0000,  0.0000)
  62 H      0.809886    8.462791   19.702397    ( 0.0000,  0.0000,  0.0000)
  63 H      1.359477    9.351174   18.535805    ( 0.0000,  0.0000,  0.0000)
  64 H      4.660344    5.902009   20.078498    ( 0.0000,  0.0000,  0.0000)
  65 H      4.608781    7.625614   20.089982    ( 0.0000,  0.0000,  0.0000)
  66 O      7.585353    2.714371   19.607183    ( 0.0000,  0.0000,  0.0000)
  67 O      4.024227    4.605021   19.580144    ( 0.0000,  0.0000,  0.0000)
  68 O      1.364758    0.388030   19.541040    ( 0.0000,  0.0000,  0.0000)
  69 O      5.169020    2.322923   20.666518    ( 0.0000,  0.0000,  0.0000)
  70 O      7.501645    7.019180   19.570504    ( 0.0000,  0.0000,  0.0000)
  71 O      4.036782    8.905601   19.572734    ( 0.0000,  0.0000,  0.0000)
  72 O      1.321197    4.846193   19.538219    ( 0.0000,  0.0000,  0.0000)
  73 O      5.108716    6.772284   20.468211    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:26:20  -5.46   +inf  -270.265882    2             
iter:   2  15:27:23  -6.66  -4.13  -270.265835    2             
iter:   3  15:28:27  -6.93  -4.31  -270.265778    2             
iter:   4  15:29:31  -6.64  -4.34  -270.265782    2             
iter:   5  15:30:34  -6.87  -4.55  -270.265756    2             
iter:   6  15:31:38  -7.27  -4.81  -270.265749    2             
iter:   7  15:32:42  -7.01  -4.83  -270.265757    2             
iter:   8  15:33:45  -8.12  -4.97  -270.265755    2             

Converged after 8 iterations.

Dipole moment: (41.187133, -3.730314, 0.058773) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.835662
Potential:     +456.547916
External:        +0.000000
XC:            -127.675172
Entropy (-ST):   -0.519218
Local:          +10.956772
--------------------------
Free energy:   -270.525364
Extrapolated:  -270.265755

Fermi level: -2.27726

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53627    0.23256
  0   296     -2.50366    0.22646
  0   297     -2.36107    0.17452
  0   298     -2.03702    0.02075

  1   295     -2.61139    0.24145
  1   296     -2.55848    0.23583
  1   297     -2.45491    0.21382
  1   298     -2.38149    0.18483



Forces in eV/Ang:
  0 Cu    0.00220   -0.00479    0.03506
  1 Cu   -0.00463   -0.00204    0.04943
  2 Cu    0.00268   -0.00217    0.03833
  3 Cu    0.00040   -0.00132    0.02898
  4 Cu    0.01017   -0.01617   -0.05456
  5 Cu    0.00806    0.01018    0.03520
  6 Cu   -0.01312   -0.03094   -0.04375
  7 Cu    0.00035   -0.01978   -0.06140
  8 Cu    0.00743   -0.00266    0.00154
  9 Cu    0.00829   -0.00380   -0.00496
 10 Cu    0.01642    0.00130    0.00792
 11 Cu    0.00030   -0.00202   -0.01058
 12 Cu   -0.00008    0.03914   -0.03239
 13 Cu    0.03845    0.01449    0.02800
 14 Cu    0.00288    0.00156   -0.00839
 15 Cu    0.02019   -0.00194   -0.00456
 16 Cu   -0.00220    0.00325    0.04746
 17 Cu    0.00835   -0.00138    0.03841
 18 Cu    0.00619    0.00533    0.03142
 19 Cu   -0.01028    0.00022    0.03926
 20 Cu   -0.00660   -0.06150   -0.01336
 21 Cu    0.01317   -0.00838   -0.03755
 22 Cu   -0.01795    0.01100   -0.07127
 23 Cu    0.00560   -0.00196   -0.00088
 24 Cu    0.00533   -0.00047   -0.00435
 25 Cu    0.00330   -0.00235   -0.00081
 26 Cu    0.00684   -0.00174   -0.00368
 27 Cu    0.01057   -0.00267   -0.00513
 28 Cu    0.01286   -0.00912   -0.00980
 29 Cu    0.00536    0.00231   -0.00523
 30 Cu   -0.00364    0.00078    0.04718
 31 Cu    0.00474   -0.00038    0.04040
 32 Cu    0.01412   -0.00052   -0.07830
 33 Cu    0.01430   -0.03132   -0.10184
 34 Cu    0.00634   -0.00274   -0.00046
 35 Cu    0.00632   -0.00322   -0.00045
 36 Cu    0.01614    0.00434   -0.01248
 37 Cu    0.03695   -0.00117    0.01269
 38 Cu   -0.00138    0.00365    0.04099
 39 Cu    0.00362    0.00573    0.04916
 40 Cu   -0.00146   -0.01364   -0.07637
 41 Cu    0.01652   -0.02383   -0.07865
 42 Cu    0.01036   -0.00562   -0.04079
 43 Cu    0.00492    0.00133   -0.00502
 44 Cu    0.00698   -0.00069   -0.00204
 45 Cu    0.01791    0.00587   -0.00543
 46 Cu    0.01095    0.00551   -0.00302
 47 Cu    0.01177   -0.00151   -0.00249
 48 H     0.06208    0.01937    0.09219
 49 H    -0.42627    0.09145   -0.26242
 50 H     0.06555    0.05103    0.03265
 51 H    -0.01182    0.01901    0.00184
 52 H    -0.00700    0.00411    0.00830
 53 H    -0.00290   -0.00175    0.01788
 54 H    -0.01100   -0.00152    0.00567
 55 H     0.00118   -0.00039    0.00018
 56 H    -0.00815   -0.00056    0.00567
 57 H     0.00353    0.00127    0.00202
 58 H    -0.00061   -0.00074   -0.00026
 59 H     0.00078   -0.00356    0.00350
 60 H    -0.01010   -0.00840   -0.00496
 61 H     0.00305   -0.00182    0.00863
 62 H     0.00291   -0.00052    0.00538
 63 H    -0.02491    0.02843    0.01628
 64 H    -0.00075   -0.00088    0.00300
 65 H     0.00090   -0.00060    0.00227
 66 O     0.02228    0.05911    0.03654
 67 O    -0.00588    0.02621    0.00307
 68 O     0.00707   -0.00649    0.01416
 69 O     0.00343    0.01079    0.00040
 70 O     0.00329   -0.00401    0.00561
 71 O     0.00315   -0.00658   -0.00548
 72 O     0.00600    0.00503    0.00755
 73 O     0.00134    0.00182    0.00462

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Ou    Cu    Cu|  
 |   H|    H       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     1.162693    1.465624   14.198684    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.452636    3.678944   14.179378    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.759466    1.467279   14.202458    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028850    3.680193   14.197833    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.330689    4.379484   16.371422    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.059964    2.181711   16.358743    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735774    4.412193   16.260608    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.485668    2.174439   16.279769    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.739561    5.914058   14.190618    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.024068    8.130819   14.187649    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304916    5.886121   14.216662    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587725    8.138388   14.178836    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.599400    6.627549   16.270011    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.308608    8.826562   16.289122    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.030222    6.616473   16.303432    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308400    1.452892   14.194110    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.592625    3.684792   14.177901    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.194338    4.416856   16.245334    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.635387    2.159458   16.308103    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166213    5.914523   14.182930    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456056    8.133408   14.175680    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745951    8.855829   16.265459    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.455644    6.637832   16.290760    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173332    8.847316   16.251723    ( 0.0000,  0.0000,  0.0000)
  48 H      0.371945    1.855381   19.703340    ( 0.0000,  0.0000,  0.0000)
  49 H      6.673025    3.000583   17.359153    ( 0.0000,  0.0000,  0.0000)
  50 H      6.667129    2.554395   20.034231    ( 0.0000,  0.0000,  0.0000)
  51 H      3.004738    4.649210   19.659243    ( 0.0000,  0.0000,  0.0000)
  52 H      4.185928    4.526495   18.591928    ( 0.0000,  0.0000,  0.0000)
  53 H      0.736541    3.977731   19.671486    ( 0.0000,  0.0000,  0.0000)
  54 H      1.368092    4.901313   18.535066    ( 0.0000,  0.0000,  0.0000)
  55 H      4.736937    1.513824   20.275238    ( 0.0000,  0.0000,  0.0000)
  56 H      4.648104    3.092819   20.306949    ( 0.0000,  0.0000,  0.0000)
  57 H      0.371671    6.169991   19.672402    ( 0.0000,  0.0000,  0.0000)
  58 H      7.360265    7.070807   18.572650    ( 0.0000,  0.0000,  0.0000)
  59 H      6.102929    6.828262   20.126010    ( 0.0000,  0.0000,  0.0000)
  60 H      3.020801    9.003191   19.658627    ( 0.0000,  0.0000,  0.0000)
  61 H      4.194125    8.947524   18.580148    ( 0.0000,  0.0000,  0.0000)
  62 H      0.809576    8.462892   19.702282    ( 0.0000,  0.0000,  0.0000)
  63 H      1.358668    9.351931   18.536116    ( 0.0000,  0.0000,  0.0000)
  64 H      4.660537    5.901198   20.078143    ( 0.0000,  0.0000,  0.0000)
  65 H      4.608358    7.624965   20.089411    ( 0.0000,  0.0000,  0.0000)
  66 O      7.584250    2.714955   19.606569    ( 0.0000,  0.0000,  0.0000)
  67 O      4.024038    4.602994   19.580308    ( 0.0000,  0.0000,  0.0000)
  68 O      1.364534    0.387962   19.541303    ( 0.0000,  0.0000,  0.0000)
  69 O      5.169234    2.322046   20.666747    ( 0.0000,  0.0000,  0.0000)
  70 O      7.501253    7.019394   19.570236    ( 0.0000,  0.0000,  0.0000)
  71 O      4.036467    8.904844   19.572707    ( 0.0000,  0.0000,  0.0000)
  72 O      1.321203    4.846751   19.538069    ( 0.0000,  0.0000,  0.0000)
  73 O      5.108592    6.771673   20.467704    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:35:48  -5.19   +inf  -270.267003    2             
iter:   2  15:36:52  -5.76  -3.84  -270.266486    2             
iter:   3  15:37:55  -6.48  -3.90  -270.266240    2             
iter:   4  15:38:59  -5.78  -4.34  -270.266223    2             
iter:   5  15:40:03  -7.14  -4.54  -270.266161    2             
iter:   6  15:41:06  -6.83  -4.64  -270.266150    2             
iter:   7  15:42:10  -7.34  -4.87  -270.266152    2             
iter:   8  15:43:14  -8.18  -4.98  -270.266153    2             

Converged after 8 iterations.

Dipole moment: (41.209240, -3.652035, 0.057802) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.866608
Potential:     +456.568648
External:        +0.000000
XC:            -127.664634
Entropy (-ST):   -0.519228
Local:          +10.956054
--------------------------
Free energy:   -270.525767
Extrapolated:  -270.266153

Fermi level: -2.27738

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53647    0.23257
  0   296     -2.50382    0.22647
  0   297     -2.36118    0.17451
  0   298     -2.03719    0.02076

  1   295     -2.61147    0.24145
  1   296     -2.55858    0.23583
  1   297     -2.45515    0.21385
  1   298     -2.38167    0.18485



Forces in eV/Ang:
  0 Cu    0.00248   -0.00424    0.03719
  1 Cu   -0.00457   -0.00226    0.05160
  2 Cu    0.00239   -0.00169    0.04056
  3 Cu    0.00048   -0.00137    0.03123
  4 Cu    0.01007   -0.01574   -0.05414
  5 Cu    0.00795    0.01029    0.03540
  6 Cu   -0.01282   -0.03045   -0.04323
  7 Cu    0.00052   -0.01991   -0.06158
  8 Cu    0.00686   -0.00275    0.00027
  9 Cu    0.00850   -0.00199   -0.00519
 10 Cu    0.01697    0.00205    0.00731
 11 Cu   -0.00040   -0.00156   -0.01049
 12 Cu   -0.00092    0.03844   -0.03217
 13 Cu    0.03949    0.01424    0.02956
 14 Cu    0.00260    0.00145   -0.00824
 15 Cu    0.02093   -0.00147   -0.00285
 16 Cu   -0.00218    0.00280    0.04999
 17 Cu    0.00819   -0.00114    0.04114
 18 Cu    0.00627    0.00479    0.03426
 19 Cu   -0.01008    0.00043    0.04191
 20 Cu   -0.00626   -0.06187   -0.01224
 21 Cu    0.01307   -0.00827   -0.03623
 22 Cu   -0.01775    0.01096   -0.06960
 23 Cu    0.00459   -0.00250   -0.00155
 24 Cu    0.00567   -0.00153   -0.00466
 25 Cu    0.00331   -0.00186   -0.00182
 26 Cu    0.00682   -0.00278   -0.00401
 27 Cu    0.01183   -0.00145   -0.00542
 28 Cu    0.01372   -0.00769   -0.00837
 29 Cu    0.00455    0.00222   -0.00527
 30 Cu   -0.00364    0.00115    0.04950
 31 Cu    0.00461   -0.00055    0.04256
 32 Cu    0.01421   -0.00070   -0.07809
 33 Cu    0.01427   -0.03083   -0.10083
 34 Cu    0.00652   -0.00258    0.00029
 35 Cu    0.00685   -0.00285   -0.00177
 36 Cu    0.01811    0.00461   -0.01231
 37 Cu    0.03619   -0.00263    0.01394
 38 Cu   -0.00150    0.00322    0.04364
 39 Cu    0.00357    0.00584    0.05205
 40 Cu   -0.00146   -0.01401   -0.07508
 41 Cu    0.01651   -0.02431   -0.07753
 42 Cu    0.01046   -0.00562   -0.03914
 43 Cu    0.00569    0.00147   -0.00551
 44 Cu    0.00628   -0.00268   -0.00281
 45 Cu    0.01885    0.00588   -0.00413
 46 Cu    0.01058    0.00470   -0.00370
 47 Cu    0.01001   -0.00177   -0.00139
 48 H     0.04704    0.04543    0.08923
 49 H    -0.42832    0.09190   -0.26484
 50 H     0.05394    0.05065    0.03968
 51 H    -0.01035    0.01818    0.00210
 52 H    -0.00678    0.00365    0.00877
 53 H    -0.00324   -0.00170    0.01878
 54 H    -0.01051   -0.00287    0.00700
 55 H     0.00296    0.00201    0.00251
 56 H    -0.00804   -0.00094    0.00644
 57 H     0.00366    0.00067    0.00275
 58 H    -0.00064   -0.00051    0.00140
 59 H    -0.00045   -0.00329    0.00412
 60 H    -0.00583   -0.00831   -0.00509
 61 H     0.00386   -0.00234    0.00457
 62 H    -0.00077   -0.00482    0.00698
 63 H    -0.02427    0.02832    0.01611
 64 H     0.00004    0.00145    0.00445
 65 H     0.00156   -0.00221    0.00270
 66 O     0.05434    0.03318    0.03487
 67 O    -0.00731    0.02825    0.00186
 68 O     0.00902    0.00182    0.01213
 69 O    -0.00166    0.00679   -0.00099
 70 O     0.00343   -0.00299    0.00433
 71 O    -0.00199   -0.00448   -0.00096
 72 O     0.00628    0.00309    0.00566
 73 O    -0.00042    0.00023    0.00344

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Ou    Cu    Cu|  
 |   H|    H       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     1.162728    1.465637   14.198817    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.452774    3.678948   14.179394    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.759650    1.467335   14.202647    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028926    3.680166   14.197954    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.330959    4.379079   16.372007    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.060232    2.181721   16.359280    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735901    4.412240   16.260679    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.485807    2.174471   16.279837    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.739648    5.914098   14.190680    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.024220    8.130848   14.187697    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305002    5.886051   14.216761    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587889    8.138411   14.178936    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.599506    6.627368   16.270060    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.308785    8.826421   16.289101    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.030384    6.616456   16.303535    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308462    1.452896   14.194155    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.592670    3.684783   14.178169    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.194426    4.416869   16.245467    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.635691    2.159412   16.308275    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166342    5.914550   14.182895    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456125    8.133460   14.175731    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.746155    8.855943   16.265462    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.455801    6.637877   16.290886    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173512    8.847234   16.251928    ( 0.0000,  0.0000,  0.0000)
  48 H      0.371729    1.855801   19.703541    ( 0.0000,  0.0000,  0.0000)
  49 H      6.670838    2.997577   17.359385    ( 0.0000,  0.0000,  0.0000)
  50 H      6.666458    2.554083   20.033343    ( 0.0000,  0.0000,  0.0000)
  51 H      3.004553    4.647853   19.659246    ( 0.0000,  0.0000,  0.0000)
  52 H      4.185604    4.523285   18.592200    ( 0.0000,  0.0000,  0.0000)
  53 H      0.736174    3.978607   19.670451    ( 0.0000,  0.0000,  0.0000)
  54 H      1.368147    4.903212   18.534896    ( 0.0000,  0.0000,  0.0000)
  55 H      4.736945    1.512694   20.275679    ( 0.0000,  0.0000,  0.0000)
  56 H      4.648111    3.091646   20.307450    ( 0.0000,  0.0000,  0.0000)
  57 H      0.371344    6.170471   19.672312    ( 0.0000,  0.0000,  0.0000)
  58 H      7.360001    7.070971   18.572198    ( 0.0000,  0.0000,  0.0000)
  59 H      6.102782    6.827768   20.125233    ( 0.0000,  0.0000,  0.0000)
  60 H      3.020218    9.002287   19.658454    ( 0.0000,  0.0000,  0.0000)
  61 H      4.193981    8.947658   18.580368    ( 0.0000,  0.0000,  0.0000)
  62 H      0.809126    8.462952   19.702192    ( 0.0000,  0.0000,  0.0000)
  63 H      1.357730    9.352807   18.536489    ( 0.0000,  0.0000,  0.0000)
  64 H      4.660783    5.900276   20.077766    ( 0.0000,  0.0000,  0.0000)
  65 H      4.607816    7.624145   20.088715    ( 0.0000,  0.0000,  0.0000)
  66 O      7.583263    2.715554   19.606141    ( 0.0000,  0.0000,  0.0000)
  67 O      4.023846    4.600759   19.580460    ( 0.0000,  0.0000,  0.0000)
  68 O      1.364381    0.387925   19.541591    ( 0.0000,  0.0000,  0.0000)
  69 O      5.169554    2.321011   20.666897    ( 0.0000,  0.0000,  0.0000)
  70 O      7.500763    7.019565   19.569982    ( 0.0000,  0.0000,  0.0000)
  71 O      4.036086    8.903912   19.572654    ( 0.0000,  0.0000,  0.0000)
  72 O      1.321333    4.847303   19.537864    ( 0.0000,  0.0000,  0.0000)
  73 O      5.108374    6.770948   20.467095    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:45:18  -5.24   +inf  -270.266758    3             
iter:   2  15:46:21  -6.34  -3.99  -270.266667    3             
iter:   3  15:47:25  -6.76  -4.17  -270.266578    2             
iter:   4  15:48:28  -6.54  -4.23  -270.266577    2             
iter:   5  15:49:32  -6.57  -4.43  -270.266538    2             
iter:   6  15:50:36  -7.11  -4.70  -270.266528    2             
iter:   7  15:51:39  -6.78  -4.77  -270.266541    2             
iter:   8  15:52:43  -8.04  -4.89  -270.266538    2             

Converged after 8 iterations.

Dipole moment: (41.222919, -3.556042, 0.058041) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.939413
Potential:     +456.626424
External:        +0.000000
XC:            -127.650920
Entropy (-ST):   -0.519252
Local:          +10.956997
--------------------------
Free energy:   -270.526163
Extrapolated:  -270.266538

Fermi level: -2.27788

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53707    0.23258
  0   296     -2.50432    0.22647
  0   297     -2.36168    0.17451
  0   298     -2.03772    0.02076

  1   295     -2.61206    0.24146
  1   296     -2.55915    0.23584
  1   297     -2.45553    0.21381
  1   298     -2.38213    0.18483



Forces in eV/Ang:
  0 Cu    0.00221   -0.00498    0.03488
  1 Cu   -0.00465   -0.00184    0.04932
  2 Cu    0.00255   -0.00248    0.03814
  3 Cu    0.00042   -0.00104    0.02880
  4 Cu    0.01039   -0.01647   -0.05398
  5 Cu    0.00833    0.01053    0.03645
  6 Cu   -0.01265   -0.03050   -0.04246
  7 Cu    0.00016   -0.01978   -0.06071
  8 Cu    0.00806   -0.00282    0.00047
  9 Cu    0.00789   -0.00363   -0.00488
 10 Cu    0.01620    0.00112    0.00717
 11 Cu    0.00057   -0.00172   -0.01040
 12 Cu   -0.00078    0.03931   -0.03278
 13 Cu    0.03923    0.01410    0.02771
 14 Cu    0.00337    0.00134   -0.00882
 15 Cu    0.02053   -0.00218   -0.00377
 16 Cu   -0.00214    0.00344    0.04731
 17 Cu    0.00848   -0.00145    0.03818
 18 Cu    0.00608    0.00546    0.03123
 19 Cu   -0.01029    0.00007    0.03914
 20 Cu   -0.00626   -0.06161   -0.01260
 21 Cu    0.01331   -0.00839   -0.03694
 22 Cu   -0.01793    0.01056   -0.07044
 23 Cu    0.00567   -0.00197   -0.00099
 24 Cu    0.00479   -0.00073   -0.00452
 25 Cu    0.00301   -0.00251   -0.00084
 26 Cu    0.00623   -0.00204   -0.00439
 27 Cu    0.01048   -0.00258   -0.00455
 28 Cu    0.01315   -0.00855   -0.00932
 29 Cu    0.00542    0.00152   -0.00565
 30 Cu   -0.00351    0.00053    0.04705
 31 Cu    0.00474   -0.00020    0.04031
 32 Cu    0.01437   -0.00062   -0.07758
 33 Cu    0.01400   -0.03111   -0.10059
 34 Cu    0.00632   -0.00280   -0.00069
 35 Cu    0.00632   -0.00319   -0.00168
 36 Cu    0.01741    0.00421   -0.01293
 37 Cu    0.03743   -0.00265    0.01287
 38 Cu   -0.00135    0.00388    0.04071
 39 Cu    0.00349    0.00550    0.04907
 40 Cu   -0.00132   -0.01348   -0.07626
 41 Cu    0.01665   -0.02373   -0.07808
 42 Cu    0.01064   -0.00552   -0.04078
 43 Cu    0.00488    0.00108   -0.00479
 44 Cu    0.00744   -0.00082   -0.00228
 45 Cu    0.01774    0.00536   -0.00588
 46 Cu    0.01101    0.00523   -0.00384
 47 Cu    0.01153   -0.00116   -0.00238
 48 H     0.03539    0.06649    0.08672
 49 H    -0.43044    0.09499   -0.26711
 50 H     0.04378    0.05085    0.04617
 51 H    -0.00899    0.01758    0.00221
 52 H    -0.00583    0.00337    0.00720
 53 H    -0.00320   -0.00150    0.01980
 54 H    -0.00997   -0.00431    0.00759
 55 H     0.00493    0.00508    0.00483
 56 H    -0.01016    0.00171    0.00562
 57 H     0.00549   -0.00214    0.00348
 58 H    -0.00007   -0.00084    0.00598
 59 H    -0.00217   -0.00271    0.00518
 60 H    -0.00063   -0.00840   -0.00571
 61 H     0.00469   -0.00314   -0.00196
 62 H    -0.00059   -0.00415    0.00744
 63 H    -0.02318    0.02796    0.01499
 64 H    -0.00033    0.00264    0.00499
 65 H     0.00179   -0.00307    0.00262
 66 O     0.08007    0.01149    0.03185
 67 O    -0.00883    0.02638    0.00278
 68 O     0.00671    0.00303    0.01235
 69 O    -0.00430    0.00014   -0.00134
 70 O     0.00193    0.00097   -0.00002
 71 O    -0.00772   -0.00260    0.00650
 72 O     0.00422    0.00243    0.00471
 73 O     0.00015   -0.00103    0.00285

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       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    H       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     1.162784    1.465635   14.198939    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.452920    3.678949   14.179425    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.759851    1.467390   14.202860    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029019    3.680147   14.198114    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.331294    4.378592   16.372677    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.060496    2.181707   16.359809    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736072    4.412290   16.260756    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.485980    2.174488   16.279935    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.739753    5.914152   14.190757    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.024369    8.130888   14.187760    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305084    5.885978   14.216882    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588058    8.138450   14.179057    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.599603    6.627165   16.270128    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.308979    8.826267   16.289077    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.030570    6.616422   16.303655    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308518    1.452894   14.194196    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.592703    3.684776   14.178436    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.194491    4.416848   16.245641    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.636058    2.159361   16.308416    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166478    5.914583   14.182864    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456212    8.133525   14.175792    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.746382    8.856080   16.265456    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.455977    6.637927   16.291020    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173709    8.847156   16.252149    ( 0.0000,  0.0000,  0.0000)
  48 H      0.371326    1.856721   19.703924    ( 0.0000,  0.0000,  0.0000)
  49 H      6.668625    2.994361   17.359615    ( 0.0000,  0.0000,  0.0000)
  50 H      6.665609    2.553733   20.032623    ( 0.0000,  0.0000,  0.0000)
  51 H      3.004395    4.646243   19.659261    ( 0.0000,  0.0000,  0.0000)
  52 H      4.185255    4.519557   18.592511    ( 0.0000,  0.0000,  0.0000)
  53 H      0.735818    3.979560   19.669342    ( 0.0000,  0.0000,  0.0000)
  54 H      1.368201    4.905267   18.534707    ( 0.0000,  0.0000,  0.0000)
  55 H      4.737049    1.511414   20.276203    ( 0.0000,  0.0000,  0.0000)
  56 H      4.648244    3.090329   20.307942    ( 0.0000,  0.0000,  0.0000)
  57 H      0.370936    6.170962   19.672242    ( 0.0000,  0.0000,  0.0000)
  58 H      7.359650    7.071168   18.571760    ( 0.0000,  0.0000,  0.0000)
  59 H      6.102519    6.827165   20.124347    ( 0.0000,  0.0000,  0.0000)
  60 H      3.019630    9.001222   19.658225    ( 0.0000,  0.0000,  0.0000)
  61 H      4.193866    8.947708   18.580526    ( 0.0000,  0.0000,  0.0000)
  62 H      0.808542    8.462973   19.702143    ( 0.0000,  0.0000,  0.0000)
  63 H      1.356690    9.353777   18.536903    ( 0.0000,  0.0000,  0.0000)
  64 H      4.661067    5.899276   20.077383    ( 0.0000,  0.0000,  0.0000)
  65 H      4.607160    7.623149   20.087901    ( 0.0000,  0.0000,  0.0000)
  66 O      7.582908    2.715747   19.605858    ( 0.0000,  0.0000,  0.0000)
  67 O      4.023631    4.598303   19.580613    ( 0.0000,  0.0000,  0.0000)
  68 O      1.364270    0.387927   19.541907    ( 0.0000,  0.0000,  0.0000)
  69 O      5.169944    2.319707   20.666950    ( 0.0000,  0.0000,  0.0000)
  70 O      7.500150    7.019758   19.569664    ( 0.0000,  0.0000,  0.0000)
  71 O      4.035542    8.902858   19.572714    ( 0.0000,  0.0000,  0.0000)
  72 O      1.321551    4.847833   19.537590    ( 0.0000,  0.0000,  0.0000)
  73 O      5.108066    6.770095   20.466382    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:54:46  -4.98   +inf  -270.268601    3             
iter:   2  15:55:50  -5.40  -3.66  -270.267706    2             
iter:   3  15:56:53  -6.16  -3.74  -270.267089    2             
iter:   4  15:57:57  -5.82  -4.22  -270.267002    2             
iter:   5  15:59:01  -6.59  -4.42  -270.266975    2             
iter:   6  16:00:04  -6.76  -4.45  -270.266939    2             
iter:   7  16:01:08  -6.76  -4.73  -270.266947    2             
iter:   8  16:02:11  -7.91  -4.86  -270.266953    2             

Converged after 8 iterations.

Dipole moment: (41.211506, -3.443878, 0.057338) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.972008
Potential:     +456.652978
External:        +0.000000
XC:            -127.647583
Entropy (-ST):   -0.519268
Local:          +10.959294
--------------------------
Free energy:   -270.526587
Extrapolated:  -270.266953

Fermi level: -2.27764

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53689    0.23259
  0   296     -2.50414    0.22648
  0   297     -2.36141    0.17450
  0   298     -2.03752    0.02077

  1   295     -2.61178    0.24146
  1   296     -2.55889    0.23584
  1   297     -2.45542    0.21386
  1   298     -2.38194    0.18486



Forces in eV/Ang:
  0 Cu    0.00265   -0.00403    0.03740
  1 Cu   -0.00460   -0.00240    0.05197
  2 Cu    0.00221   -0.00160    0.04084
  3 Cu    0.00059   -0.00135    0.03160
  4 Cu    0.01028   -0.01614   -0.05341
  5 Cu    0.00831    0.01082    0.03646
  6 Cu   -0.01242   -0.03008   -0.04202
  7 Cu    0.00032   -0.01987   -0.06129
  8 Cu    0.00748   -0.00251   -0.00027
  9 Cu    0.00780   -0.00167   -0.00455
 10 Cu    0.01634    0.00220    0.00628
 11 Cu   -0.00031   -0.00104   -0.01051
 12 Cu   -0.00183    0.03959   -0.03217
 13 Cu    0.04051    0.01399    0.03010
 14 Cu    0.00244    0.00162   -0.00836
 15 Cu    0.02097   -0.00135   -0.00293
 16 Cu   -0.00219    0.00265    0.05045
 17 Cu    0.00814   -0.00091    0.04155
 18 Cu    0.00628    0.00453    0.03479
 19 Cu   -0.01001    0.00060    0.04244
 20 Cu   -0.00590   -0.06187   -0.01123
 21 Cu    0.01322   -0.00836   -0.03524
 22 Cu   -0.01779    0.01048   -0.06830
 23 Cu    0.00434   -0.00286   -0.00134
 24 Cu    0.00541   -0.00227   -0.00484
 25 Cu    0.00331   -0.00208   -0.00154
 26 Cu    0.00632   -0.00348   -0.00448
 27 Cu    0.01239   -0.00149   -0.00424
 28 Cu    0.01431   -0.00756   -0.00716
 29 Cu    0.00447    0.00129   -0.00493
 30 Cu   -0.00363    0.00121    0.04989
 31 Cu    0.00452   -0.00066    0.04295
 32 Cu    0.01443   -0.00077   -0.07757
 33 Cu    0.01408   -0.03072   -0.09934
 34 Cu    0.00700   -0.00247    0.00013
 35 Cu    0.00746   -0.00271   -0.00260
 36 Cu    0.02019    0.00529   -0.01342
 37 Cu    0.03682   -0.00433    0.01285
 38 Cu   -0.00151    0.00306    0.04401
 39 Cu    0.00352    0.00589    0.05262
 40 Cu   -0.00141   -0.01368   -0.07468
 41 Cu    0.01675   -0.02410   -0.07690
 42 Cu    0.01084   -0.00569   -0.03858
 43 Cu    0.00564    0.00093   -0.00446
 44 Cu    0.00638   -0.00303   -0.00266
 45 Cu    0.01849    0.00458   -0.00277
 46 Cu    0.01026    0.00413   -0.00371
 47 Cu    0.00976   -0.00213   -0.00062
 48 H     0.04655    0.04893    0.08883
 49 H    -0.43282    0.09595   -0.26943
 50 H     0.05231    0.05286    0.04362
 51 H    -0.00868    0.01744    0.00204
 52 H    -0.00500    0.00351    0.00536
 53 H    -0.00251   -0.00314    0.02051
 54 H    -0.00901   -0.00576    0.00644
 55 H     0.00365    0.00220    0.00355
 56 H    -0.01218    0.00335    0.00477
 57 H     0.00692   -0.00361    0.00355
 58 H     0.00042   -0.00095    0.00740
 59 H    -0.00294   -0.00185    0.00605
 60 H    -0.00191   -0.00792   -0.00598
 61 H     0.00415   -0.00405   -0.00125
 62 H     0.00387    0.00194    0.00640
 63 H    -0.02212    0.02728    0.01456
 64 H    -0.00246    0.00136    0.00405
 65 H     0.00106   -0.00282    0.00223
 66 O     0.05910    0.03078    0.03352
 67 O    -0.00782    0.02803    0.00379
 68 O     0.00280   -0.00601    0.01267
 69 O    -0.00047    0.00220    0.00016
 70 O     0.00201    0.00325   -0.00189
 71 O    -0.00506   -0.00051    0.00423
 72 O     0.00098    0.00308    0.00490
 73 O     0.00207   -0.00059    0.00453

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    H       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     1.162854    1.465620   14.199023    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453066    3.679000   14.179487    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.760068    1.467467   14.203072    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029113    3.680160   14.198321    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.331683    4.378010   16.373460    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.060773    2.181660   16.360358    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736277    4.412350   16.260854    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.486204    2.174506   16.280092    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.739848    5.914202   14.190846    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.024525    8.130904   14.187835    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305165    5.885919   14.217012    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588234    8.138472   14.179206    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.599731    6.626971   16.270226    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.309222    8.826132   16.289107    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.030758    6.616360   16.303818    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308583    1.452892   14.194249    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.592745    3.684789   14.178663    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.194589    4.416805   16.245860    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.636477    2.159262   16.308493    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166639    5.914617   14.182851    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456296    8.133547   14.175857    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.746652    8.856228   16.265521    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456154    6.637951   16.291169    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173878    8.847061   16.252435    ( 0.0000,  0.0000,  0.0000)
  48 H      0.371017    1.857864   19.704696    ( 0.0000,  0.0000,  0.0000)
  49 H      6.666517    2.991010   17.359806    ( 0.0000,  0.0000,  0.0000)
  50 H      6.664803    2.553384   20.032124    ( 0.0000,  0.0000,  0.0000)
  51 H      3.004300    4.644294   19.659295    ( 0.0000,  0.0000,  0.0000)
  52 H      4.184906    4.515163   18.592821    ( 0.0000,  0.0000,  0.0000)
  53 H      0.735532    3.980555   19.668191    ( 0.0000,  0.0000,  0.0000)
  54 H      1.368274    4.907450   18.534462    ( 0.0000,  0.0000,  0.0000)
  55 H      4.737299    1.509883   20.276767    ( 0.0000,  0.0000,  0.0000)
  56 H      4.648558    3.088890   20.308333    ( 0.0000,  0.0000,  0.0000)
  57 H      0.370454    6.171407   19.672200    ( 0.0000,  0.0000,  0.0000)
  58 H      7.359179    7.071395   18.571391    ( 0.0000,  0.0000,  0.0000)
  59 H      6.102059    6.826436   20.123347    ( 0.0000,  0.0000,  0.0000)
  60 H      3.019008    8.999945   19.657906    ( 0.0000,  0.0000,  0.0000)
  61 H      4.193800    8.947605   18.580615    ( 0.0000,  0.0000,  0.0000)
  62 H      0.807896    8.463077   19.702130    ( 0.0000,  0.0000,  0.0000)
  63 H      1.355553    9.354832   18.537365    ( 0.0000,  0.0000,  0.0000)
  64 H      4.661332    5.898149   20.076979    ( 0.0000,  0.0000,  0.0000)
  65 H      4.606326    7.621935   20.086924    ( 0.0000,  0.0000,  0.0000)
  66 O      7.582951    2.715838   19.605839    ( 0.0000,  0.0000,  0.0000)
  67 O      4.023422    4.595616   19.580793    ( 0.0000,  0.0000,  0.0000)
  68 O      1.364129    0.387728   19.542273    ( 0.0000,  0.0000,  0.0000)
  69 O      5.170555    2.318070   20.666895    ( 0.0000,  0.0000,  0.0000)
  70 O      7.499371    7.020030   19.569216    ( 0.0000,  0.0000,  0.0000)
  71 O      4.034859    8.901728   19.572881    ( 0.0000,  0.0000,  0.0000)
  72 O      1.321810    4.848340   19.537228    ( 0.0000,  0.0000,  0.0000)
  73 O      5.107675    6.769086   20.465580    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:04:15  -5.01   +inf  -270.267810    3             
iter:   2  16:05:19  -6.18  -3.87  -270.267542    3             
iter:   3  16:06:22  -6.28  -4.08  -270.267407    3             
iter:   4  16:07:26  -6.45  -4.12  -270.267392    2             
iter:   5  16:08:30  -6.25  -4.32  -270.267326    2             
iter:   6  16:09:33  -6.93  -4.52  -270.267308    2             
iter:   7  16:10:37  -6.48  -4.60  -270.267327    2             
iter:   8  16:11:40  -7.81  -4.75  -270.267326    2             

Converged after 8 iterations.

Dipole moment: (41.182581, -3.325810, 0.058091) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -610.008452
Potential:     +456.685279
External:        +0.000000
XC:            -127.645490
Entropy (-ST):   -0.519291
Local:          +10.960982
--------------------------
Free energy:   -270.526972
Extrapolated:  -270.267326

Fermi level: -2.27784

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53721    0.23261
  0   296     -2.50431    0.22648
  0   297     -2.36160    0.17449
  0   298     -2.03775    0.02078

  1   295     -2.61208    0.24146
  1   296     -2.55917    0.23585
  1   297     -2.45548    0.21382
  1   298     -2.38209    0.18484



Forces in eV/Ang:
  0 Cu    0.00218   -0.00522    0.03467
  1 Cu   -0.00470   -0.00162    0.04936
  2 Cu    0.00246   -0.00283    0.03795
  3 Cu    0.00042   -0.00073    0.02872
  4 Cu    0.01073   -0.01689   -0.05259
  5 Cu    0.00882    0.01101    0.03827
  6 Cu   -0.01235   -0.03005   -0.04059
  7 Cu   -0.00012   -0.01972   -0.05951
  8 Cu    0.00918   -0.00241    0.00078
  9 Cu    0.00688   -0.00436   -0.00406
 10 Cu    0.01505    0.00079    0.00628
 11 Cu    0.00115   -0.00153   -0.01077
 12 Cu   -0.00193    0.04197   -0.03387
 13 Cu    0.04030    0.01414    0.02782
 14 Cu    0.00317    0.00155   -0.00866
 15 Cu    0.02002   -0.00228   -0.00520
 16 Cu   -0.00208    0.00371    0.04717
 17 Cu    0.00860   -0.00155    0.03783
 18 Cu    0.00595    0.00564    0.03098
 19 Cu   -0.01032   -0.00008    0.03896
 20 Cu   -0.00589   -0.06162   -0.01123
 21 Cu    0.01359   -0.00860   -0.03580
 22 Cu   -0.01807    0.01006   -0.06916
 23 Cu    0.00596   -0.00206   -0.00053
 24 Cu    0.00431   -0.00110   -0.00437
 25 Cu    0.00321   -0.00302    0.00020
 26 Cu    0.00564   -0.00256   -0.00479
 27 Cu    0.01062   -0.00388   -0.00465
 28 Cu    0.01282   -0.00912   -0.00962
 29 Cu    0.00572    0.00057   -0.00561
 30 Cu   -0.00341    0.00020    0.04697
 31 Cu    0.00478    0.00003    0.04027
 32 Cu    0.01458   -0.00071   -0.07635
 33 Cu    0.01379   -0.03098   -0.09870
 34 Cu    0.00676   -0.00265   -0.00132
 35 Cu    0.00689   -0.00319   -0.00167
 36 Cu    0.01908    0.00511   -0.01491
 37 Cu    0.03836   -0.00393    0.01097
 38 Cu   -0.00130    0.00416    0.04030
 39 Cu    0.00337    0.00526    0.04878
 40 Cu   -0.00127   -0.01309   -0.07576
 41 Cu    0.01692   -0.02345   -0.07723
 42 Cu    0.01101   -0.00558   -0.04054
 43 Cu    0.00406    0.00034   -0.00321
 44 Cu    0.00789   -0.00007   -0.00146
 45 Cu    0.01668    0.00345   -0.00508
 46 Cu    0.01083    0.00498   -0.00405
 47 Cu    0.01279   -0.00148   -0.00383
 48 H     0.06624    0.01748    0.09296
 49 H    -0.43508    0.09951   -0.27099
 50 H     0.06857    0.05504    0.03745
 51 H    -0.01055    0.01690    0.00210
 52 H    -0.00426    0.00306    0.00559
 53 H    -0.00199   -0.00634    0.02095
 54 H    -0.00834   -0.00739    0.00466
 55 H     0.00062   -0.00372    0.00058
 56 H    -0.01105   -0.00071    0.00634
 57 H     0.00539   -0.00089    0.00242
 58 H    -0.00017   -0.00129    0.00227
 59 H    -0.00134   -0.00077    0.00607
 60 H    -0.00758   -0.00705   -0.00559
 61 H     0.00209   -0.00538    0.00644
 62 H     0.00421    0.00198    0.00631
 63 H    -0.02139    0.02674    0.01534
 64 H    -0.00473   -0.00073    0.00276
 65 H     0.00038   -0.00220    0.00238
 66 O     0.02335    0.06052    0.03560
 67 O    -0.00501    0.01830    0.00319
 68 O     0.00174   -0.00439    0.01114
 69 O     0.00102    0.01560    0.00189
 70 O     0.00565   -0.00196    0.00673
 71 O     0.00429   -0.00114   -0.00564
 72 O    -0.00326    0.00827    0.00700
 73 O     0.00142   -0.00007    0.00579

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    H       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     1.162987    1.465593   14.199087    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453181    3.679028   14.179598    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.760259    1.467526   14.203271    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029243    3.680196   14.198563    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.332116    4.377411   16.374287    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.061041    2.181581   16.360827    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736532    4.412421   16.260965    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.486450    2.174498   16.280245    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.739971    5.914268   14.190969    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.024654    8.130924   14.187936    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305239    5.885854   14.217194    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588394    8.138503   14.179372    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.599841    6.626732   16.270339    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.309470    8.825984   16.289128    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.030977    6.616254   16.304006    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308647    1.452886   14.194268    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.592780    3.684811   14.178858    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.194684    4.416732   16.246080    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.636974    2.159126   16.308435    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166779    5.914635   14.182898    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456417    8.133600   14.175963    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.746911    8.856350   16.265599    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456341    6.637969   16.291323    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.174094    8.846970   16.252690    ( 0.0000,  0.0000,  0.0000)
  48 H      0.371430    1.858341   19.706066    ( 0.0000,  0.0000,  0.0000)
  49 H      6.664652    2.987784   17.359921    ( 0.0000,  0.0000,  0.0000)
  50 H      6.664571    2.553106   20.031732    ( 0.0000,  0.0000,  0.0000)
  51 H      3.004239    4.641988   19.659354    ( 0.0000,  0.0000,  0.0000)
  52 H      4.184593    4.510128   18.593127    ( 0.0000,  0.0000,  0.0000)
  53 H      0.735365    3.981478   19.667052    ( 0.0000,  0.0000,  0.0000)
  54 H      1.368382    4.909664   18.534113    ( 0.0000,  0.0000,  0.0000)
  55 H      4.737665    1.507956   20.277227    ( 0.0000,  0.0000,  0.0000)
  56 H      4.649160    3.087238   20.308597    ( 0.0000,  0.0000,  0.0000)
  57 H      0.369851    6.171864   19.672158    ( 0.0000,  0.0000,  0.0000)
  58 H      7.358564    7.071633   18.570962    ( 0.0000,  0.0000,  0.0000)
  59 H      6.101427    6.825609   20.122244    ( 0.0000,  0.0000,  0.0000)
  60 H      3.018213    8.998481   19.657498    ( 0.0000,  0.0000,  0.0000)
  61 H      4.193747    8.947290   18.580840    ( 0.0000,  0.0000,  0.0000)
  62 H      0.807208    8.463255   19.702162    ( 0.0000,  0.0000,  0.0000)
  63 H      1.354354    9.355928   18.537899    ( 0.0000,  0.0000,  0.0000)
  64 H      4.661500    5.896847   20.076530    ( 0.0000,  0.0000,  0.0000)
  65 H      4.605287    7.620531   20.085800    ( 0.0000,  0.0000,  0.0000)
  66 O      7.582479    2.716623   19.606169    ( 0.0000,  0.0000,  0.0000)
  67 O      4.023314    4.592457   19.580980    ( 0.0000,  0.0000,  0.0000)
  68 O      1.363943    0.387332   19.542657    ( 0.0000,  0.0000,  0.0000)
  69 O      5.171458    2.316473   20.666762    ( 0.0000,  0.0000,  0.0000)
  70 O      7.498528    7.020232   19.568876    ( 0.0000,  0.0000,  0.0000)
  71 O      4.034309    8.900543   19.572891    ( 0.0000,  0.0000,  0.0000)
  72 O      1.321994    4.848958   19.536833    ( 0.0000,  0.0000,  0.0000)
  73 O      5.107172    6.767941   20.464737    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:13:44  -4.86   +inf  -270.268959    3             
iter:   2  16:14:48  -5.67  -3.76  -270.268208    2             
iter:   3  16:15:51  -6.29  -3.83  -270.267902    2             
iter:   4  16:16:55  -5.53  -4.14  -270.267820    2             
iter:   5  16:17:58  -6.69  -4.32  -270.267752    2             
iter:   6  16:19:02  -6.49  -4.44  -270.267700    2             
iter:   7  16:20:06  -6.68  -4.65  -270.267707    2             
iter:   8  16:21:09  -7.69  -4.75  -270.267713    2             

Converged after 8 iterations.

Dipole moment: (41.172686, -3.197530, 0.056840) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.970127
Potential:     +456.645918
External:        +0.000000
XC:            -127.643179
Entropy (-ST):   -0.519311
Local:          +10.959330
--------------------------
Free energy:   -270.527368
Extrapolated:  -270.267713

Fermi level: -2.27787

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53727    0.23262
  0   296     -2.50444    0.22650
  0   297     -2.36162    0.17448
  0   298     -2.03782    0.02078

  1   295     -2.61208    0.24146
  1   296     -2.55918    0.23584
  1   297     -2.45570    0.21387
  1   298     -2.38220    0.18487



Forces in eV/Ang:
  0 Cu    0.00283   -0.00389    0.03777
  1 Cu   -0.00461   -0.00248    0.05255
  2 Cu    0.00206   -0.00149    0.04132
  3 Cu    0.00069   -0.00130    0.03217
  4 Cu    0.01055   -0.01617   -0.05216
  5 Cu    0.00880    0.01112    0.03742
  6 Cu   -0.01238   -0.02966   -0.04078
  7 Cu    0.00017   -0.01992   -0.06086
  8 Cu    0.00800   -0.00224   -0.00071
  9 Cu    0.00753   -0.00153   -0.00486
 10 Cu    0.01584    0.00220    0.00497
 11 Cu   -0.00030   -0.00116   -0.01130
 12 Cu   -0.00477    0.04166   -0.03421
 13 Cu    0.04321    0.01404    0.03245
 14 Cu    0.00246    0.00086   -0.00775
 15 Cu    0.02090   -0.00114   -0.00247
 16 Cu   -0.00222    0.00252    0.05105
 17 Cu    0.00808   -0.00077    0.04221
 18 Cu    0.00630    0.00432    0.03555
 19 Cu   -0.00996    0.00072    0.04313
 20 Cu   -0.00546   -0.06187   -0.00988
 21 Cu    0.01323   -0.00849   -0.03391
 22 Cu   -0.01769    0.01036   -0.06684
 23 Cu    0.00391   -0.00322   -0.00191
 24 Cu    0.00545   -0.00282   -0.00506
 25 Cu    0.00370   -0.00221   -0.00152
 26 Cu    0.00594   -0.00445   -0.00554
 27 Cu    0.01289   -0.00173   -0.00482
 28 Cu    0.01414   -0.00642   -0.00589
 29 Cu    0.00473    0.00106   -0.00553
 30 Cu   -0.00366    0.00126    0.05041
 31 Cu    0.00443   -0.00072    0.04345
 32 Cu    0.01459   -0.00111   -0.07696
 33 Cu    0.01419   -0.03038   -0.09794
 34 Cu    0.00736   -0.00236    0.00010
 35 Cu    0.00813   -0.00269   -0.00298
 36 Cu    0.02300    0.00659   -0.01532
 37 Cu    0.03546   -0.00729    0.01505
 38 Cu   -0.00152    0.00296    0.04456
 39 Cu    0.00352    0.00592    0.05343
 40 Cu   -0.00133   -0.01350   -0.07371
 41 Cu    0.01691   -0.02409   -0.07599
 42 Cu    0.01126   -0.00568   -0.03770
 43 Cu    0.00540    0.00065   -0.00406
 44 Cu    0.00629   -0.00336   -0.00274
 45 Cu    0.01835    0.00275   -0.00264
 46 Cu    0.01001    0.00374   -0.00480
 47 Cu    0.00999   -0.00240   -0.00205
 48 H     0.05085    0.04579    0.08912
 49 H    -0.43695    0.09954   -0.27223
 50 H     0.05838    0.05428    0.04392
 51 H    -0.00998    0.01683    0.00195
 52 H    -0.00377    0.00400    0.00658
 53 H    -0.00254   -0.00815    0.02211
 54 H    -0.00750   -0.00995    0.00635
 55 H     0.00540    0.00606    0.00469
 56 H    -0.01345   -0.00038    0.00591
 57 H     0.00575   -0.00098    0.00189
 58 H     0.00054   -0.00176    0.00353
 59 H     0.00155    0.00062    0.00670
 60 H    -0.00304   -0.00581   -0.00535
 61 H     0.00262   -0.00538    0.00310
 62 H    -0.00085   -0.00525    0.00747
 63 H    -0.02127    0.02601    0.01371
 64 H    -0.00651   -0.00276    0.00205
 65 H     0.00109   -0.00152    0.00384
 66 O     0.05695    0.02923    0.02929
 67 O    -0.00670    0.01618    0.00103
 68 O     0.00406    0.00969    0.01059
 69 O    -0.00771    0.00360    0.00146
 70 O     0.00605   -0.00092    0.00659
 71 O     0.00058    0.00082   -0.00195
 72 O    -0.00202    0.01012    0.00616
 73 O    -0.00195    0.00204    0.00774

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    H       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     1.163156    1.465555   14.199069    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453272    3.679122   14.179743    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.760431    1.467605   14.203397    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029366    3.680276   14.198819    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.332491    4.376806   16.375114    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.061373    2.181463   16.361307    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736817    4.412480   16.261120    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.486743    2.174493   16.280471    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740058    5.914311   14.191084    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.024782    8.130890   14.188043    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305320    5.885817   14.217374    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588538    8.138479   14.179529    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.599998    6.626522   16.270456    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.309759    8.825924   16.289262    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031192    6.616113   16.304222    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308730    1.452888   14.194287    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.592848    3.684863   14.178950    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.194896    4.416671   16.246279    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.637444    2.158837   16.308335    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166932    5.914641   14.182994    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456530    8.133574   14.176075    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.747205    8.856408   16.265778    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456505    6.637932   16.291459    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.174268    8.846857   16.252953    ( 0.0000,  0.0000,  0.0000)
  48 H      0.372280    1.858938   19.708079    ( 0.0000,  0.0000,  0.0000)
  49 H      6.663246    2.984942   17.359898    ( 0.0000,  0.0000,  0.0000)
  50 H      6.664771    2.552898   20.031728    ( 0.0000,  0.0000,  0.0000)
  51 H      3.004260    4.639264   19.659446    ( 0.0000,  0.0000,  0.0000)
  52 H      4.184366    4.504461   18.593444    ( 0.0000,  0.0000,  0.0000)
  53 H      0.735343    3.982223   19.666013    ( 0.0000,  0.0000,  0.0000)
  54 H      1.368562    4.911749   18.533712    ( 0.0000,  0.0000,  0.0000)
  55 H      4.738389    1.505913   20.277610    ( 0.0000,  0.0000,  0.0000)
  56 H      4.650105    3.085360   20.308627    ( 0.0000,  0.0000,  0.0000)
  57 H      0.369127    6.172318   19.672096    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357802    7.071851   18.570515    ( 0.0000,  0.0000,  0.0000)
  59 H      6.100680    6.824730   20.121074    ( 0.0000,  0.0000,  0.0000)
  60 H      3.017400    8.996876   19.656998    ( 0.0000,  0.0000,  0.0000)
  61 H      4.193754    8.946727   18.581122    ( 0.0000,  0.0000,  0.0000)
  62 H      0.806319    8.463255   19.702291    ( 0.0000,  0.0000,  0.0000)
  63 H      1.353120    9.357001   18.538463    ( 0.0000,  0.0000,  0.0000)
  64 H      4.661473    5.895291   20.076020    ( 0.0000,  0.0000,  0.0000)
  65 H      4.604044    7.618955   20.084585    ( 0.0000,  0.0000,  0.0000)
  66 O      7.582592    2.717154   19.606704    ( 0.0000,  0.0000,  0.0000)
  67 O      4.023303    4.588726   19.581091    ( 0.0000,  0.0000,  0.0000)
  68 O      1.363805    0.387151   19.543046    ( 0.0000,  0.0000,  0.0000)
  69 O      5.172433    2.314597   20.666518    ( 0.0000,  0.0000,  0.0000)
  70 O      7.497636    7.020372   19.568670    ( 0.0000,  0.0000,  0.0000)
  71 O      4.033822    8.899411   19.572831    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322128    4.849763   19.536386    ( 0.0000,  0.0000,  0.0000)
  73 O      5.106415    6.766727   20.463934    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:23:14  -4.85   +inf  -270.269138    3             
iter:   2  16:24:17  -5.59  -3.70  -270.268789    3             
iter:   3  16:25:21  -6.26  -3.80  -270.268212    2             
iter:   4  16:26:25  -5.88  -4.10  -270.268113    3             
iter:   5  16:27:28  -6.07  -4.27  -270.268132    2             
iter:   6  16:28:32  -6.66  -4.48  -270.268041    2             
iter:   7  16:29:36  -6.47  -4.61  -270.268037    2             
iter:   8  16:30:39  -7.39  -4.73  -270.268045    2             
iter:   9  16:31:43  -7.23  -4.80  -270.268037    2             
iter:  10  16:32:46  -8.35  -5.04  -270.268036    2             

Converged after 10 iterations.

Dipole moment: (41.141376, -3.063377, 0.056936) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -610.004449
Potential:     +456.666949
External:        +0.000000
XC:            -127.631689
Entropy (-ST):   -0.519338
Local:          +10.960822
--------------------------
Free energy:   -270.527705
Extrapolated:  -270.268036

Fermi level: -2.27840

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53784    0.23263
  0   296     -2.50500    0.22651
  0   297     -2.36213    0.17448
  0   298     -2.03835    0.02078

  1   295     -2.61270    0.24147
  1   296     -2.55978    0.23586
  1   297     -2.45611    0.21384
  1   298     -2.38270    0.18486



Forces in eV/Ang:
  0 Cu    0.00261   -0.00426    0.03590
  1 Cu   -0.00463   -0.00223    0.05066
  2 Cu    0.00213   -0.00187    0.03950
  3 Cu    0.00060   -0.00111    0.03013
  4 Cu    0.01078   -0.01627   -0.05236
  5 Cu    0.00907    0.01097    0.03735
  6 Cu   -0.01235   -0.02965   -0.04087
  7 Cu    0.00012   -0.01996   -0.06092
  8 Cu    0.00866   -0.00228   -0.00013
  9 Cu    0.00751   -0.00271   -0.00532
 10 Cu    0.01573    0.00142    0.00548
 11 Cu    0.00059   -0.00170   -0.01149
 12 Cu   -0.00525    0.04189   -0.03488
 13 Cu    0.04343    0.01424    0.03343
 14 Cu    0.00333   -0.00117   -0.00775
 15 Cu    0.02172   -0.00117   -0.00292
 16 Cu   -0.00217    0.00278    0.04905
 17 Cu    0.00834   -0.00097    0.04015
 18 Cu    0.00612    0.00464    0.03338
 19 Cu   -0.01012    0.00049    0.04118
 20 Cu   -0.00528   -0.06164   -0.01038
 21 Cu    0.01326   -0.00853   -0.03456
 22 Cu   -0.01753    0.01037   -0.06777
 23 Cu    0.00467   -0.00290   -0.00207
 24 Cu    0.00509   -0.00201   -0.00507
 25 Cu    0.00383   -0.00297   -0.00103
 26 Cu    0.00583   -0.00389   -0.00631
 27 Cu    0.01152   -0.00284   -0.00337
 28 Cu    0.01303   -0.00674   -0.00531
 29 Cu    0.00631    0.00129   -0.00561
 30 Cu   -0.00352    0.00109    0.04844
 31 Cu    0.00452   -0.00058    0.04162
 32 Cu    0.01467   -0.00129   -0.07723
 33 Cu    0.01416   -0.03030   -0.09853
 34 Cu    0.00722   -0.00253   -0.00027
 35 Cu    0.00772   -0.00303   -0.00223
 36 Cu    0.02242    0.00638   -0.01619
 37 Cu    0.03534   -0.00768    0.01499
 38 Cu   -0.00140    0.00328    0.04249
 39 Cu    0.00341    0.00569    0.05143
 40 Cu   -0.00115   -0.01332   -0.07455
 41 Cu    0.01685   -0.02396   -0.07656
 42 Cu    0.01133   -0.00537   -0.03894
 43 Cu    0.00479    0.00051   -0.00448
 44 Cu    0.00704   -0.00205   -0.00274
 45 Cu    0.01820    0.00260   -0.00382
 46 Cu    0.01039    0.00433   -0.00529
 47 Cu    0.01155   -0.00221   -0.00300
 48 H     0.04191    0.06122    0.08419
 49 H    -0.43840    0.10330   -0.27249
 50 H     0.05207    0.05419    0.04809
 51 H    -0.00901    0.01912    0.00100
 52 H    -0.00239    0.01009    0.00374
 53 H    -0.00183   -0.00592    0.02289
 54 H    -0.00716   -0.01366    0.00807
 55 H     0.00472    0.00904    0.00374
 56 H    -0.01835    0.00270    0.00470
 57 H     0.00889   -0.00465    0.00185
 58 H     0.00270   -0.00277    0.01072
 59 H     0.00100    0.00239    0.01001
 60 H     0.00418   -0.00295   -0.00542
 61 H     0.00360   -0.00490   -0.00552
 62 H     0.00423    0.00085    0.00559
 63 H    -0.01981    0.02414    0.01071
 64 H    -0.00558    0.00013    0.00325
 65 H     0.00250    0.00108    0.00591
 66 O     0.07421    0.01070    0.02235
 67 O    -0.00818    0.02128    0.00235
 68 O    -0.00036    0.00059    0.01595
 69 O    -0.00658    0.00211    0.00568
 70 O     0.00351    0.00566   -0.00139
 71 O    -0.00731    0.00284    0.00747
 72 O    -0.00284    0.00414    0.00754
 73 O    -0.00147   -0.00023    0.00684

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    H       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     1.163388    1.465502   14.198975    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453332    3.679243   14.179904    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.760569    1.467669   14.203445    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029508    3.680385   14.199068    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.332768    4.376232   16.375866    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.061756    2.181311   16.361780    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737157    4.412448   16.261317    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.487110    2.174489   16.280748    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740133    5.914333   14.191182    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.024894    8.130825   14.188154    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305413    5.885784   14.217563    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588652    8.138411   14.179637    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.600153    6.626319   16.270627    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310041    8.825956   16.289535    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031460    6.615949   16.304464    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308828    1.452893   14.194285    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.592937    3.684933   14.178942    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195207    4.416612   16.246416    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.637857    2.158371   16.308180    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167075    5.914625   14.183133    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456663    8.133504   14.176193    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.747526    8.856376   16.266026    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456652    6.637852   16.291556    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.174449    8.846732   16.253170    ( 0.0000,  0.0000,  0.0000)
  48 H      0.373352    1.860228   19.710627    ( 0.0000,  0.0000,  0.0000)
  49 H      6.662505    2.982952   17.359679    ( 0.0000,  0.0000,  0.0000)
  50 H      6.665295    2.552773   20.032335    ( 0.0000,  0.0000,  0.0000)
  51 H      3.004436    4.636161   19.659541    ( 0.0000,  0.0000,  0.0000)
  52 H      4.184313    4.498453   18.593641    ( 0.0000,  0.0000,  0.0000)
  53 H      0.735512    3.982823   19.665157    ( 0.0000,  0.0000,  0.0000)
  54 H      1.368846    4.913467   18.533337    ( 0.0000,  0.0000,  0.0000)
  55 H      4.739573    1.503935   20.277785    ( 0.0000,  0.0000,  0.0000)
  56 H      4.651293    3.083406   20.308278    ( 0.0000,  0.0000,  0.0000)
  57 H      0.368404    6.172619   19.672013    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356974    7.071995   18.570329    ( 0.0000,  0.0000,  0.0000)
  59 H      6.099791    6.823888   20.119993    ( 0.0000,  0.0000,  0.0000)
  60 H      3.016893    8.995294   19.656410    ( 0.0000,  0.0000,  0.0000)
  61 H      4.193886    8.945923   18.581135    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805429    8.463263   19.702466    ( 0.0000,  0.0000,  0.0000)
  63 H      1.351954    9.357919   18.538953    ( 0.0000,  0.0000,  0.0000)
  64 H      4.661247    5.893585   20.075502    ( 0.0000,  0.0000,  0.0000)
  65 H      4.602653    7.617326   20.083396    ( 0.0000,  0.0000,  0.0000)
  66 O      7.584097    2.716669   19.607206    ( 0.0000,  0.0000,  0.0000)
  67 O      4.023370    4.584621   19.581147    ( 0.0000,  0.0000,  0.0000)
  68 O      1.363583    0.386854   19.543640    ( 0.0000,  0.0000,  0.0000)
  69 O      5.173556    2.312366   20.666309    ( 0.0000,  0.0000,  0.0000)
  70 O      7.496608    7.020683   19.568320    ( 0.0000,  0.0000,  0.0000)
  71 O      4.033158    8.898461   19.573047    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322182    4.850532   19.535966    ( 0.0000,  0.0000,  0.0000)
  73 O      5.105395    6.765386   20.463173    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:35:52  -4.91   +inf  -270.268700    3             
iter:   2  16:36:55  -6.05  -3.92  -270.268505    3             
iter:   3  16:37:59  -6.71  -3.99  -270.268500    2             
iter:   4  16:39:02  -6.32  -4.13  -270.268436    3             
iter:   5  16:40:06  -6.50  -4.24  -270.268346    2             
iter:   6  16:41:09  -7.09  -4.50  -270.268346    2             
iter:   7  16:42:13  -6.71  -4.65  -270.268382    2             
iter:   8  16:43:16  -7.88  -4.79  -270.268374    2             

Converged after 8 iterations.

Dipole moment: (41.064535, -2.943306, 0.056277) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -610.066690
Potential:     +456.717956
External:        +0.000000
XC:            -127.623645
Entropy (-ST):   -0.519333
Local:          +10.963672
--------------------------
Free energy:   -270.528040
Extrapolated:  -270.268374

Fermi level: -2.27850

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53798    0.23263
  0   296     -2.50515    0.22652
  0   297     -2.36222    0.17447
  0   298     -2.03848    0.02079

  1   295     -2.61283    0.24147
  1   296     -2.55993    0.23586
  1   297     -2.45628    0.21386
  1   298     -2.38286    0.18489



Forces in eV/Ang:
  0 Cu    0.00259   -0.00480    0.03733
  1 Cu   -0.00468   -0.00194    0.05223
  2 Cu    0.00218   -0.00237    0.04088
  3 Cu    0.00052   -0.00080    0.03168
  4 Cu    0.01074   -0.01605   -0.05084
  5 Cu    0.00936    0.01067    0.03824
  6 Cu   -0.01233   -0.02928   -0.03973
  7 Cu   -0.00001   -0.02030   -0.05984
  8 Cu    0.00841   -0.00207    0.00117
  9 Cu    0.00793   -0.00394   -0.00530
 10 Cu    0.01568    0.00127    0.00636
 11 Cu    0.00036   -0.00281   -0.01193
 12 Cu   -0.00497    0.04407   -0.03583
 13 Cu    0.04335    0.01411    0.03441
 14 Cu    0.00250   -0.00162   -0.00640
 15 Cu    0.02062   -0.00155   -0.00300
 16 Cu   -0.00203    0.00340    0.05016
 17 Cu    0.00838   -0.00136    0.04112
 18 Cu    0.00605    0.00519    0.03452
 19 Cu   -0.01014    0.00022    0.04229
 20 Cu   -0.00531   -0.06192   -0.00922
 21 Cu    0.01344   -0.00835   -0.03347
 22 Cu   -0.01755    0.01057   -0.06679
 23 Cu    0.00494   -0.00303   -0.00220
 24 Cu    0.00524   -0.00153   -0.00474
 25 Cu    0.00388   -0.00300   -0.00112
 26 Cu    0.00590   -0.00342   -0.00574
 27 Cu    0.01182   -0.00268   -0.00291
 28 Cu    0.01327   -0.00725   -0.00494
 29 Cu    0.00621    0.00166   -0.00466
 30 Cu   -0.00354    0.00048    0.04999
 31 Cu    0.00464   -0.00019    0.04313
 32 Cu    0.01485   -0.00145   -0.07609
 33 Cu    0.01435   -0.03011   -0.09732
 34 Cu    0.00735   -0.00248    0.00026
 35 Cu    0.00802   -0.00408   -0.00062
 36 Cu    0.02201    0.00532   -0.01518
 37 Cu    0.03640   -0.00715    0.01558
 38 Cu   -0.00147    0.00382    0.04345
 39 Cu    0.00339    0.00541    0.05246
 40 Cu   -0.00087   -0.01341   -0.07336
 41 Cu    0.01690   -0.02397   -0.07551
 42 Cu    0.01138   -0.00526   -0.03804
 43 Cu    0.00432    0.00072   -0.00491
 44 Cu    0.00679   -0.00125   -0.00268
 45 Cu    0.01781    0.00304   -0.00270
 46 Cu    0.01041    0.00443   -0.00402
 47 Cu    0.01166   -0.00159   -0.00170
 48 H     0.07150    0.01071    0.08963
 49 H    -0.43957    0.10348   -0.27148
 50 H     0.07582    0.05523    0.03661
 51 H    -0.00905    0.01892   -0.00048
 52 H    -0.00253    0.00986    0.00419
 53 H    -0.00127   -0.00597    0.02220
 54 H    -0.00686   -0.01438    0.00895
 55 H    -0.00171   -0.00356   -0.00289
 56 H    -0.01624   -0.00440    0.00798
 57 H     0.00627    0.00012    0.00060
 58 H     0.00178   -0.00216    0.00314
 59 H    -0.00187    0.00235    0.01216
 60 H    -0.00661   -0.00040   -0.00393
 61 H     0.00084   -0.00539    0.00606
 62 H     0.00653    0.00337    0.00451
 63 H    -0.02007    0.02310    0.01977
 64 H    -0.00433    0.00214    0.00373
 65 H     0.00159    0.00253    0.00732
 66 O     0.01280    0.06821    0.02393
 67 O    -0.00788    0.01630    0.00213
 68 O     0.00045   -0.00471    0.00461
 69 O     0.00034    0.02812    0.01167
 70 O     0.00821   -0.00312    0.00998
 71 O     0.00911   -0.00077   -0.01130
 72 O    -0.00431    0.00438    0.00799
 73 O     0.00048   -0.00487    0.00237

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    H       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     1.163673    1.465437   14.198850    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453373    3.679334   14.180074    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.760662    1.467699   14.203433    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029662    3.680476   14.199272    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.332939    4.375821   16.376446    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.062163    2.181120   16.362229    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737515    4.412294   16.261607    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.487504    2.174463   16.281056    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740207    5.914323   14.191251    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.024989    8.130742   14.188281    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305521    5.885755   14.217748    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588734    8.138311   14.179702    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.600315    6.626142   16.270866    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310318    8.826069   16.289961    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031779    6.615778   16.304763    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308951    1.452905   14.194281    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593062    3.684975   14.178885    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195601    4.416505   16.246515    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.638234    2.157743   16.307994    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167181    5.914590   14.183302    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456813    8.133413   14.176319    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.747850    8.856253   16.266391    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456779    6.637725   16.291667    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.174641    8.846622   16.253369    ( 0.0000,  0.0000,  0.0000)
  48 H      0.375984    1.860129   19.713922    ( 0.0000,  0.0000,  0.0000)
  49 H      6.662581    2.982234   17.359205    ( 0.0000,  0.0000,  0.0000)
  50 H      6.667258    2.552797   20.033117    ( 0.0000,  0.0000,  0.0000)
  51 H      3.004811    4.632615   19.659577    ( 0.0000,  0.0000,  0.0000)
  52 H      4.184472    4.492205   18.593691    ( 0.0000,  0.0000,  0.0000)
  53 H      0.735895    3.983242   19.664504    ( 0.0000,  0.0000,  0.0000)
  54 H      1.369281    4.914673   18.533068    ( 0.0000,  0.0000,  0.0000)
  55 H      4.741087    1.501564   20.277371    ( 0.0000,  0.0000,  0.0000)
  56 H      4.652869    3.081114   20.307620    ( 0.0000,  0.0000,  0.0000)
  57 H      0.367600    6.172948   19.671861    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356064    7.072071   18.570118    ( 0.0000,  0.0000,  0.0000)
  59 H      6.098641    6.823119   20.119153    ( 0.0000,  0.0000,  0.0000)
  60 H      3.016338    8.993957   19.655820    ( 0.0000,  0.0000,  0.0000)
  61 H      4.194063    8.944883   18.581321    ( 0.0000,  0.0000,  0.0000)
  62 H      0.804684    8.463372   19.702649    ( 0.0000,  0.0000,  0.0000)
  63 H      1.350923    9.358561   18.539733    ( 0.0000,  0.0000,  0.0000)
  64 H      4.660847    5.891837   20.075012    ( 0.0000,  0.0000,  0.0000)
  65 H      4.601098    7.615745   20.082352    ( 0.0000,  0.0000,  0.0000)
  66 O      7.584617    2.717497   19.607748    ( 0.0000,  0.0000,  0.0000)
  67 O      4.023560    4.579968   19.581119    ( 0.0000,  0.0000,  0.0000)
  68 O      1.363325    0.386193   19.543992    ( 0.0000,  0.0000,  0.0000)
  69 O      5.175170    2.310911   20.666391    ( 0.0000,  0.0000,  0.0000)
  70 O      7.495643    7.020805   19.568301    ( 0.0000,  0.0000,  0.0000)
  71 O      4.033044    8.897588   19.572780    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322090    4.851241   19.535627    ( 0.0000,  0.0000,  0.0000)
  73 O      5.104180    6.763723   20.462300    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:45:21  -4.82   +inf  -270.269905    2             
iter:   2  16:46:24  -5.35  -3.59  -270.269747    2             
iter:   3  16:47:28  -6.15  -3.69  -270.268801    2             
iter:   4  16:48:31  -5.83  -4.09  -270.268836    2             
iter:   5  16:49:35  -6.42  -4.20  -270.268774    3             
iter:   6  16:50:39  -6.76  -4.36  -270.268690    2             
iter:   7  16:51:42  -6.23  -4.61  -270.268692    2             
iter:   8  16:52:46  -7.76  -4.74  -270.268681    2             

Converged after 8 iterations.

Dipole moment: (41.029517, -2.839876, 0.057510) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.959921
Potential:     +456.609110
External:        +0.000000
XC:            -127.621326
Entropy (-ST):   -0.519398
Local:          +10.963155
--------------------------
Free energy:   -270.528380
Extrapolated:  -270.268681

Fermi level: -2.27838

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53794    0.23264
  0   296     -2.50517    0.22654
  0   297     -2.36220    0.17452
  0   298     -2.03824    0.02077

  1   295     -2.61277    0.24148
  1   296     -2.55993    0.23588
  1   297     -2.45601    0.21381
  1   298     -2.38270    0.18486



Forces in eV/Ang:
  0 Cu    0.00251   -0.00348    0.03420
  1 Cu   -0.00463   -0.00260    0.04895
  2 Cu    0.00198   -0.00117    0.03791
  3 Cu    0.00062   -0.00147    0.02846
  4 Cu    0.01118   -0.01602   -0.05128
  5 Cu    0.00944    0.01087    0.03697
  6 Cu   -0.01287   -0.02979   -0.04031
  7 Cu    0.00045   -0.01967   -0.06062
  8 Cu    0.00870   -0.00202    0.00173
  9 Cu    0.00873   -0.00494   -0.00754
 10 Cu    0.01621    0.00066    0.00692
 11 Cu    0.00063   -0.00301   -0.01373
 12 Cu   -0.00302    0.04716   -0.04313
 13 Cu    0.04191    0.01496    0.02740
 14 Cu    0.00252    0.00060   -0.01265
 15 Cu    0.02038   -0.00288   -0.00912
 16 Cu   -0.00230    0.00197    0.04797
 17 Cu    0.00841   -0.00036    0.03937
 18 Cu    0.00606    0.00381    0.03237
 19 Cu   -0.01009    0.00084    0.04012
 20 Cu   -0.00473   -0.06118   -0.01002
 21 Cu    0.01328   -0.00922   -0.03380
 22 Cu   -0.01721    0.01061   -0.06742
 23 Cu    0.00587   -0.00314   -0.00214
 24 Cu    0.00547   -0.00050   -0.00470
 25 Cu    0.00401   -0.00400   -0.00119
 26 Cu    0.00542   -0.00289   -0.00670
 27 Cu    0.01025   -0.00443   -0.00728
 28 Cu    0.01135   -0.01257   -0.01253
 29 Cu    0.00658    0.00153   -0.00974
 30 Cu   -0.00329    0.00188    0.04654
 31 Cu    0.00448   -0.00118    0.03991
 32 Cu    0.01467   -0.00163   -0.07760
 33 Cu    0.01471   -0.03019   -0.09903
 34 Cu    0.00620   -0.00350   -0.00227
 35 Cu    0.00704   -0.00322    0.00004
 36 Cu    0.01866    0.00590   -0.01999
 37 Cu    0.03725   -0.00246    0.01349
 38 Cu   -0.00120    0.00255    0.04173
 39 Cu    0.00332    0.00602    0.05056
 40 Cu   -0.00123   -0.01308   -0.07439
 41 Cu    0.01690   -0.02378   -0.07674
 42 Cu    0.01141   -0.00563   -0.03892
 43 Cu    0.00344    0.00066   -0.00633
 44 Cu    0.00725   -0.00021   -0.00283
 45 Cu    0.01563    0.00166   -0.01204
 46 Cu    0.01162    0.00546   -0.00746
 47 Cu    0.01516   -0.00362   -0.00959
 48 H     0.03082    0.08077    0.07860
 49 H    -0.43940    0.10495   -0.26939
 50 H     0.04573    0.05093    0.05042
 51 H    -0.01033    0.01807   -0.00201
 52 H    -0.00355    0.01002    0.00706
 53 H    -0.00425   -0.00543    0.02320
 54 H    -0.00665   -0.01512    0.00926
 55 H     0.01682    0.02828    0.01387
 56 H    -0.02489    0.00739    0.00460
 57 H     0.00818   -0.00319    0.00151
 58 H     0.00222   -0.00232    0.00839
 59 H    -0.00150   -0.00009    0.01311
 60 H     0.00493    0.00120   -0.00344
 61 H     0.00350   -0.00450   -0.01034
 62 H    -0.00213   -0.00875    0.00699
 63 H    -0.02103    0.02405    0.00755
 64 H    -0.00438   -0.00182    0.00139
 65 H     0.00327   -0.00029    0.00992
 66 O     0.10041   -0.01163    0.02013
 67 O    -0.00981    0.00853    0.00120
 68 O     0.00766    0.01690    0.01949
 69 O    -0.01549   -0.02418    0.00301
 70 O     0.00430   -0.00050    0.00500
 71 O    -0.00675   -0.00265    0.01169
 72 O     0.00167    0.00546    0.01068
 73 O    -0.00194    0.00499    0.00197

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    H       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     1.164022    1.465359   14.198720    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453436    3.679332   14.180134    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.760725    1.467648   14.203369    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029838    3.680529   14.199319    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.333077    4.375768   16.376436    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.062491    2.180926   16.362249    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737878    4.412108   16.261685    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.487902    2.174338   16.281080    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740332    5.914263   14.191286    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025078    8.130690   14.188420    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305654    5.885675   14.217916    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588754    8.138200   14.179656    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.600411    6.625925   16.270962    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310490    8.826014   16.290166    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.032169    6.615593   16.304874    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309050    1.452875   14.194156    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593180    3.685015   14.178806    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195914    4.416368   16.246338    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.638594    2.157175   16.307697    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167205    5.914529   14.183429    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457004    8.133345   14.176437    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.748066    8.855951   16.266431    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456943    6.637594   16.291633    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.175010    8.846436   16.253151    ( 0.0000,  0.0000,  0.0000)
  48 H      0.378443    1.861834   19.717328    ( 0.0000,  0.0000,  0.0000)
  49 H      6.663656    2.983363   17.358436    ( 0.0000,  0.0000,  0.0000)
  50 H      6.669439    2.552786   20.034707    ( 0.0000,  0.0000,  0.0000)
  51 H      3.005366    4.628487   19.659466    ( 0.0000,  0.0000,  0.0000)
  52 H      4.184837    4.485842   18.593691    ( 0.0000,  0.0000,  0.0000)
  53 H      0.736333    3.983475   19.664143    ( 0.0000,  0.0000,  0.0000)
  54 H      1.369938    4.915225   18.532994    ( 0.0000,  0.0000,  0.0000)
  55 H      4.743957    1.500334   20.277050    ( 0.0000,  0.0000,  0.0000)
  56 H      4.654479    3.079043   20.306491    ( 0.0000,  0.0000,  0.0000)
  57 H      0.366832    6.173153   19.671688    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355127    7.072063   18.570137    ( 0.0000,  0.0000,  0.0000)
  59 H      6.097247    6.822343   20.118681    ( 0.0000,  0.0000,  0.0000)
  60 H      3.016374    8.993110   19.655312    ( 0.0000,  0.0000,  0.0000)
  61 H      4.194436    8.943688   18.580905    ( 0.0000,  0.0000,  0.0000)
  62 H      0.803754    8.462996   19.702971    ( 0.0000,  0.0000,  0.0000)
  63 H      1.350096    9.358874   18.540245    ( 0.0000,  0.0000,  0.0000)
  64 H      4.660265    5.889895   20.074450    ( 0.0000,  0.0000,  0.0000)
  65 H      4.599489    7.614124   20.081649    ( 0.0000,  0.0000,  0.0000)
  66 O      7.588312    2.716004   19.608159    ( 0.0000,  0.0000,  0.0000)
  67 O      4.023824    4.574369   19.580920    ( 0.0000,  0.0000,  0.0000)
  68 O      1.363404    0.386179   19.544768    ( 0.0000,  0.0000,  0.0000)
  69 O      5.176623    2.307914   20.666372    ( 0.0000,  0.0000,  0.0000)
  70 O      7.494591    7.020831   19.568415    ( 0.0000,  0.0000,  0.0000)
  71 O      4.032856    8.896728   19.573050    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322135    4.851900   19.535548    ( 0.0000,  0.0000,  0.0000)
  73 O      5.102665    6.762187   20.461312    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:54:50  -4.53   +inf  -270.272971    3             
iter:   2  16:55:54  -5.03  -3.46  -270.271073    2             
iter:   3  16:56:57  -5.81  -3.55  -270.269485    2             
iter:   4  16:58:01  -4.80  -4.01  -270.269865    3             
iter:   5  16:59:04  -5.71  -4.12  -270.269021    2             
iter:   6  17:00:08  -5.87  -4.22  -270.268965    2             
iter:   7  17:01:12  -6.85  -4.56  -270.268962    2             
iter:   8  17:02:15  -7.12  -4.74  -270.268986    2             
iter:   9  17:03:19  -8.26  -4.74  -270.268975    2             

Converged after 9 iterations.

Dipole moment: (40.881034, -2.706975, 0.056598) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -610.189519
Potential:     +456.816976
External:        +0.000000
XC:            -127.607028
Entropy (-ST):   -0.519351
Local:          +10.970271
--------------------------
Free energy:   -270.528650
Extrapolated:  -270.268975

Fermi level: -2.27872

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53810    0.23262
  0   296     -2.50549    0.22654
  0   297     -2.36241    0.17446
  0   298     -2.03864    0.02078

  1   295     -2.61315    0.24148
  1   296     -2.56022    0.23587
  1   297     -2.45639    0.21382
  1   298     -2.38315    0.18492



Forces in eV/Ang:
  0 Cu    0.00279   -0.00322    0.03598
  1 Cu   -0.00469   -0.00282    0.05103
  2 Cu    0.00204   -0.00090    0.03935
  3 Cu    0.00070   -0.00169    0.03022
  4 Cu    0.01111   -0.01691   -0.05046
  5 Cu    0.01009    0.01075    0.03740
  6 Cu   -0.01267   -0.03014   -0.04017
  7 Cu    0.00006   -0.02010   -0.06045
  8 Cu    0.00714   -0.00186    0.00179
  9 Cu    0.00912   -0.00441   -0.00602
 10 Cu    0.01673    0.00102    0.00687
 11 Cu   -0.00045   -0.00376   -0.01287
 12 Cu   -0.00426    0.04753   -0.04003
 13 Cu    0.04274    0.01584    0.03409
 14 Cu    0.00100    0.00012   -0.00799
 15 Cu    0.02007   -0.00109   -0.00498
 16 Cu   -0.00208    0.00194    0.04904
 17 Cu    0.00817   -0.00049    0.03977
 18 Cu    0.00613    0.00363    0.03314
 19 Cu   -0.00993    0.00112    0.04121
 20 Cu   -0.00563   -0.06118   -0.00822
 21 Cu    0.01401   -0.00878   -0.03222
 22 Cu   -0.01780    0.01048   -0.06570
 23 Cu    0.00556   -0.00278   -0.00051
 24 Cu    0.00552   -0.00197   -0.00530
 25 Cu    0.00337   -0.00253   -0.00134
 26 Cu    0.00634   -0.00320   -0.00455
 27 Cu    0.01246   -0.00279   -0.00348
 28 Cu    0.01322   -0.01071   -0.00731
 29 Cu    0.00473    0.00165   -0.00638
 30 Cu   -0.00361    0.00195    0.04860
 31 Cu    0.00446   -0.00113    0.04170
 32 Cu    0.01483   -0.00108   -0.07700
 33 Cu    0.01478   -0.03106   -0.09777
 34 Cu    0.00712   -0.00293    0.00002
 35 Cu    0.00817   -0.00490    0.00070
 36 Cu    0.02066    0.00581   -0.01474
 37 Cu    0.03568   -0.00230    0.01716
 38 Cu   -0.00150    0.00238    0.04195
 39 Cu    0.00337    0.00621    0.05104
 40 Cu   -0.00065   -0.01252   -0.07225
 41 Cu    0.01750   -0.02278   -0.07441
 42 Cu    0.01144   -0.00578   -0.03679
 43 Cu    0.00435    0.00150   -0.00510
 44 Cu    0.00665   -0.00154   -0.00376
 45 Cu    0.01749    0.00292   -0.00466
 46 Cu    0.01145    0.00322   -0.00451
 47 Cu    0.01179   -0.00303   -0.00193
 48 H     0.08951   -0.02120    0.08830
 49 H    -0.43826    0.10156   -0.26633
 50 H     0.09122    0.05319    0.02615
 51 H    -0.01536    0.01816   -0.00369
 52 H    -0.00380    0.01118    0.00199
 53 H    -0.00319   -0.00725    0.02318
 54 H    -0.00670   -0.01467    0.01100
 55 H    -0.01511   -0.03451   -0.01567
 56 H    -0.00645   -0.02046    0.01971
 57 H     0.01014   -0.00436    0.00266
 58 H     0.00253   -0.00125    0.01085
 59 H     0.00059   -0.00199    0.01235
 60 H    -0.00491    0.00301   -0.00151
 61 H    -0.00169   -0.00625    0.01669
 62 H     0.01541    0.01397    0.00331
 63 H    -0.02009    0.02345    0.02073
 64 H    -0.00098    0.00176    0.00122
 65 H    -0.00182    0.00689    0.00636
 66 O    -0.02214    0.10155    0.03060
 67 O    -0.00390    0.00114    0.00653
 68 O    -0.00435   -0.02352    0.00345
 69 O     0.01108    0.08515    0.01788
 70 O     0.00495   -0.00009   -0.00030
 71 O     0.00846   -0.00814   -0.02743
 72 O     0.00165    0.00405    0.00714
 73 O    -0.00151   -0.00570    0.00555

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       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    H       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     1.164342    1.465274   14.198594    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453550    3.679244   14.180133    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.760789    1.467515   14.203233    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029981    3.680488   14.199217    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.333113    4.376146   16.375916    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.062754    2.180777   16.362117    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.738154    4.411862   16.261752    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.488281    2.174185   16.280984    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740500    5.914164   14.191366    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025167    8.130586   14.188520    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305782    5.885607   14.218049    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588763    8.138055   14.179583    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.600562    6.625763   16.271088    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310647    8.825864   16.290370    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.032533    6.615396   16.304943    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309181    1.452828   14.194032    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593354    3.684949   14.178746    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.196245    4.416188   16.246132    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.638846    2.156698   16.307521    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167192    5.914480   14.183565    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457207    8.133229   14.176481    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.748258    8.855517   16.266493    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457144    6.637336   16.291597    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.175389    8.846198   16.252878    ( 0.0000,  0.0000,  0.0000)
  48 H      0.383847    1.860080   19.721034    ( 0.0000,  0.0000,  0.0000)
  49 H      6.665745    2.986680   17.357305    ( 0.0000,  0.0000,  0.0000)
  50 H      6.674321    2.552874   20.035793    ( 0.0000,  0.0000,  0.0000)
  51 H      3.005855    4.623664   19.659086    ( 0.0000,  0.0000,  0.0000)
  52 H      4.185419    4.479522   18.593330    ( 0.0000,  0.0000,  0.0000)
  53 H      0.736836    3.983407   19.664102    ( 0.0000,  0.0000,  0.0000)
  54 H      1.370906    4.915101   18.533270    ( 0.0000,  0.0000,  0.0000)
  55 H      4.746724    1.497053   20.275307    ( 0.0000,  0.0000,  0.0000)
  56 H      4.657049    3.075806   20.305773    ( 0.0000,  0.0000,  0.0000)
  57 H      0.366252    6.173160   19.671572    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354237    7.072036   18.570537    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095753    6.821464   20.118610    ( 0.0000,  0.0000,  0.0000)
  60 H      3.016631    8.993040   19.655078    ( 0.0000,  0.0000,  0.0000)
  61 H      4.194759    8.942319   18.581249    ( 0.0000,  0.0000,  0.0000)
  62 H      0.803654    8.463312   19.703263    ( 0.0000,  0.0000,  0.0000)
  63 H      1.349663    9.358736   18.541141    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659699    5.887958   20.073793    ( 0.0000,  0.0000,  0.0000)
  65 H      4.597605    7.612849   20.081165    ( 0.0000,  0.0000,  0.0000)
  66 O      7.588975    2.718134   19.608994    ( 0.0000,  0.0000,  0.0000)
  67 O      4.024481    4.567369   19.580813    ( 0.0000,  0.0000,  0.0000)
  68 O      1.363239    0.384738   19.545144    ( 0.0000,  0.0000,  0.0000)
  69 O      5.179421    2.309043   20.667036    ( 0.0000,  0.0000,  0.0000)
  70 O      7.493523    7.020775   19.568400    ( 0.0000,  0.0000,  0.0000)
  71 O      4.033465    8.895608   19.571816    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322353    4.852418   19.535628    ( 0.0000,  0.0000,  0.0000)
  73 O      5.100885    6.760256   20.460420    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:06:01  -4.50   +inf  -270.270579    3             
iter:   2  17:07:05  -5.45  -3.57  -270.270124    3             
iter:   3  17:08:09  -5.97  -3.67  -270.269389    2             
iter:   4  17:09:12  -4.95  -3.81  -270.269475    3             
iter:   5  17:10:16  -5.89  -3.91  -270.268894    3             
iter:   6  17:11:20  -5.90  -4.14  -270.268766    2             
iter:   7  17:12:23  -6.18  -4.38  -270.268737    2             
iter:   8  17:13:27  -6.81  -4.41  -270.268690    2             
iter:   9  17:14:30  -6.35  -4.52  -270.268723    2             
iter:  10  17:15:34  -8.18  -4.79  -270.268707    2             

Converged after 10 iterations.

Dipole moment: (40.856477, -2.591468, 0.056768) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -610.160721
Potential:     +456.778547
External:        +0.000000
XC:            -127.594339
Entropy (-ST):   -0.519349
Local:          +10.967480
--------------------------
Free energy:   -270.528382
Extrapolated:  -270.268707

Fermi level: -2.27863

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53789    0.23260
  0   296     -2.50548    0.22656
  0   297     -2.36236    0.17447
  0   298     -2.03847    0.02076

  1   295     -2.61309    0.24148
  1   296     -2.56012    0.23587
  1   297     -2.45629    0.21382
  1   298     -2.38315    0.18496



Forces in eV/Ang:
  0 Cu    0.00276   -0.00326    0.03600
  1 Cu   -0.00464   -0.00276    0.05089
  2 Cu    0.00208   -0.00088    0.03936
  3 Cu    0.00068   -0.00172    0.03021
  4 Cu    0.01115   -0.01675   -0.05135
  5 Cu    0.01011    0.01040    0.03615
  6 Cu   -0.01253   -0.03027   -0.04131
  7 Cu    0.00037   -0.02030   -0.06129
  8 Cu    0.00607   -0.00207    0.00124
  9 Cu    0.00941   -0.00408   -0.00688
 10 Cu    0.01746    0.00106    0.00705
 11 Cu   -0.00089   -0.00445   -0.01305
 12 Cu   -0.00383    0.04782   -0.04440
 13 Cu    0.04233    0.01544    0.03086
 14 Cu    0.00098    0.00116   -0.01102
 15 Cu    0.02056   -0.00302   -0.00739
 16 Cu   -0.00208    0.00202    0.04884
 17 Cu    0.00809   -0.00069    0.03983
 18 Cu    0.00623    0.00374    0.03311
 19 Cu   -0.00990    0.00095    0.04120
 20 Cu   -0.00577   -0.06124   -0.00901
 21 Cu    0.01405   -0.00863   -0.03301
 22 Cu   -0.01770    0.01059   -0.06646
 23 Cu    0.00498   -0.00287   -0.00105
 24 Cu    0.00587   -0.00151   -0.00608
 25 Cu    0.00328   -0.00214   -0.00298
 26 Cu    0.00680   -0.00227   -0.00456
 27 Cu    0.01373   -0.00092   -0.00599
 28 Cu    0.01317   -0.01131   -0.01056
 29 Cu    0.00331    0.00365   -0.00821
 30 Cu   -0.00365    0.00192    0.04854
 31 Cu    0.00442   -0.00104    0.04155
 32 Cu    0.01491   -0.00107   -0.07784
 33 Cu    0.01494   -0.03106   -0.09880
 34 Cu    0.00715   -0.00328    0.00075
 35 Cu    0.00812   -0.00551   -0.00027
 36 Cu    0.01932    0.00681   -0.01678
 37 Cu    0.03414   -0.00098    0.01657
 38 Cu   -0.00159    0.00244    0.04194
 39 Cu    0.00342    0.00612    0.05098
 40 Cu   -0.00047   -0.01271   -0.07287
 41 Cu    0.01770   -0.02301   -0.07515
 42 Cu    0.01149   -0.00574   -0.03716
 43 Cu    0.00536    0.00152   -0.00608
 44 Cu    0.00623   -0.00181   -0.00464
 45 Cu    0.01724    0.00321   -0.00992
 46 Cu    0.01143    0.00506   -0.00579
 47 Cu    0.01165   -0.00433   -0.00510
 48 H    -0.02603    0.17287    0.05577
 49 H    -0.43532    0.09684   -0.26121
 50 H    -0.00617    0.04646    0.06878
 51 H    -0.00341    0.01752   -0.00465
 52 H    -0.00582    0.01323    0.01070
 53 H    -0.00530   -0.00107    0.02665
 54 H    -0.00608   -0.01273    0.00599
 55 H     0.06430    0.11205    0.06007
 56 H    -0.06275    0.06842   -0.01604
 57 H     0.00738   -0.00180    0.00273
 58 H    -0.00036   -0.00056   -0.00364
 59 H     0.00208   -0.00519    0.01079
 60 H     0.01466    0.00240   -0.00277
 61 H     0.00866   -0.00282   -0.04391
 62 H    -0.01567   -0.03076    0.01296
 63 H    -0.02119    0.02449    0.00262
 64 H    -0.00220   -0.00567   -0.00147
 65 H     0.00286   -0.00100    0.00659
 66 O     0.21503   -0.11120    0.01051
 67 O    -0.02290    0.01506   -0.00741
 68 O     0.02542    0.04501    0.01714
 69 O    -0.02913   -0.18927   -0.01571
 70 O     0.00891   -0.00660    0.01706
 71 O    -0.01936    0.00413    0.05181
 72 O     0.00508   -0.00023    0.01283
 73 O    -0.00341    0.01138    0.00839

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    H       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     1.164320    1.465269   14.198593    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453566    3.679228   14.180107    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.760801    1.467497   14.203220    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029968    3.680459   14.199181    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.333100    4.376238   16.375762    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.062735    2.180783   16.362047    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.738133    4.411862   16.261706    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.488281    2.174156   16.280927    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740503    5.914156   14.191367    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025172    8.130580   14.188498    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305781    5.885611   14.218021    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588768    8.138058   14.179575    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.600591    6.625795   16.271060    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310645    8.825834   16.290323    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.032510    6.615416   16.304907    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309190    1.452819   14.194044    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593366    3.684918   14.178742    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.196235    4.416189   16.246104    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.638810    2.156735   16.307552    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167198    5.914482   14.183552    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457204    8.133217   14.176452    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.748252    8.855496   16.266433    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457153    6.637332   16.291579    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.175387    8.846173   16.252832    ( 0.0000,  0.0000,  0.0000)
  48 H      0.383131    1.861569   19.720636    ( 0.0000,  0.0000,  0.0000)
  49 H      6.665892    2.987125   17.357228    ( 0.0000,  0.0000,  0.0000)
  50 H      6.673771    2.552825   20.036146    ( 0.0000,  0.0000,  0.0000)
  51 H      3.005962    4.623513   19.659018    ( 0.0000,  0.0000,  0.0000)
  52 H      4.185436    4.479572   18.593355    ( 0.0000,  0.0000,  0.0000)
  53 H      0.736816    3.983418   19.664204    ( 0.0000,  0.0000,  0.0000)
  54 H      1.370990    4.915004   18.533299    ( 0.0000,  0.0000,  0.0000)
  55 H      4.747589    1.498257   20.275892    ( 0.0000,  0.0000,  0.0000)
  56 H      4.656610    3.076552   20.305519    ( 0.0000,  0.0000,  0.0000)
  57 H      0.366271    6.173146   19.671589    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354229    7.072045   18.570454    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095767    6.821405   20.118677    ( 0.0000,  0.0000,  0.0000)
  60 H      3.016911    8.993213   19.655138    ( 0.0000,  0.0000,  0.0000)
  61 H      4.194863    8.942341   18.580727    ( 0.0000,  0.0000,  0.0000)
  62 H      0.803495    8.462955   19.703368    ( 0.0000,  0.0000,  0.0000)
  63 H      1.349759    9.358648   18.541009    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659704    5.887886   20.073744    ( 0.0000,  0.0000,  0.0000)
  65 H      4.597616    7.612833   20.081209    ( 0.0000,  0.0000,  0.0000)
  66 O      7.591020    2.716515   19.608848    ( 0.0000,  0.0000,  0.0000)
  67 O      4.024350    4.567256   19.580674    ( 0.0000,  0.0000,  0.0000)
  68 O      1.363531    0.385232   19.545208    ( 0.0000,  0.0000,  0.0000)
  69 O      5.179258    2.306858   20.666799    ( 0.0000,  0.0000,  0.0000)
  70 O      7.493577    7.020690   19.568568    ( 0.0000,  0.0000,  0.0000)
  71 O      4.033325    8.895705   19.572396    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322432    4.852342   19.535727    ( 0.0000,  0.0000,  0.0000)
  73 O      5.100825    6.760365   20.460478    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:18:49  -5.12   +inf  -270.270471    3             
iter:   2  17:19:52  -5.96  -3.86  -270.270012    2             
iter:   3  17:20:56  -6.49  -3.92  -270.269864    2             
iter:   4  17:22:00  -5.19  -4.15  -270.269966    3             
iter:   5  17:23:03  -5.93  -4.25  -270.269574    2             
iter:   6  17:24:07  -6.37  -4.59  -270.269571    2             
iter:   7  17:25:10  -6.90  -4.69  -270.269580    2             
iter:   8  17:26:14  -7.88  -4.87  -270.269581    2             

Converged after 8 iterations.

Dipole moment: (40.774504, -2.587073, 0.056628) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -610.103333
Potential:     +456.733314
External:        +0.000000
XC:            -127.611360
Entropy (-ST):   -0.519331
Local:          +10.971464
--------------------------
Free energy:   -270.529246
Extrapolated:  -270.269581

Fermi level: -2.27859

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53777    0.23258
  0   296     -2.50537    0.22654
  0   297     -2.36228    0.17445
  0   298     -2.03850    0.02078

  1   295     -2.61308    0.24148
  1   296     -2.56012    0.23587
  1   297     -2.45627    0.21382
  1   298     -2.38314    0.18498



Forces in eV/Ang:
  0 Cu    0.00254   -0.00384    0.03584
  1 Cu   -0.00469   -0.00266    0.05035
  2 Cu    0.00220   -0.00132    0.03948
  3 Cu    0.00059   -0.00164    0.02986
  4 Cu    0.01121   -0.01661   -0.05029
  5 Cu    0.00994    0.01004    0.03728
  6 Cu   -0.01261   -0.03040   -0.03983
  7 Cu    0.00050   -0.02034   -0.05956
  8 Cu    0.00680   -0.00271    0.00327
  9 Cu    0.00931   -0.00560   -0.00653
 10 Cu    0.01719    0.00044    0.00852
 11 Cu   -0.00013   -0.00506   -0.01278
 12 Cu   -0.00239    0.04617   -0.04142
 13 Cu    0.04050    0.01524    0.03053
 14 Cu    0.00091   -0.00186   -0.00953
 15 Cu    0.01971   -0.00258   -0.00480
 16 Cu   -0.00230    0.00238    0.04888
 17 Cu    0.00823   -0.00052    0.04021
 18 Cu    0.00620    0.00422    0.03339
 19 Cu   -0.01019    0.00091    0.04131
 20 Cu   -0.00535   -0.06098   -0.00893
 21 Cu    0.01367   -0.00861   -0.03300
 22 Cu   -0.01735    0.01091   -0.06655
 23 Cu    0.00531   -0.00310   -0.00147
 24 Cu    0.00607    0.00033   -0.00594
 25 Cu    0.00345   -0.00284   -0.00317
 26 Cu    0.00655   -0.00059   -0.00446
 27 Cu    0.01247   -0.00151   -0.00309
 28 Cu    0.01327   -0.00982   -0.00900
 29 Cu    0.00433    0.00346   -0.00648
 30 Cu   -0.00355    0.00155    0.04823
 31 Cu    0.00456   -0.00115    0.04126
 32 Cu    0.01498   -0.00162   -0.07630
 33 Cu    0.01502   -0.03094   -0.09811
 34 Cu    0.00697   -0.00407    0.00137
 35 Cu    0.00745   -0.00596    0.00057
 36 Cu    0.01859    0.00327   -0.01375
 37 Cu    0.03661   -0.00055    0.01492
 38 Cu   -0.00133    0.00282    0.04258
 39 Cu    0.00357    0.00619    0.05138
 40 Cu   -0.00049   -0.01271   -0.07282
 41 Cu    0.01729   -0.02322   -0.07516
 42 Cu    0.01156   -0.00537   -0.03734
 43 Cu    0.00513    0.00113   -0.00682
 44 Cu    0.00643    0.00015   -0.00409
 45 Cu    0.01723    0.00517   -0.00528
 46 Cu    0.01170    0.00479   -0.00419
 47 Cu    0.01191   -0.00115   -0.00185
 48 H     0.04794    0.04183    0.07077
 49 H    -0.43613    0.09822   -0.26098
 50 H     0.05499    0.05174    0.03704
 51 H    -0.01272    0.02127   -0.00400
 52 H    -0.00517    0.01783    0.00385
 53 H    -0.00418   -0.00542    0.02549
 54 H    -0.00787   -0.01302    0.00805
 55 H     0.00257    0.00194    0.00620
 56 H    -0.01614   -0.00154    0.01698
 57 H     0.01010   -0.00378    0.00301
 58 H     0.00209   -0.00048    0.00512
 59 H     0.00192   -0.00354    0.01116
 60 H    -0.00057    0.00193   -0.00219
 61 H     0.00006   -0.00480   -0.00283
 62 H     0.00596   -0.00226    0.00637
 63 H    -0.01924    0.02329    0.01005
 64 H     0.00131    0.00262    0.00176
 65 H     0.00034    0.00557    0.00407
 66 O     0.05904    0.03096    0.03022
 67 O    -0.00803   -0.00181    0.00511
 68 O     0.00948   -0.00243    0.01037
 69 O    -0.00029    0.02064    0.00206
 70 O     0.00697   -0.00334    0.00625
 71 O    -0.00056   -0.00772   -0.00311
 72 O     0.00222   -0.00041    0.00961
 73 O    -0.00021   -0.00072    0.00550

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    H       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     1.164282    1.465250   14.198620    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453601    3.679169   14.180055    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.760821    1.467447   14.203213    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029952    3.680383   14.199104    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.333094    4.376417   16.375461    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.062658    2.180790   16.361880    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.738081    4.411815   16.261625    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.488266    2.174096   16.280839    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740515    5.914132   14.191365    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025187    8.130595   14.188451    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305780    5.885610   14.217957    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588776    8.138092   14.179558    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.600638    6.625861   16.271041    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310641    8.825788   16.290240    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.032474    6.615458   16.304853    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309207    1.452786   14.194081    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593382    3.684840   14.178748    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.196198    4.416136   16.246088    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.638764    2.156827   16.307596    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167208    5.914479   14.183511    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457198    8.133219   14.176396    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.748236    8.855479   16.266367    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457176    6.637318   16.291563    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.175387    8.846166   16.252778    ( 0.0000,  0.0000,  0.0000)
  48 H      0.382651    1.862912   19.719949    ( 0.0000,  0.0000,  0.0000)
  49 H      6.666255    2.988150   17.357080    ( 0.0000,  0.0000,  0.0000)
  50 H      6.673469    2.552793   20.036451    ( 0.0000,  0.0000,  0.0000)
  51 H      3.006068    4.623224   19.658873    ( 0.0000,  0.0000,  0.0000)
  52 H      4.185485    4.479749   18.593307    ( 0.0000,  0.0000,  0.0000)
  53 H      0.736790    3.983377   19.664416    ( 0.0000,  0.0000,  0.0000)
  54 H      1.371158    4.914781   18.533394    ( 0.0000,  0.0000,  0.0000)
  55 H      4.748610    1.499300   20.276398    ( 0.0000,  0.0000,  0.0000)
  56 H      4.656325    3.077178   20.305448    ( 0.0000,  0.0000,  0.0000)
  57 H      0.366355    6.173083   19.671632    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354251    7.072069   18.570402    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095795    6.821293   20.118834    ( 0.0000,  0.0000,  0.0000)
  60 H      3.017310    8.993600   19.655283    ( 0.0000,  0.0000,  0.0000)
  61 H      4.194967    8.942361   18.580175    ( 0.0000,  0.0000,  0.0000)
  62 H      0.803469    8.462590   19.703506    ( 0.0000,  0.0000,  0.0000)
  63 H      1.350011    9.358422   18.540822    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659770    5.887848   20.073681    ( 0.0000,  0.0000,  0.0000)
  65 H      4.597603    7.612894   20.081269    ( 0.0000,  0.0000,  0.0000)
  66 O      7.593237    2.715047   19.608818    ( 0.0000,  0.0000,  0.0000)
  67 O      4.024277    4.566736   19.580553    ( 0.0000,  0.0000,  0.0000)
  68 O      1.363945    0.385616   19.545247    ( 0.0000,  0.0000,  0.0000)
  69 O      5.179344    2.305105   20.666539    ( 0.0000,  0.0000,  0.0000)
  70 O      7.493673    7.020545   19.568782    ( 0.0000,  0.0000,  0.0000)
  71 O      4.033304    8.895743   19.572864    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322569    4.852166   19.535905    ( 0.0000,  0.0000,  0.0000)
  73 O      5.100741    6.760428   20.460562    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:28:18  -5.07   +inf  -270.269669    2             
iter:   2  17:29:22  -5.93  -3.83  -270.269442    2             
iter:   3  17:30:25  -6.44  -3.94  -270.269104    2             
iter:   4  17:31:29  -5.14  -4.13  -270.269361    2             
iter:   5  17:32:33  -5.98  -4.27  -270.268930    2             
iter:   6  17:33:36  -6.35  -4.59  -270.268880    2             
iter:   7  17:34:40  -6.61  -4.73  -270.268884    2             
iter:   8  17:35:43  -7.81  -4.88  -270.268879    2             

Converged after 8 iterations.

Dipole moment: (40.686651, -2.583400, 0.057617) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.965301
Potential:     +456.618331
External:        +0.000000
XC:            -127.634518
Entropy (-ST):   -0.519369
Local:          +10.972294
--------------------------
Free energy:   -270.528564
Extrapolated:  -270.268879

Fermi level: -2.27818

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53740    0.23259
  0   296     -2.50496    0.22655
  0   297     -2.36187    0.17445
  0   298     -2.03797    0.02075

  1   295     -2.61264    0.24148
  1   296     -2.55961    0.23586
  1   297     -2.45574    0.21379
  1   298     -2.38270    0.18496



Forces in eV/Ang:
  0 Cu    0.00271   -0.00404    0.03562
  1 Cu   -0.00477   -0.00268    0.05082
  2 Cu    0.00212   -0.00169    0.03893
  3 Cu    0.00070   -0.00164    0.02998
  4 Cu    0.01116   -0.01697   -0.05192
  5 Cu    0.01019    0.01007    0.03619
  6 Cu   -0.01244   -0.03040   -0.04166
  7 Cu    0.00034   -0.02062   -0.06134
  8 Cu    0.00655   -0.00232    0.00171
  9 Cu    0.00863   -0.00453   -0.00673
 10 Cu    0.01690    0.00088    0.00646
 11 Cu   -0.00049   -0.00447   -0.01346
 12 Cu   -0.00397    0.04470   -0.04224
 13 Cu    0.04281    0.01562    0.03150
 14 Cu    0.00045   -0.00111   -0.01165
 15 Cu    0.01985   -0.00209   -0.00737
 16 Cu   -0.00208    0.00282    0.04836
 17 Cu    0.00823   -0.00075    0.03899
 18 Cu    0.00608    0.00450    0.03250
 19 Cu   -0.01001    0.00094    0.04058
 20 Cu   -0.00581   -0.06138   -0.00954
 21 Cu    0.01410   -0.00817   -0.03392
 22 Cu   -0.01776    0.01089   -0.06716
 23 Cu    0.00500   -0.00245   -0.00234
 24 Cu    0.00565   -0.00135   -0.00734
 25 Cu    0.00343   -0.00189   -0.00392
 26 Cu    0.00694   -0.00206   -0.00527
 27 Cu    0.01376   -0.00059   -0.00631
 28 Cu    0.01418   -0.00811   -0.00980
 29 Cu    0.00362    0.00340   -0.00923
 30 Cu   -0.00363    0.00114    0.04849
 31 Cu    0.00454   -0.00101    0.04133
 32 Cu    0.01488   -0.00126   -0.07772
 33 Cu    0.01490   -0.03128   -0.09894
 34 Cu    0.00748   -0.00322    0.00104
 35 Cu    0.00841   -0.00577   -0.00118
 36 Cu    0.02081    0.00482   -0.01681
 37 Cu    0.03439   -0.00169    0.01419
 38 Cu   -0.00143    0.00326    0.04122
 39 Cu    0.00337    0.00602    0.05004
 40 Cu   -0.00044   -0.01274   -0.07361
 41 Cu    0.01775   -0.02290   -0.07579
 42 Cu    0.01153   -0.00541   -0.03792
 43 Cu    0.00530    0.00145   -0.00673
 44 Cu    0.00634   -0.00116   -0.00491
 45 Cu    0.01821    0.00501   -0.00608
 46 Cu    0.01114    0.00402   -0.00747
 47 Cu    0.01018   -0.00130   -0.00378
 48 H     0.12389   -0.08764    0.08986
 49 H    -0.43507    0.09540   -0.26080
 50 H     0.11680    0.05313    0.00822
 51 H    -0.01986    0.02051   -0.00307
 52 H    -0.00460    0.01633   -0.00183
 53 H     0.00023   -0.01042    0.02421
 54 H    -0.00814   -0.01349    0.01133
 55 H    -0.04926   -0.09616   -0.04242
 56 H     0.02184   -0.06119    0.04256
 57 H     0.01206   -0.00553    0.00350
 58 H     0.00372   -0.00102    0.01463
 59 H     0.00035   -0.00259    0.01196
 60 H    -0.01477    0.00239   -0.00013
 61 H    -0.00588   -0.00678    0.03501
 62 H     0.02508    0.02459    0.00206
 63 H    -0.01838    0.02372    0.01890
 64 H     0.00283    0.00812    0.00470
 65 H    -0.00286    0.01010    0.00251
 66 O    -0.08877    0.16027    0.04422
 67 O     0.00061   -0.00449    0.01276
 68 O    -0.00720   -0.03834    0.00694
 69 O     0.02255    0.19099    0.02093
 70 O     0.00394   -0.00078   -0.00334
 71 O     0.02054   -0.01075   -0.04470
 72 O     0.00127    0.00336    0.00727
 73 O     0.00199   -0.01040    0.00339

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    H       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     1.164278    1.465248   14.198621    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453602    3.679164   14.180050    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.760822    1.467443   14.203208    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029950    3.680376   14.199094    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.333091    4.376431   16.375430    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.062655    2.180792   16.361866    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.738074    4.411808   16.261612    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.488264    2.174091   16.280826    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740515    5.914131   14.191361    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025187    8.130594   14.188442    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305780    5.885611   14.217948    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588778    8.138093   14.179554    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.600645    6.625869   16.271034    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310643    8.825789   16.290231    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.032470    6.615462   16.304841    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309210    1.452784   14.194085    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593386    3.684832   14.178744    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.196200    4.416131   16.246082    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.638757    2.156834   16.307598    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167209    5.914479   14.183506    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457198    8.133218   14.176388    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.748237    8.855479   16.266362    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457177    6.637315   16.291553    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.175383    8.846168   16.252770    ( 0.0000,  0.0000,  0.0000)
  48 H      0.382896    1.862547   19.719945    ( 0.0000,  0.0000,  0.0000)
  49 H      6.666290    2.988252   17.357063    ( 0.0000,  0.0000,  0.0000)
  50 H      6.673679    2.552801   20.036368    ( 0.0000,  0.0000,  0.0000)
  51 H      3.006049    4.623195   19.658861    ( 0.0000,  0.0000,  0.0000)
  52 H      4.185492    4.479766   18.593279    ( 0.0000,  0.0000,  0.0000)
  53 H      0.736802    3.983355   19.664433    ( 0.0000,  0.0000,  0.0000)
  54 H      1.371173    4.914757   18.533415    ( 0.0000,  0.0000,  0.0000)
  55 H      4.748507    1.499018   20.276261    ( 0.0000,  0.0000,  0.0000)
  56 H      4.656450    3.077004   20.305549    ( 0.0000,  0.0000,  0.0000)
  57 H      0.366372    6.173069   19.671638    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354260    7.072071   18.570432    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095794    6.821284   20.118852    ( 0.0000,  0.0000,  0.0000)
  60 H      3.017295    8.993641   19.655305    ( 0.0000,  0.0000,  0.0000)
  61 H      4.194951    8.942355   18.580268    ( 0.0000,  0.0000,  0.0000)
  62 H      0.803545    8.462659   19.703501    ( 0.0000,  0.0000,  0.0000)
  63 H      1.350042    9.358398   18.540835    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659785    5.887867   20.073686    ( 0.0000,  0.0000,  0.0000)
  65 H      4.597590    7.612920   20.081268    ( 0.0000,  0.0000,  0.0000)
  66 O      7.592885    2.715413   19.608875    ( 0.0000,  0.0000,  0.0000)
  67 O      4.024308    4.566653   19.580576    ( 0.0000,  0.0000,  0.0000)
  68 O      1.363925    0.385503   19.545233    ( 0.0000,  0.0000,  0.0000)
  69 O      5.179452    2.305616   20.666586    ( 0.0000,  0.0000,  0.0000)
  70 O      7.493673    7.020541   19.568767    ( 0.0000,  0.0000,  0.0000)
  71 O      4.033382    8.895727   19.572738    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322578    4.852158   19.535915    ( 0.0000,  0.0000,  0.0000)
  73 O      5.100742    6.760395   20.460561    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:37:47  -5.14   +inf  -270.270676    2             
iter:   2  17:38:51  -5.63  -3.81  -270.269802    2             
iter:   3  17:39:55  -6.34  -3.92  -270.269406    2             
iter:   4  17:40:58  -5.81  -4.51  -270.269205    2             
iter:   5  17:42:02  -6.74  -4.83  -270.269208    2             
iter:   6  17:43:05  -7.64  -4.94  -270.269209    2             

Converged after 6 iterations.

Dipole moment: (40.701800, -2.586712, 0.056888) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.956089
Potential:     +456.611475
External:        +0.000000
XC:            -127.631935
Entropy (-ST):   -0.519346
Local:          +10.967013
--------------------------
Free energy:   -270.528882
Extrapolated:  -270.269209

Fermi level: -2.27817

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53736    0.23258
  0   296     -2.50494    0.22654
  0   297     -2.36184    0.17444
  0   298     -2.03803    0.02077

  1   295     -2.61262    0.24148
  1   296     -2.55960    0.23586
  1   297     -2.45587    0.21383
  1   298     -2.38275    0.18499



Forces in eV/Ang:
  0 Cu    0.00259   -0.00466    0.03702
  1 Cu   -0.00477   -0.00172    0.05217
  2 Cu    0.00218   -0.00234    0.04028
  3 Cu    0.00067   -0.00070    0.03129
  4 Cu    0.01113   -0.01561   -0.05070
  5 Cu    0.01012    0.01007    0.03732
  6 Cu   -0.01242   -0.02905   -0.04029
  7 Cu    0.00037   -0.02063   -0.06006
  8 Cu    0.00666   -0.00178    0.00200
  9 Cu    0.00884   -0.00346   -0.00642
 10 Cu    0.01688    0.00138    0.00712
 11 Cu   -0.00039   -0.00335   -0.01284
 12 Cu   -0.00388    0.04667   -0.04299
 13 Cu    0.04219    0.01621    0.03175
 14 Cu    0.00092   -0.00016   -0.01000
 15 Cu    0.01939   -0.00140   -0.00480
 16 Cu   -0.00208    0.00338    0.04997
 17 Cu    0.00834   -0.00166    0.04060
 18 Cu    0.00606    0.00515    0.03405
 19 Cu   -0.01006    0.00001    0.04206
 20 Cu   -0.00567   -0.06268   -0.00864
 21 Cu    0.01409   -0.00826   -0.03267
 22 Cu   -0.01769    0.01087   -0.06588
 23 Cu    0.00517   -0.00330   -0.00162
 24 Cu    0.00568   -0.00243   -0.00636
 25 Cu    0.00346   -0.00252   -0.00339
 26 Cu    0.00687   -0.00328   -0.00461
 27 Cu    0.01345   -0.00158   -0.00641
 28 Cu    0.01412   -0.00907   -0.00913
 29 Cu    0.00367    0.00252   -0.00900
 30 Cu   -0.00356    0.00059    0.04961
 31 Cu    0.00457   -0.00008    0.04269
 32 Cu    0.01494   -0.00137   -0.07661
 33 Cu    0.01490   -0.02982   -0.09766
 34 Cu    0.00735   -0.00259    0.00155
 35 Cu    0.00816   -0.00456   -0.00054
 36 Cu    0.02008    0.00521   -0.01535
 37 Cu    0.03525   -0.00103    0.01714
 38 Cu   -0.00141    0.00391    0.04283
 39 Cu    0.00332    0.00513    0.05158
 40 Cu   -0.00045   -0.01409   -0.07251
 41 Cu    0.01765   -0.02439   -0.07462
 42 Cu    0.01147   -0.00536   -0.03695
 43 Cu    0.00510    0.00069   -0.00624
 44 Cu    0.00641   -0.00220   -0.00424
 45 Cu    0.01791    0.00409   -0.00744
 46 Cu    0.01137    0.00337   -0.00716
 47 Cu    0.01043   -0.00197   -0.00375
 48 H     0.10585   -0.05906    0.08738
 49 H    -0.43493    0.09481   -0.26019
 50 H     0.10378    0.05212    0.01406
 51 H    -0.01818    0.02039   -0.00283
 52 H    -0.00529    0.01587    0.00018
 53 H     0.00095   -0.00986    0.02407
 54 H    -0.00818   -0.01367    0.01086
 55 H    -0.03722   -0.07053   -0.03027
 56 H     0.01166   -0.04581    0.03592
 57 H     0.01127   -0.00498    0.00356
 58 H     0.00322   -0.00114    0.01331
 59 H     0.00079   -0.00246    0.01189
 60 H    -0.01211    0.00228    0.00001
 61 H    -0.00370   -0.00572    0.02725
 62 H     0.02010    0.01915    0.00404
 63 H    -0.01922    0.02516    0.01743
 64 H     0.00218    0.00694    0.00484
 65 H    -0.00190    0.00903    0.00333
 66 O    -0.06850    0.14110    0.04389
 67 O    -0.00399   -0.00071    0.00883
 68 O    -0.00887   -0.02538    0.00871
 69 O     0.01394    0.15936    0.02078
 70 O     0.00303   -0.00125   -0.00236
 71 O     0.02041   -0.00476   -0.03544
 72 O     0.00335    0.00229    0.00769
 73 O     0.00169   -0.00632    0.00471

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    H       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     1.164271    1.465246   14.198624    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453606    3.679158   14.180039    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.760825    1.467435   14.203201    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029947    3.680365   14.199077    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.333085    4.376463   16.375367    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.062646    2.180797   16.361837    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.738062    4.411798   16.261591    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.488258    2.174084   16.280807    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740518    5.914126   14.191357    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025189    8.130588   14.188428    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305781    5.885612   14.217931    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588781    8.138092   14.179549    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.600659    6.625883   16.271018    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310647    8.825788   16.290214    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.032461    6.615467   16.304819    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309215    1.452781   14.194094    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593393    3.684819   14.178740    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.196201    4.416121   16.246073    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.638744    2.156850   16.307609    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167211    5.914477   14.183498    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457197    8.133212   14.176375    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.748238    8.855475   16.266350    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457180    6.637305   16.291536    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.175374    8.846170   16.252756    ( 0.0000,  0.0000,  0.0000)
  48 H      0.383331    1.861902   19.719928    ( 0.0000,  0.0000,  0.0000)
  49 H      6.666363    2.988456   17.357031    ( 0.0000,  0.0000,  0.0000)
  50 H      6.674061    2.552812   20.036218    ( 0.0000,  0.0000,  0.0000)
  51 H      3.006017    4.623138   19.658837    ( 0.0000,  0.0000,  0.0000)
  52 H      4.185505    4.479797   18.593230    ( 0.0000,  0.0000,  0.0000)
  53 H      0.736829    3.983311   19.664467    ( 0.0000,  0.0000,  0.0000)
  54 H      1.371204    4.914708   18.533455    ( 0.0000,  0.0000,  0.0000)
  55 H      4.748338    1.498529   20.276023    ( 0.0000,  0.0000,  0.0000)
  56 H      4.656669    3.076700   20.305731    ( 0.0000,  0.0000,  0.0000)
  57 H      0.366405    6.173044   19.671650    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354278    7.072073   18.570491    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095792    6.821268   20.118890    ( 0.0000,  0.0000,  0.0000)
  60 H      3.017273    8.993723   19.655349    ( 0.0000,  0.0000,  0.0000)
  61 H      4.194927    8.942346   18.580430    ( 0.0000,  0.0000,  0.0000)
  62 H      0.803680    8.462782   19.703498    ( 0.0000,  0.0000,  0.0000)
  63 H      1.350104    9.358353   18.540855    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659813    5.887902   20.073696    ( 0.0000,  0.0000,  0.0000)
  65 H      4.597567    7.612968   20.081267    ( 0.0000,  0.0000,  0.0000)
  66 O      7.592240    2.716087   19.608988    ( 0.0000,  0.0000,  0.0000)
  67 O      4.024356    4.566498   19.580610    ( 0.0000,  0.0000,  0.0000)
  68 O      1.363879    0.385317   19.545212    ( 0.0000,  0.0000,  0.0000)
  69 O      5.179641    2.306548   20.666678    ( 0.0000,  0.0000,  0.0000)
  70 O      7.493670    7.020529   19.568739    ( 0.0000,  0.0000,  0.0000)
  71 O      4.033538    8.895712   19.572513    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322602    4.852138   19.535936    ( 0.0000,  0.0000,  0.0000)
  73 O      5.100743    6.760340   20.460564    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:44:47  -5.19   +inf  -270.270753    2             
iter:   2  17:45:51  -5.53  -3.76  -270.270446    2             
iter:   3  17:46:54  -6.35  -3.81  -270.269721    2             
iter:   4  17:47:58  -5.48  -4.45  -270.269648    2             
iter:   5  17:49:02  -6.92  -4.59  -270.269583    2             
iter:   6  17:50:05  -7.00  -4.77  -270.269551    2             
iter:   7  17:51:09  -6.89  -4.87  -270.269553    2             
iter:   8  17:52:12  -7.96  -5.18  -270.269554    2             

Converged after 8 iterations.

Dipole moment: (40.728542, -2.592478, 0.056930) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -610.044302
Potential:     +456.686024
External:        +0.000000
XC:            -127.618215
Entropy (-ST):   -0.519340
Local:          +10.966609
--------------------------
Free energy:   -270.529224
Extrapolated:  -270.269554

Fermi level: -2.27850

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53765    0.23258
  0   296     -2.50526    0.22654
  0   297     -2.36216    0.17443
  0   298     -2.03839    0.02077

  1   295     -2.61297    0.24148
  1   296     -2.55998    0.23587
  1   297     -2.45613    0.21381
  1   298     -2.38305    0.18497



Forces in eV/Ang:
  0 Cu    0.00249   -0.00466    0.03578
  1 Cu   -0.00466   -0.00175    0.05033
  2 Cu    0.00227   -0.00213    0.03933
  3 Cu    0.00056   -0.00079    0.02983
  4 Cu    0.01109   -0.01534   -0.05102
  5 Cu    0.00979    0.00995    0.03688
  6 Cu   -0.01238   -0.02910   -0.04045
  7 Cu    0.00054   -0.02053   -0.06017
  8 Cu    0.00683   -0.00213    0.00192
  9 Cu    0.00897   -0.00378   -0.00723
 10 Cu    0.01713    0.00108    0.00730
 11 Cu   -0.00011   -0.00343   -0.01336
 12 Cu   -0.00315    0.04710   -0.04302
 13 Cu    0.04117    0.01570    0.03024
 14 Cu    0.00122   -0.00004   -0.01004
 15 Cu    0.01962   -0.00200   -0.00434
 16 Cu   -0.00221    0.00320    0.04878
 17 Cu    0.00822   -0.00155    0.04012
 18 Cu    0.00623    0.00507    0.03325
 19 Cu   -0.01014   -0.00005    0.04115
 20 Cu   -0.00530   -0.06245   -0.00950
 21 Cu    0.01371   -0.00838   -0.03359
 22 Cu   -0.01729    0.01097   -0.06695
 23 Cu    0.00513   -0.00344   -0.00218
 24 Cu    0.00596   -0.00131   -0.00632
 25 Cu    0.00359   -0.00298   -0.00371
 26 Cu    0.00654   -0.00245   -0.00528
 27 Cu    0.01254   -0.00191   -0.00544
 28 Cu    0.01324   -0.01010   -0.00938
 29 Cu    0.00416    0.00285   -0.00818
 30 Cu   -0.00357    0.00074    0.04804
 31 Cu    0.00455   -0.00015    0.04122
 32 Cu    0.01508   -0.00168   -0.07685
 33 Cu    0.01495   -0.02964   -0.09861
 34 Cu    0.00690   -0.00341    0.00062
 35 Cu    0.00752   -0.00418   -0.00095
 36 Cu    0.01893    0.00504   -0.01486
 37 Cu    0.03582   -0.00056    0.01704
 38 Cu   -0.00144    0.00366    0.04249
 39 Cu    0.00352    0.00529    0.05121
 40 Cu   -0.00054   -0.01413   -0.07331
 41 Cu    0.01731   -0.02470   -0.07572
 42 Cu    0.01147   -0.00521   -0.03776
 43 Cu    0.00515    0.00057   -0.00711
 44 Cu    0.00646   -0.00160   -0.00449
 45 Cu    0.01750    0.00394   -0.00783
 46 Cu    0.01160    0.00418   -0.00585
 47 Cu    0.01160   -0.00218   -0.00365
 48 H     0.07326   -0.00300    0.07948
 49 H    -0.43480    0.09605   -0.25976
 50 H     0.07744    0.05121    0.02679
 51 H    -0.01489    0.02029   -0.00284
 52 H    -0.00558    0.01607    0.00341
 53 H    -0.00045   -0.00843    0.02474
 54 H    -0.00812   -0.01356    0.01039
 55 H    -0.01187   -0.02285   -0.00668
 56 H    -0.00800   -0.01550    0.02223
 57 H     0.01058   -0.00450    0.00334
 58 H     0.00276   -0.00120    0.01061
 59 H     0.00107   -0.00272    0.01163
 60 H    -0.00507    0.00169   -0.00078
 61 H    -0.00105   -0.00504    0.01176
 62 H     0.01249    0.00830    0.00596
 63 H    -0.01930    0.02476    0.01507
 64 H     0.00100    0.00408    0.00388
 65 H     0.00008    0.00603    0.00419
 66 O    -0.00204    0.08165    0.03742
 67 O    -0.00818    0.00247    0.00446
 68 O    -0.00155   -0.01043    0.00922
 69 O     0.00448    0.07026    0.01191
 70 O     0.00422   -0.00163    0.00076
 71 O     0.00975   -0.00285   -0.01629
 72 O     0.00388    0.00284    0.00786
 73 O     0.00082   -0.00091    0.00467

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       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    H       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     1.164259    1.465243   14.198629    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453614    3.679147   14.180019    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.760829    1.467422   14.203190    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029942    3.680348   14.199047    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.333078    4.376522   16.375262    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.062624    2.180804   16.361784    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.738045    4.411784   16.261560    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.488248    2.174072   16.280783    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740521    5.914117   14.191349    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025192    8.130582   14.188406    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305782    5.885611   14.217904    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588785    8.138091   14.179538    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.600677    6.625903   16.270997    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310650    8.825780   16.290187    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.032448    6.615476   16.304785    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309222    1.452775   14.194106    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593400    3.684802   14.178731    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.196196    4.416106   16.246065    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.638726    2.156880   16.307632    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167214    5.914472   14.183482    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457195    8.133204   14.176354    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.748238    8.855468   16.266325    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457187    6.637291   16.291512    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.175366    8.846172   16.252733    ( 0.0000,  0.0000,  0.0000)
  48 H      0.383869    1.861137   19.719860    ( 0.0000,  0.0000,  0.0000)
  49 H      6.666490    2.988790   17.356987    ( 0.0000,  0.0000,  0.0000)
  50 H      6.674548    2.552824   20.036038    ( 0.0000,  0.0000,  0.0000)
  51 H      3.005981    4.623042   19.658799    ( 0.0000,  0.0000,  0.0000)
  52 H      4.185524    4.479848   18.593166    ( 0.0000,  0.0000,  0.0000)
  53 H      0.736868    3.983246   19.664525    ( 0.0000,  0.0000,  0.0000)
  54 H      1.371255    4.914630   18.533518    ( 0.0000,  0.0000,  0.0000)
  55 H      4.748188    1.497975   20.275756    ( 0.0000,  0.0000,  0.0000)
  56 H      4.656929    3.076356   20.305961    ( 0.0000,  0.0000,  0.0000)
  57 H      0.366453    6.173005   19.671670    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354304    7.072077   18.570572    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095792    6.821241   20.118949    ( 0.0000,  0.0000,  0.0000)
  60 H      3.017272    8.993854   19.655417    ( 0.0000,  0.0000,  0.0000)
  61 H      4.194903    8.942336   18.580616    ( 0.0000,  0.0000,  0.0000)
  62 H      0.803860    8.462926   19.703504    ( 0.0000,  0.0000,  0.0000)
  63 H      1.350203    9.358281   18.540877    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659854    5.887945   20.073709    ( 0.0000,  0.0000,  0.0000)
  65 H      4.597539    7.613031   20.081270    ( 0.0000,  0.0000,  0.0000)
  66 O      7.591502    2.716904   19.609144    ( 0.0000,  0.0000,  0.0000)
  67 O      4.024409    4.566265   19.580640    ( 0.0000,  0.0000,  0.0000)
  68 O      1.363833    0.385100   19.545182    ( 0.0000,  0.0000,  0.0000)
  69 O      5.179896    2.307643   20.666793    ( 0.0000,  0.0000,  0.0000)
  70 O      7.493668    7.020509   19.568708    ( 0.0000,  0.0000,  0.0000)
  71 O      4.033748    8.895706   19.572242    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322648    4.852106   19.535970    ( 0.0000,  0.0000,  0.0000)
  73 O      5.100740    6.760281   20.460570    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:54:14  -5.57   +inf  -270.269829    3             
iter:   2  17:55:18  -6.95  -4.28  -270.269713    2             
iter:   3  17:56:22  -6.06  -4.39  -270.269612    2             
iter:   4  17:57:25  -6.21  -4.37  -270.269713    2             
iter:   5  17:58:29  -6.68  -4.44  -270.269624    2             
iter:   6  17:59:32  -6.88  -4.83  -270.269602    2             
iter:   7  18:00:36  -6.90  -4.96  -270.269596    2             
iter:   8  18:01:40  -8.20  -5.09  -270.269594    2             

Converged after 8 iterations.

Dipole moment: (40.759403, -2.599468, 0.057010) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -610.052998
Potential:     +456.688614
External:        +0.000000
XC:            -127.612260
Entropy (-ST):   -0.519350
Local:          +10.966725
--------------------------
Free energy:   -270.529269
Extrapolated:  -270.269594

Fermi level: -2.27853

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53771    0.23258
  0   296     -2.50530    0.22654
  0   297     -2.36222    0.17445
  0   298     -2.03834    0.02076

  1   295     -2.61299    0.24148
  1   296     -2.55995    0.23586
  1   297     -2.45614    0.21380
  1   298     -2.38306    0.18497



Forces in eV/Ang:
  0 Cu    0.00256   -0.00443    0.03573
  1 Cu   -0.00476   -0.00198    0.05088
  2 Cu    0.00217   -0.00211    0.03903
  3 Cu    0.00066   -0.00098    0.03002
  4 Cu    0.01112   -0.01609   -0.05163
  5 Cu    0.01006    0.01021    0.03652
  6 Cu   -0.01243   -0.02960   -0.04118
  7 Cu    0.00043   -0.02045   -0.06090
  8 Cu    0.00680   -0.00205    0.00124
  9 Cu    0.00879   -0.00380   -0.00684
 10 Cu    0.01690    0.00112    0.00664
 11 Cu   -0.00032   -0.00351   -0.01303
 12 Cu   -0.00403    0.04688   -0.04325
 13 Cu    0.04230    0.01592    0.03099
 14 Cu    0.00131    0.00056   -0.01056
 15 Cu    0.01982   -0.00213   -0.00576
 16 Cu   -0.00207    0.00315    0.04857
 17 Cu    0.00833   -0.00141    0.03923
 18 Cu    0.00604    0.00491    0.03268
 19 Cu   -0.01004    0.00023    0.04068
 20 Cu   -0.00562   -0.06213   -0.00954
 21 Cu    0.01403   -0.00838   -0.03371
 22 Cu   -0.01762    0.01075   -0.06694
 23 Cu    0.00525   -0.00294   -0.00160
 24 Cu    0.00561   -0.00198   -0.00628
 25 Cu    0.00349   -0.00232   -0.00305
 26 Cu    0.00677   -0.00300   -0.00497
 27 Cu    0.01310   -0.00139   -0.00648
 28 Cu    0.01367   -0.00976   -0.00958
 29 Cu    0.00384    0.00294   -0.00887
 30 Cu   -0.00353    0.00081    0.04836
 31 Cu    0.00456   -0.00035    0.04142
 32 Cu    0.01493   -0.00124   -0.07748
 33 Cu    0.01496   -0.03032   -0.09873
 34 Cu    0.00713   -0.00295    0.00077
 35 Cu    0.00799   -0.00459   -0.00114
 36 Cu    0.01989    0.00616   -0.01609
 37 Cu    0.03468   -0.00120    0.01638
 38 Cu   -0.00140    0.00368    0.04149
 39 Cu    0.00331    0.00537    0.05024
 40 Cu   -0.00051   -0.01362   -0.07353
 41 Cu    0.01763   -0.02395   -0.07569
 42 Cu    0.01148   -0.00550   -0.03789
 43 Cu    0.00503    0.00097   -0.00613
 44 Cu    0.00653   -0.00182   -0.00427
 45 Cu    0.01776    0.00348   -0.00836
 46 Cu    0.01143    0.00415   -0.00681
 47 Cu    0.01092   -0.00261   -0.00400
 48 H     0.03502    0.06243    0.07017
 49 H    -0.43437    0.09435   -0.25976
 50 H     0.04540    0.05032    0.04203
 51 H    -0.01116    0.02016   -0.00292
 52 H    -0.00590    0.01604    0.00645
 53 H    -0.00215   -0.00652    0.02553
 54 H    -0.00795   -0.01325    0.00961
 55 H     0.01705    0.03178    0.02005
 56 H    -0.03079    0.01992    0.00608
 57 H     0.00971   -0.00377    0.00295
 58 H     0.00223   -0.00123    0.00670
 59 H     0.00138   -0.00294    0.01122
 60 H     0.00344    0.00089   -0.00186
 61 H     0.00222   -0.00413   -0.00644
 62 H     0.00346   -0.00453    0.00808
 63 H    -0.01957    0.02409    0.01221
 64 H    -0.00039    0.00076    0.00279
 65 H     0.00245    0.00255    0.00501
 66 O     0.07436    0.01340    0.02927
 67 O    -0.01262    0.00582    0.00011
 68 O     0.00652    0.00749    0.01033
 69 O    -0.00580   -0.03027    0.00214
 70 O     0.00559   -0.00250    0.00525
 71 O    -0.00214   -0.00020    0.00594
 72 O     0.00418    0.00284    0.00861
 73 O    -0.00027    0.00474    0.00469

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       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    H       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     1.164258    1.465243   14.198629    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453614    3.679146   14.180018    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.760829    1.467421   14.203189    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029942    3.680347   14.199045    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.333078    4.376526   16.375254    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.062623    2.180804   16.361780    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.738044    4.411784   16.261557    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.488248    2.174071   16.280781    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740521    5.914116   14.191349    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025192    8.130581   14.188405    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305782    5.885612   14.217903    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588786    8.138091   14.179538    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.600678    6.625904   16.270995    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310650    8.825779   16.290185    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.032447    6.615476   16.304783    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309222    1.452775   14.194107    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593401    3.684800   14.178731    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.196195    4.416105   16.246064    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.638724    2.156882   16.307634    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167214    5.914472   14.183481    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457195    8.133203   14.176352    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.748238    8.855467   16.266322    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457187    6.637291   16.291510    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.175365    8.846172   16.252731    ( 0.0000,  0.0000,  0.0000)
  48 H      0.383867    1.861152   19.719845    ( 0.0000,  0.0000,  0.0000)
  49 H      6.666501    2.988814   17.356984    ( 0.0000,  0.0000,  0.0000)
  50 H      6.674550    2.552824   20.036041    ( 0.0000,  0.0000,  0.0000)
  51 H      3.005983    4.623035   19.658797    ( 0.0000,  0.0000,  0.0000)
  52 H      4.185525    4.479851   18.593165    ( 0.0000,  0.0000,  0.0000)
  53 H      0.736869    3.983243   19.664530    ( 0.0000,  0.0000,  0.0000)
  54 H      1.371259    4.914624   18.533522    ( 0.0000,  0.0000,  0.0000)
  55 H      4.748208    1.497994   20.275766    ( 0.0000,  0.0000,  0.0000)
  56 H      4.656923    3.076368   20.305961    ( 0.0000,  0.0000,  0.0000)
  57 H      0.366456    6.173002   19.671671    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354305    7.072077   18.570574    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095792    6.821239   20.118953    ( 0.0000,  0.0000,  0.0000)
  60 H      3.017282    8.993863   19.655421    ( 0.0000,  0.0000,  0.0000)
  61 H      4.194904    8.942337   18.580611    ( 0.0000,  0.0000,  0.0000)
  62 H      0.803863    8.462923   19.703507    ( 0.0000,  0.0000,  0.0000)
  63 H      1.350210    9.358275   18.540875    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659855    5.887944   20.073709    ( 0.0000,  0.0000,  0.0000)
  65 H      4.597540    7.613032   20.081271    ( 0.0000,  0.0000,  0.0000)
  66 O      7.591529    2.716891   19.609147    ( 0.0000,  0.0000,  0.0000)
  67 O      4.024408    4.566252   19.580637    ( 0.0000,  0.0000,  0.0000)
  68 O      1.363837    0.385105   19.545181    ( 0.0000,  0.0000,  0.0000)
  69 O      5.179902    2.307617   20.666791    ( 0.0000,  0.0000,  0.0000)
  70 O      7.493669    7.020506   19.568711    ( 0.0000,  0.0000,  0.0000)
  71 O      4.033751    8.895709   19.572246    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322652    4.852104   19.535973    ( 0.0000,  0.0000,  0.0000)
  73 O      5.100738    6.760283   20.460570    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:03:29  -5.49   +inf  -270.270241    2             
iter:   2  18:04:33  -6.10  -4.07  -270.269829    2             
iter:   3  18:05:37  -6.74  -4.21  -270.269707    2             
iter:   4  18:06:40  -6.29  -4.80  -270.269600    1             
iter:   5  18:07:44  -7.49  -5.30  -270.269599    2             

Converged after 5 iterations.

Dipole moment: (40.758165, -2.599716, 0.056607) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -610.091735
Potential:     +456.721947
External:        +0.000000
XC:            -127.608806
Entropy (-ST):   -0.519331
Local:          +10.968661
--------------------------
Free energy:   -270.529264
Extrapolated:  -270.269599

Fermi level: -2.27868

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53782    0.23258
  0   296     -2.50543    0.22654
  0   297     -2.36234    0.17444
  0   298     -2.03855    0.02077

  1   295     -2.61314    0.24148
  1   296     -2.56012    0.23586
  1   297     -2.45631    0.21381
  1   298     -2.38323    0.18498



Forces in eV/Ang:
  0 Cu    0.00252   -0.00440    0.03603
  1 Cu   -0.00471   -0.00212    0.05078
  2 Cu    0.00222   -0.00196    0.03951
  3 Cu    0.00060   -0.00114    0.03020
  4 Cu    0.01110   -0.01599   -0.05115
  5 Cu    0.00990    0.01002    0.03681
  6 Cu   -0.01239   -0.02968   -0.04059
  7 Cu    0.00053   -0.02050   -0.06031
  8 Cu    0.00678   -0.00225    0.00200
  9 Cu    0.00882   -0.00426   -0.00673
 10 Cu    0.01696    0.00097    0.00727
 11 Cu   -0.00020   -0.00385   -0.01305
 12 Cu   -0.00334    0.04670   -0.04221
 13 Cu    0.04140    0.01564    0.03051
 14 Cu    0.00127   -0.00032   -0.01022
 15 Cu    0.01992   -0.00241   -0.00548
 16 Cu   -0.00215    0.00304    0.04894
 17 Cu    0.00827   -0.00120    0.03998
 18 Cu    0.00614    0.00484    0.03329
 19 Cu   -0.01009    0.00035    0.04124
 20 Cu   -0.00543   -0.06198   -0.00942
 21 Cu    0.01382   -0.00835   -0.03356
 22 Cu   -0.01743    0.01090   -0.06692
 23 Cu    0.00513   -0.00313   -0.00199
 24 Cu    0.00586   -0.00111   -0.00624
 25 Cu    0.00355   -0.00261   -0.00338
 26 Cu    0.00665   -0.00213   -0.00508
 27 Cu    0.01281   -0.00147   -0.00475
 28 Cu    0.01328   -0.00984   -0.00922
 29 Cu    0.00408    0.00331   -0.00756
 30 Cu   -0.00355    0.00091    0.04848
 31 Cu    0.00457   -0.00052    0.04157
 32 Cu    0.01500   -0.00151   -0.07689
 33 Cu    0.01496   -0.03030   -0.09854
 34 Cu    0.00706   -0.00343    0.00086
 35 Cu    0.00776   -0.00482   -0.00083
 36 Cu    0.01922    0.00521   -0.01520
 37 Cu    0.03523   -0.00071    0.01550
 38 Cu   -0.00143    0.00350    0.04235
 39 Cu    0.00344    0.00561    0.05108
 40 Cu   -0.00052   -0.01357   -0.07333
 41 Cu    0.01745   -0.02405   -0.07562
 42 Cu    0.01151   -0.00532   -0.03769
 43 Cu    0.00513    0.00084   -0.00661
 44 Cu    0.00643   -0.00125   -0.00430
 45 Cu    0.01753    0.00411   -0.00662
 46 Cu    0.01140    0.00469   -0.00538
 47 Cu    0.01151   -0.00224   -0.00291
 48 H     0.03532    0.06268    0.07010
 49 H    -0.43458    0.09510   -0.25964
 50 H     0.04506    0.05051    0.04212
 51 H    -0.01117    0.02050   -0.00294
 52 H    -0.00565    0.01596    0.00645
 53 H    -0.00273   -0.00635    0.02541
 54 H    -0.00823   -0.01296    0.00946
 55 H     0.01675    0.03088    0.01994
 56 H    -0.03058    0.01944    0.00567
 57 H     0.00973   -0.00381    0.00270
 58 H     0.00231   -0.00128    0.00675
 59 H     0.00122   -0.00298    0.01099
 60 H     0.00353    0.00032   -0.00232
 61 H     0.00171   -0.00441   -0.00633
 62 H     0.00374   -0.00452    0.00751
 63 H    -0.01949    0.02368    0.01245
 64 H    -0.00045    0.00051    0.00253
 65 H     0.00253    0.00223    0.00475
 66 O     0.08138    0.00743    0.02758
 67 O    -0.01108    0.00457    0.00016
 68 O     0.00907    0.00575    0.00860
 69 O    -0.00442   -0.03782   -0.00019
 70 O     0.00619   -0.00259    0.00487
 71 O    -0.00467   -0.00262    0.00537
 72 O     0.00280    0.00296    0.00795
 73 O    -0.00021    0.00466    0.00414

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    H       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     1.164257    1.465242   14.198629    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453615    3.679145   14.180015    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.760830    1.467419   14.203187    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029941    3.680345   14.199041    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.333076    4.376535   16.375239    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.062619    2.180805   16.361771    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.738041    4.411782   16.261553    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.488247    2.174068   16.280777    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740522    5.914115   14.191348    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025193    8.130580   14.188402    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305782    5.885612   14.217899    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588786    8.138091   14.179536    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.600680    6.625907   16.270992    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310650    8.825778   16.290181    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.032445    6.615478   16.304779    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309223    1.452774   14.194108    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593402    3.684798   14.178729    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.196194    4.416104   16.246063    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.638721    2.156887   16.307637    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167215    5.914471   14.183479    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457195    8.133202   14.176349    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.748238    8.855465   16.266318    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457188    6.637289   16.291508    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.175365    8.846171   16.252728    ( 0.0000,  0.0000,  0.0000)
  48 H      0.383863    1.861182   19.719814    ( 0.0000,  0.0000,  0.0000)
  49 H      6.666521    2.988862   17.356979    ( 0.0000,  0.0000,  0.0000)
  50 H      6.674553    2.552824   20.036047    ( 0.0000,  0.0000,  0.0000)
  51 H      3.005985    4.623021   19.658791    ( 0.0000,  0.0000,  0.0000)
  52 H      4.185527    4.479858   18.593163    ( 0.0000,  0.0000,  0.0000)
  53 H      0.736872    3.983238   19.664540    ( 0.0000,  0.0000,  0.0000)
  54 H      1.371267    4.914613   18.533530    ( 0.0000,  0.0000,  0.0000)
  55 H      4.748249    1.498030   20.275785    ( 0.0000,  0.0000,  0.0000)
  56 H      4.656913    3.076392   20.305961    ( 0.0000,  0.0000,  0.0000)
  57 H      0.366461    6.172998   19.671673    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354308    7.072078   18.570578    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095793    6.821234   20.118961    ( 0.0000,  0.0000,  0.0000)
  60 H      3.017300    8.993880   19.655429    ( 0.0000,  0.0000,  0.0000)
  61 H      4.194908    8.942337   18.580599    ( 0.0000,  0.0000,  0.0000)
  62 H      0.803870    8.462916   19.703512    ( 0.0000,  0.0000,  0.0000)
  63 H      1.350224    9.358263   18.540872    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659858    5.887943   20.073708    ( 0.0000,  0.0000,  0.0000)
  65 H      4.597541    7.613034   20.081274    ( 0.0000,  0.0000,  0.0000)
  66 O      7.591589    2.716861   19.609152    ( 0.0000,  0.0000,  0.0000)
  67 O      4.024406    4.566224   19.580631    ( 0.0000,  0.0000,  0.0000)
  68 O      1.363849    0.385112   19.545178    ( 0.0000,  0.0000,  0.0000)
  69 O      5.179917    2.307558   20.666787    ( 0.0000,  0.0000,  0.0000)
  70 O      7.493672    7.020501   19.568715    ( 0.0000,  0.0000,  0.0000)
  71 O      4.033756    8.895713   19.572254    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322660    4.852099   19.535979    ( 0.0000,  0.0000,  0.0000)
  73 O      5.100736    6.760287   20.460571    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:09:38  -7.77   +inf  -270.269608    2             
iter:   2  18:10:42  -7.98  -5.05  -270.269595    2             
iter:   3  18:11:45  -9.12  -4.99  -270.269600    1             

Converged after 3 iterations.

Dipole moment: (40.755885, -2.600043, 0.056801) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -610.043700
Potential:     +456.679001
External:        +0.000000
XC:            -127.614347
Entropy (-ST):   -0.519345
Local:          +10.969119
--------------------------
Free energy:   -270.529272
Extrapolated:  -270.269600

Fermi level: -2.27859

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53775    0.23258
  0   296     -2.50536    0.22654
  0   297     -2.36228    0.17445
  0   298     -2.03843    0.02076

  1   295     -2.61306    0.24148
  1   296     -2.56004    0.23586
  1   297     -2.45622    0.21381
  1   298     -2.38313    0.18497



Forces in eV/Ang:
  0 Cu    0.00253   -0.00445    0.03579
  1 Cu   -0.00468   -0.00207    0.05058
  2 Cu    0.00221   -0.00199    0.03931
  3 Cu    0.00059   -0.00109    0.02994
  4 Cu    0.01113   -0.01598   -0.05126
  5 Cu    0.00989    0.00998    0.03682
  6 Cu   -0.01242   -0.02968   -0.04072
  7 Cu    0.00055   -0.02051   -0.06035
  8 Cu    0.00692   -0.00236    0.00167
  9 Cu    0.00886   -0.00414   -0.00705
 10 Cu    0.01700    0.00084    0.00709
 11 Cu   -0.00016   -0.00371   -0.01314
 12 Cu   -0.00337    0.04665   -0.04333
 13 Cu    0.04147    0.01562    0.02968
 14 Cu    0.00117    0.00008   -0.01109
 15 Cu    0.01978   -0.00235   -0.00569
 16 Cu   -0.00217    0.00306    0.04869
 17 Cu    0.00825   -0.00124    0.03981
 18 Cu    0.00616    0.00489    0.03303
 19 Cu   -0.01011    0.00029    0.04097
 20 Cu   -0.00539   -0.06199   -0.00953
 21 Cu    0.01383   -0.00836   -0.03372
 22 Cu   -0.01740    0.01094   -0.06700
 23 Cu    0.00521   -0.00296   -0.00192
 24 Cu    0.00576   -0.00124   -0.00621
 25 Cu    0.00360   -0.00249   -0.00324
 26 Cu    0.00664   -0.00244   -0.00513
 27 Cu    0.01265   -0.00145   -0.00628
 28 Cu    0.01331   -0.00998   -0.01003
 29 Cu    0.00415    0.00322   -0.00891
 30 Cu   -0.00355    0.00090    0.04827
 31 Cu    0.00454   -0.00048    0.04131
 32 Cu    0.01498   -0.00154   -0.07705
 33 Cu    0.01495   -0.03027   -0.09866
 34 Cu    0.00690   -0.00345    0.00064
 35 Cu    0.00767   -0.00454   -0.00107
 36 Cu    0.01933    0.00539   -0.01603
 37 Cu    0.03533   -0.00084    0.01551
 38 Cu   -0.00141    0.00355    0.04211
 39 Cu    0.00346    0.00553    0.05086
 40 Cu   -0.00053   -0.01362   -0.07344
 41 Cu    0.01742   -0.02405   -0.07575
 42 Cu    0.01147   -0.00529   -0.03785
 43 Cu    0.00502    0.00095   -0.00662
 44 Cu    0.00652   -0.00131   -0.00425
 45 Cu    0.01758    0.00394   -0.00824
 46 Cu    0.01149    0.00451   -0.00663
 47 Cu    0.01140   -0.00215   -0.00382
 48 H     0.03707    0.05990    0.07037
 49 H    -0.43440    0.09512   -0.25985
 50 H     0.04682    0.05046    0.04149
 51 H    -0.01137    0.02034   -0.00293
 52 H    -0.00577    0.01593    0.00613
 53 H    -0.00256   -0.00668    0.02547
 54 H    -0.00807   -0.01310    0.00935
 55 H     0.01538    0.02783    0.01868
 56 H    -0.02901    0.01680    0.00692
 57 H     0.00982   -0.00381    0.00282
 58 H     0.00228   -0.00117    0.00667
 59 H     0.00121   -0.00282    0.01111
 60 H     0.00308    0.00053   -0.00210
 61 H     0.00166   -0.00436   -0.00572
 62 H     0.00396   -0.00414    0.00755
 63 H    -0.01944    0.02377    0.01218
 64 H    -0.00041    0.00081    0.00272
 65 H     0.00247    0.00249    0.00482
 66 O     0.07951    0.01033    0.02782
 67 O    -0.01200    0.00435    0.00096
 68 O     0.00836    0.00541    0.00934
 69 O    -0.00384   -0.03475    0.00124
 70 O     0.00604   -0.00218    0.00553
 71 O    -0.00430   -0.00168    0.00614
 72 O     0.00389    0.00261    0.00870
 73 O    -0.00009    0.00470    0.00465

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    H       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     1.164254    1.465241   14.198630    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453617    3.679142   14.180011    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.760831    1.467415   14.203185    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029941    3.680341   14.199034    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.333075    4.376549   16.375215    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.062614    2.180806   16.361758    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.738038    4.411780   16.261545    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.488245    2.174065   16.280771    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740523    5.914113   14.191347    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025193    8.130579   14.188398    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305782    5.885611   14.217894    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588787    8.138091   14.179534    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.600684    6.625912   16.270988    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310650    8.825775   16.290175    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.032443    6.615480   16.304772    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309224    1.452772   14.194110    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593403    3.684794   14.178727    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.196192    4.416101   16.246060    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.638717    2.156894   16.307641    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167215    5.914470   14.183476    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457195    8.133201   14.176345    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.748237    8.855463   16.266312    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457190    6.637287   16.291503    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.175364    8.846171   16.252723    ( 0.0000,  0.0000,  0.0000)
  48 H      0.383859    1.861226   19.719768    ( 0.0000,  0.0000,  0.0000)
  49 H      6.666552    2.988936   17.356970    ( 0.0000,  0.0000,  0.0000)
  50 H      6.674559    2.552823   20.036055    ( 0.0000,  0.0000,  0.0000)
  51 H      3.005989    4.622999   19.658782    ( 0.0000,  0.0000,  0.0000)
  52 H      4.185530    4.479868   18.593159    ( 0.0000,  0.0000,  0.0000)
  53 H      0.736875    3.983229   19.664555    ( 0.0000,  0.0000,  0.0000)
  54 H      1.371278    4.914597   18.533542    ( 0.0000,  0.0000,  0.0000)
  55 H      4.748309    1.498082   20.275813    ( 0.0000,  0.0000,  0.0000)
  56 H      4.656899    3.076426   20.305962    ( 0.0000,  0.0000,  0.0000)
  57 H      0.366469    6.172991   19.671676    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354312    7.072078   18.570585    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095794    6.821228   20.118973    ( 0.0000,  0.0000,  0.0000)
  60 H      3.017327    8.993906   19.655441    ( 0.0000,  0.0000,  0.0000)
  61 H      4.194912    8.942338   18.580581    ( 0.0000,  0.0000,  0.0000)
  62 H      0.803881    8.462907   19.703521    ( 0.0000,  0.0000,  0.0000)
  63 H      1.350246    9.358244   18.540867    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659863    5.887942   20.073708    ( 0.0000,  0.0000,  0.0000)
  65 H      4.597543    7.613036   20.081277    ( 0.0000,  0.0000,  0.0000)
  66 O      7.591680    2.716815   19.609159    ( 0.0000,  0.0000,  0.0000)
  67 O      4.024404    4.566181   19.580622    ( 0.0000,  0.0000,  0.0000)
  68 O      1.363866    0.385122   19.545173    ( 0.0000,  0.0000,  0.0000)
  69 O      5.179940    2.307470   20.666780    ( 0.0000,  0.0000,  0.0000)
  70 O      7.493676    7.020495   19.568721    ( 0.0000,  0.0000,  0.0000)
  71 O      4.033762    8.895720   19.572266    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322671    4.852092   19.535987    ( 0.0000,  0.0000,  0.0000)
  73 O      5.100732    6.760293   20.460573    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:16:55  -6.67   +inf  -270.269798    2             
iter:   2  18:17:58  -6.45  -4.21  -270.269658    2             
iter:   3  18:19:02  -7.27  -4.36  -270.269634    2             
iter:   4  18:20:05  -8.13  -5.02  -270.269622    2             

Converged after 4 iterations.

Dipole moment: (40.752435, -2.600398, 0.056208) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -610.134763
Potential:     +456.761147
External:        +0.000000
XC:            -127.605694
Entropy (-ST):   -0.519317
Local:          +10.969347
--------------------------
Free energy:   -270.529281
Extrapolated:  -270.269622

Fermi level: -2.27887

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53798    0.23257
  0   296     -2.50561    0.22653
  0   297     -2.36253    0.17443
  0   298     -2.03877    0.02077

  1   295     -2.61336    0.24148
  1   296     -2.56033    0.23586
  1   297     -2.45654    0.21382
  1   298     -2.38344    0.18499



Forces in eV/Ang:
  0 Cu    0.00251   -0.00438    0.03621
  1 Cu   -0.00473   -0.00217    0.05098
  2 Cu    0.00224   -0.00195    0.03965
  3 Cu    0.00059   -0.00120    0.03036
  4 Cu    0.01107   -0.01610   -0.05099
  5 Cu    0.00988    0.01009    0.03696
  6 Cu   -0.01235   -0.02977   -0.04039
  7 Cu    0.00052   -0.02047   -0.06015
  8 Cu    0.00680   -0.00221    0.00239
  9 Cu    0.00879   -0.00436   -0.00613
 10 Cu    0.01688    0.00105    0.00785
 11 Cu   -0.00019   -0.00394   -0.01244
 12 Cu   -0.00350    0.04680   -0.04102
 13 Cu    0.04119    0.01553    0.03170
 14 Cu    0.00143   -0.00034   -0.00861
 15 Cu    0.01996   -0.00230   -0.00399
 16 Cu   -0.00213    0.00305    0.04907
 17 Cu    0.00829   -0.00115    0.04004
 18 Cu    0.00612    0.00483    0.03342
 19 Cu   -0.01009    0.00042    0.04135
 20 Cu   -0.00544   -0.06188   -0.00933
 21 Cu    0.01383   -0.00838   -0.03342
 22 Cu   -0.01745    0.01083   -0.06678
 23 Cu    0.00512   -0.00322   -0.00147
 24 Cu    0.00588   -0.00102   -0.00572
 25 Cu    0.00355   -0.00258   -0.00295
 26 Cu    0.00668   -0.00202   -0.00447
 27 Cu    0.01286   -0.00145   -0.00319
 28 Cu    0.01327   -0.00955   -0.00770
 29 Cu    0.00400    0.00328   -0.00601
 30 Cu   -0.00355    0.00091    0.04863
 31 Cu    0.00459   -0.00056    0.04179
 32 Cu    0.01502   -0.00146   -0.07668
 33 Cu    0.01495   -0.03041   -0.09827
 34 Cu    0.00713   -0.00331    0.00145
 35 Cu    0.00777   -0.00498   -0.00031
 36 Cu    0.01914    0.00523   -0.01377
 37 Cu    0.03540   -0.00102    0.01643
 38 Cu   -0.00143    0.00349    0.04245
 39 Cu    0.00341    0.00568    0.05114
 40 Cu   -0.00051   -0.01347   -0.07317
 41 Cu    0.01746   -0.02397   -0.07544
 42 Cu    0.01152   -0.00538   -0.03754
 43 Cu    0.00516    0.00074   -0.00601
 44 Cu    0.00637   -0.00112   -0.00370
 45 Cu    0.01762    0.00415   -0.00515
 46 Cu    0.01138    0.00475   -0.00396
 47 Cu    0.01146   -0.00222   -0.00151
 48 H     0.03977    0.05536    0.07098
 49 H    -0.43444    0.09516   -0.25956
 50 H     0.04857    0.05044    0.04063
 51 H    -0.01160    0.02029   -0.00294
 52 H    -0.00561    0.01583    0.00581
 53 H    -0.00232   -0.00655    0.02537
 54 H    -0.00814   -0.01302    0.00938
 55 H     0.01285    0.02288    0.01616
 56 H    -0.02706    0.01390    0.00806
 57 H     0.00972   -0.00367    0.00269
 58 H     0.00234   -0.00127    0.00694
 59 H     0.00130   -0.00284    0.01097
 60 H     0.00268    0.00051   -0.00215
 61 H     0.00141   -0.00447   -0.00441
 62 H     0.00470   -0.00322    0.00731
 63 H    -0.01933    0.02364    0.01261
 64 H    -0.00030    0.00101    0.00275
 65 H     0.00223    0.00281    0.00454
 66 O     0.07479    0.01349    0.02769
 67 O    -0.01068    0.00382    0.00036
 68 O     0.00860    0.00442    0.00852
 69 O    -0.00343   -0.02707    0.00057
 70 O     0.00591   -0.00262    0.00412
 71 O    -0.00353   -0.00225    0.00357
 72 O     0.00321    0.00282    0.00759
 73 O    -0.00014    0.00345    0.00419

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    H       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     1.164251    1.465240   14.198631    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453619    3.679138   14.180005    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.760832    1.467411   14.203182    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029940    3.680336   14.199027    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.333073    4.376567   16.375186    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.062606    2.180808   16.361741    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.738034    4.411776   16.261537    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.488243    2.174060   16.280765    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740524    5.914111   14.191345    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025194    8.130579   14.188393    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305783    5.885611   14.217887    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588788    8.138091   14.179531    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.600688    6.625918   16.270984    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310650    8.825771   16.290168    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.032439    6.615484   16.304765    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309226    1.452770   14.194114    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593405    3.684789   14.178725    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.196190    4.416098   16.246059    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.638711    2.156903   16.307647    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167216    5.914468   14.183472    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457194    8.133199   14.176340    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.748237    8.855460   16.266305    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457192    6.637285   16.291500    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.175362    8.846170   16.252719    ( 0.0000,  0.0000,  0.0000)
  48 H      0.383856    1.861278   19.719708    ( 0.0000,  0.0000,  0.0000)
  49 H      6.666592    2.989034   17.356959    ( 0.0000,  0.0000,  0.0000)
  50 H      6.674570    2.552822   20.036066    ( 0.0000,  0.0000,  0.0000)
  51 H      3.005994    4.622970   19.658771    ( 0.0000,  0.0000,  0.0000)
  52 H      4.185534    4.479882   18.593154    ( 0.0000,  0.0000,  0.0000)
  53 H      0.736880    3.983218   19.664574    ( 0.0000,  0.0000,  0.0000)
  54 H      1.371294    4.914575   18.533557    ( 0.0000,  0.0000,  0.0000)
  55 H      4.748386    1.498145   20.275848    ( 0.0000,  0.0000,  0.0000)
  56 H      4.656883    3.076468   20.305965    ( 0.0000,  0.0000,  0.0000)
  57 H      0.366480    6.172983   19.671680    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354318    7.072079   18.570593    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095795    6.821218   20.118989    ( 0.0000,  0.0000,  0.0000)
  60 H      3.017362    8.993941   19.655457    ( 0.0000,  0.0000,  0.0000)
  61 H      4.194918    8.942339   18.580560    ( 0.0000,  0.0000,  0.0000)
  62 H      0.803896    8.462895   19.703531    ( 0.0000,  0.0000,  0.0000)
  63 H      1.350275    9.358220   18.540861    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659869    5.887940   20.073707    ( 0.0000,  0.0000,  0.0000)
  65 H      4.597545    7.613040   20.081281    ( 0.0000,  0.0000,  0.0000)
  66 O      7.591799    2.716758   19.609168    ( 0.0000,  0.0000,  0.0000)
  67 O      4.024401    4.566123   19.580610    ( 0.0000,  0.0000,  0.0000)
  68 O      1.363890    0.385134   19.545165    ( 0.0000,  0.0000,  0.0000)
  69 O      5.179972    2.307359   20.666770    ( 0.0000,  0.0000,  0.0000)
  70 O      7.493681    7.020485   19.568729    ( 0.0000,  0.0000,  0.0000)
  71 O      4.033771    8.895729   19.572280    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322687    4.852083   19.535998    ( 0.0000,  0.0000,  0.0000)
  73 O      5.100727    6.760300   20.460574    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:23:05  -6.25   +inf  -270.269847    2             
iter:   2  18:24:08  -5.91  -3.95  -270.269915    2             
iter:   3  18:25:12  -6.77  -4.09  -270.269606    2             
iter:   4  18:26:16  -7.41  -4.81  -270.269618    2             

Converged after 4 iterations.

Dipole moment: (40.747845, -2.601238, 0.056879) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -610.085424
Potential:     +456.717633
External:        +0.000000
XC:            -127.611709
Entropy (-ST):   -0.519341
Local:          +10.969553
--------------------------
Free energy:   -270.529288
Extrapolated:  -270.269618

Fermi level: -2.27870

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53784    0.23258
  0   296     -2.50546    0.22654
  0   297     -2.36237    0.17444
  0   298     -2.03855    0.02076

  1   295     -2.61318    0.24148
  1   296     -2.56015    0.23586
  1   297     -2.45628    0.21379
  1   298     -2.38323    0.18497



Forces in eV/Ang:
  0 Cu    0.00253   -0.00432    0.03545
  1 Cu   -0.00470   -0.00207    0.05017
  2 Cu    0.00225   -0.00186    0.03888
  3 Cu    0.00060   -0.00111    0.02960
  4 Cu    0.01111   -0.01606   -0.05166
  5 Cu    0.00992    0.01010    0.03639
  6 Cu   -0.01238   -0.02969   -0.04111
  7 Cu    0.00048   -0.02043   -0.06077
  8 Cu    0.00680   -0.00232    0.00147
  9 Cu    0.00883   -0.00383   -0.00706
 10 Cu    0.01706    0.00093    0.00675
 11 Cu   -0.00021   -0.00345   -0.01329
 12 Cu   -0.00345    0.04661   -0.04265
 13 Cu    0.04161    0.01565    0.03027
 14 Cu    0.00111    0.00037   -0.01070
 15 Cu    0.01979   -0.00218   -0.00533
 16 Cu   -0.00212    0.00297    0.04820
 17 Cu    0.00824   -0.00130    0.03923
 18 Cu    0.00615    0.00476    0.03252
 19 Cu   -0.01006    0.00029    0.04051
 20 Cu   -0.00547   -0.06198   -0.00965
 21 Cu    0.01384   -0.00840   -0.03386
 22 Cu   -0.01745    0.01082   -0.06723
 23 Cu    0.00516   -0.00296   -0.00185
 24 Cu    0.00580   -0.00147   -0.00634
 25 Cu    0.00347   -0.00248   -0.00330
 26 Cu    0.00659   -0.00251   -0.00517
 27 Cu    0.01276   -0.00143   -0.00573
 28 Cu    0.01333   -0.01001   -0.00941
 29 Cu    0.00392    0.00318   -0.00844
 30 Cu   -0.00358    0.00098    0.04786
 31 Cu    0.00455   -0.00042    0.04095
 32 Cu    0.01502   -0.00142   -0.07737
 33 Cu    0.01496   -0.03032   -0.09912
 34 Cu    0.00696   -0.00350    0.00043
 35 Cu    0.00768   -0.00438   -0.00132
 36 Cu    0.01952    0.00567   -0.01556
 37 Cu    0.03516   -0.00084    0.01577
 38 Cu   -0.00146    0.00341    0.04158
 39 Cu    0.00343    0.00554    0.05032
 40 Cu   -0.00052   -0.01357   -0.07360
 41 Cu    0.01749   -0.02401   -0.07590
 42 Cu    0.01152   -0.00539   -0.03795
 43 Cu    0.00521    0.00094   -0.00650
 44 Cu    0.00653   -0.00166   -0.00439
 45 Cu    0.01774    0.00370   -0.00741
 46 Cu    0.01155    0.00439   -0.00610
 47 Cu    0.01126   -0.00236   -0.00328
 48 H     0.04275    0.05035    0.07176
 49 H    -0.43427    0.09508   -0.25963
 50 H     0.05136    0.05048    0.03946
 51 H    -0.01190    0.02020   -0.00287
 52 H    -0.00560    0.01570    0.00527
 53 H    -0.00212   -0.00685    0.02535
 54 H    -0.00807   -0.01306    0.00913
 55 H     0.01012    0.01749    0.01366
 56 H    -0.02406    0.00933    0.01016
 57 H     0.00981   -0.00371    0.00276
 58 H     0.00232   -0.00121    0.00676
 59 H     0.00121   -0.00272    0.01105
 60 H     0.00188    0.00054   -0.00201
 61 H     0.00123   -0.00454   -0.00329
 62 H     0.00517   -0.00255    0.00722
 63 H    -0.01932    0.02369    0.01220
 64 H    -0.00020    0.00139    0.00301
 65 H     0.00209    0.00305    0.00450
 66 O     0.06974    0.01926    0.02838
 67 O    -0.01093    0.00389    0.00191
 68 O     0.00796    0.00276    0.00942
 69 O    -0.00245   -0.01703    0.00221
 70 O     0.00615   -0.00232    0.00520
 71 O    -0.00313   -0.00246    0.00320
 72 O     0.00352    0.00291    0.00868
 73 O    -0.00002    0.00310    0.00444

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    H       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     1.164247    1.465238   14.198632    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453622    3.679133   14.179998    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.760834    1.467405   14.203179    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029938    3.680329   14.199016    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.333071    4.376590   16.375148    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.062597    2.180809   16.361720    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.738028    4.411772   16.261526    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.488240    2.174053   16.280756    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740526    5.914108   14.191343    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025195    8.130577   14.188386    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305783    5.885611   14.217879    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588789    8.138092   14.179528    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.600694    6.625925   16.270979    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310649    8.825766   16.290159    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.032435    6.615488   16.304755    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309228    1.452766   14.194118    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593407    3.684782   14.178722    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.196186    4.416093   16.246057    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.638704    2.156915   16.307654    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167217    5.914466   14.183467    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457194    8.133197   14.176333    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.748236    8.855455   16.266297    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457194    6.637282   16.291494    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.175361    8.846169   16.252713    ( 0.0000,  0.0000,  0.0000)
  48 H      0.383858    1.861334   19.719633    ( 0.0000,  0.0000,  0.0000)
  49 H      6.666644    2.989158   17.356945    ( 0.0000,  0.0000,  0.0000)
  50 H      6.674588    2.552821   20.036077    ( 0.0000,  0.0000,  0.0000)
  51 H      3.005999    4.622934   19.658756    ( 0.0000,  0.0000,  0.0000)
  52 H      4.185540    4.479898   18.593147    ( 0.0000,  0.0000,  0.0000)
  53 H      0.736886    3.983203   19.664599    ( 0.0000,  0.0000,  0.0000)
  54 H      1.371313    4.914547   18.533577    ( 0.0000,  0.0000,  0.0000)
  55 H      4.748478    1.498214   20.275887    ( 0.0000,  0.0000,  0.0000)
  56 H      4.656868    3.076512   20.305972    ( 0.0000,  0.0000,  0.0000)
  57 H      0.366493    6.172972   19.671685    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354325    7.072081   18.570605    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095797    6.821207   20.119008    ( 0.0000,  0.0000,  0.0000)
  60 H      3.017406    8.993985   19.655477    ( 0.0000,  0.0000,  0.0000)
  61 H      4.194925    8.942339   18.580535    ( 0.0000,  0.0000,  0.0000)
  62 H      0.803916    8.462882   19.703544    ( 0.0000,  0.0000,  0.0000)
  63 H      1.350311    9.358188   18.540853    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659877    5.887938   20.073706    ( 0.0000,  0.0000,  0.0000)
  65 H      4.597547    7.613045   20.081285    ( 0.0000,  0.0000,  0.0000)
  66 O      7.591939    2.716694   19.609180    ( 0.0000,  0.0000,  0.0000)
  67 O      4.024399    4.566049   19.580597    ( 0.0000,  0.0000,  0.0000)
  68 O      1.363920    0.385147   19.545156    ( 0.0000,  0.0000,  0.0000)
  69 O      5.180014    2.307235   20.666759    ( 0.0000,  0.0000,  0.0000)
  70 O      7.493688    7.020474   19.568739    ( 0.0000,  0.0000,  0.0000)
  71 O      4.033782    8.895738   19.572296    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322706    4.852072   19.536013    ( 0.0000,  0.0000,  0.0000)
  73 O      5.100720    6.760307   20.460576    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:28:59  -6.17   +inf  -270.270199    2             
iter:   2  18:30:02  -5.80  -3.92  -270.269846    2             
iter:   3  18:31:06  -6.73  -4.00  -270.269634    2             
iter:   4  18:32:10  -7.93  -5.29  -270.269628    2             

Converged after 4 iterations.

Dipole moment: (40.742539, -2.601936, 0.056579) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -610.065497
Potential:     +456.700308
External:        +0.000000
XC:            -127.614675
Entropy (-ST):   -0.519328
Local:          +10.969900
--------------------------
Free energy:   -270.529292
Extrapolated:  -270.269628

Fermi level: -2.27864

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53776    0.23257
  0   296     -2.50537    0.22653
  0   297     -2.36230    0.17444
  0   298     -2.03851    0.02077

  1   295     -2.61311    0.24148
  1   296     -2.56008    0.23586
  1   297     -2.45629    0.21382
  1   298     -2.38320    0.18498



Forces in eV/Ang:
  0 Cu    0.00250   -0.00450    0.03595
  1 Cu   -0.00470   -0.00216    0.05076
  2 Cu    0.00221   -0.00204    0.03949
  3 Cu    0.00059   -0.00119    0.03010
  4 Cu    0.01109   -0.01600   -0.05115
  5 Cu    0.00982    0.00996    0.03689
  6 Cu   -0.01237   -0.02975   -0.04053
  7 Cu    0.00061   -0.02052   -0.06025
  8 Cu    0.00697   -0.00218    0.00230
  9 Cu    0.00871   -0.00459   -0.00637
 10 Cu    0.01679    0.00107    0.00780
 11 Cu   -0.00012   -0.00406   -0.01255
 12 Cu   -0.00333    0.04633   -0.04174
 13 Cu    0.04109    0.01563    0.03060
 14 Cu    0.00148   -0.00055   -0.00966
 15 Cu    0.01998   -0.00237   -0.00495
 16 Cu   -0.00220    0.00309    0.04901
 17 Cu    0.00828   -0.00109    0.04010
 18 Cu    0.00614    0.00493    0.03332
 19 Cu   -0.01014    0.00041    0.04126
 20 Cu   -0.00534   -0.06192   -0.00968
 21 Cu    0.01379   -0.00833   -0.03379
 22 Cu   -0.01737    0.01094   -0.06702
 23 Cu    0.00519   -0.00320   -0.00191
 24 Cu    0.00578   -0.00082   -0.00592
 25 Cu    0.00371   -0.00262   -0.00308
 26 Cu    0.00671   -0.00205   -0.00483
 27 Cu    0.01263   -0.00161   -0.00442
 28 Cu    0.01321   -0.00951   -0.00883
 29 Cu    0.00434    0.00324   -0.00708
 30 Cu   -0.00352    0.00086    0.04844
 31 Cu    0.00457   -0.00062    0.04152
 32 Cu    0.01498   -0.00157   -0.07682
 33 Cu    0.01495   -0.03032   -0.09841
 34 Cu    0.00702   -0.00320    0.00119
 35 Cu    0.00772   -0.00495   -0.00047
 36 Cu    0.01894    0.00504   -0.01477
 37 Cu    0.03551   -0.00081    0.01570
 38 Cu   -0.00138    0.00358    0.04243
 39 Cu    0.00346    0.00566    0.05115
 40 Cu   -0.00055   -0.01359   -0.07350
 41 Cu    0.01739   -0.02407   -0.07584
 42 Cu    0.01149   -0.00528   -0.03790
 43 Cu    0.00492    0.00072   -0.00639
 44 Cu    0.00640   -0.00081   -0.00382
 45 Cu    0.01747    0.00446   -0.00646
 46 Cu    0.01124    0.00486   -0.00507
 47 Cu    0.01160   -0.00195   -0.00265
 48 H     0.04657    0.04412    0.07252
 49 H    -0.43414    0.09518   -0.25966
 50 H     0.05416    0.05030    0.03822
 51 H    -0.01224    0.02001   -0.00289
 52 H    -0.00549    0.01551    0.00468
 53 H    -0.00171   -0.00697    0.02524
 54 H    -0.00806   -0.01310    0.00898
 55 H     0.00675    0.01067    0.01036
 56 H    -0.02136    0.00502    0.01186
 57 H     0.00974   -0.00355    0.00267
 58 H     0.00237   -0.00126    0.00686
 59 H     0.00133   -0.00262    0.01095
 60 H     0.00117    0.00067   -0.00195
 61 H     0.00092   -0.00457   -0.00175
 62 H     0.00606   -0.00137    0.00698
 63 H    -0.01916    0.02366    0.01238
 64 H    -0.00009    0.00173    0.00313
 65 H     0.00180    0.00356    0.00425
 66 O     0.06434    0.02355    0.02849
 67 O    -0.01022    0.00300    0.00209
 68 O     0.00805    0.00170    0.00951
 69 O    -0.00186   -0.00835    0.00205
 70 O     0.00591   -0.00252    0.00472
 71 O    -0.00213   -0.00240    0.00188
 72 O     0.00352    0.00277    0.00830
 73 O     0.00005    0.00189    0.00430

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    H       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     1.164242    1.465235   14.198635    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453625    3.679127   14.179990    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.760835    1.467399   14.203175    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029937    3.680321   14.199004    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.333069    4.376618   16.375103    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.062585    2.180812   16.361694    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.738022    4.411767   16.261514    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.488236    2.174046   16.280746    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740527    5.914104   14.191340    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025197    8.130576   14.188378    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305784    5.885611   14.217868    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588791    8.138093   14.179524    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.600700    6.625934   16.270973    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310649    8.825761   16.290148    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.032430    6.615493   16.304744    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309230    1.452763   14.194123    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593410    3.684774   14.178718    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.196182    4.416087   16.246055    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.638696    2.156929   16.307662    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167218    5.914464   14.183461    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457193    8.133195   14.176325    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.748235    8.855451   16.266287    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457197    6.637279   16.291488    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.175359    8.846169   16.252706    ( 0.0000,  0.0000,  0.0000)
  48 H      0.383870    1.861388   19.719543    ( 0.0000,  0.0000,  0.0000)
  49 H      6.666706    2.989309   17.356928    ( 0.0000,  0.0000,  0.0000)
  50 H      6.674617    2.552819   20.036087    ( 0.0000,  0.0000,  0.0000)
  51 H      3.006005    4.622889   19.658739    ( 0.0000,  0.0000,  0.0000)
  52 H      4.185547    4.479917   18.593138    ( 0.0000,  0.0000,  0.0000)
  53 H      0.736895    3.983185   19.664629    ( 0.0000,  0.0000,  0.0000)
  54 H      1.371337    4.914514   18.533599    ( 0.0000,  0.0000,  0.0000)
  55 H      4.748582    1.498282   20.275927    ( 0.0000,  0.0000,  0.0000)
  56 H      4.656856    3.076556   20.305985    ( 0.0000,  0.0000,  0.0000)
  57 H      0.366510    6.172959   19.671691    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354333    7.072082   18.570618    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095799    6.821193   20.119032    ( 0.0000,  0.0000,  0.0000)
  60 H      3.017457    8.994038   19.655501    ( 0.0000,  0.0000,  0.0000)
  61 H      4.194932    8.942340   18.580509    ( 0.0000,  0.0000,  0.0000)
  62 H      0.803943    8.462869   19.703560    ( 0.0000,  0.0000,  0.0000)
  63 H      1.350356    9.358150   18.540843    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659887    5.887937   20.073706    ( 0.0000,  0.0000,  0.0000)
  65 H      4.597549    7.613053   20.081291    ( 0.0000,  0.0000,  0.0000)
  66 O      7.592098    2.716627   19.609195    ( 0.0000,  0.0000,  0.0000)
  67 O      4.024398    4.565957   19.580583    ( 0.0000,  0.0000,  0.0000)
  68 O      1.363956    0.385158   19.545145    ( 0.0000,  0.0000,  0.0000)
  69 O      5.180067    2.307104   20.666747    ( 0.0000,  0.0000,  0.0000)
  70 O      7.493697    7.020459   19.568751    ( 0.0000,  0.0000,  0.0000)
  71 O      4.033797    8.895750   19.572313    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322729    4.852058   19.536031    ( 0.0000,  0.0000,  0.0000)
  73 O      5.100712    6.760314   20.460578    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:35:03  -6.71   +inf  -270.269652    2             
iter:   2  18:36:07  -6.66  -4.32  -270.269701    2             
iter:   3  18:37:10  -7.53  -4.42  -270.269625    2             

Converged after 3 iterations.

Dipole moment: (40.736373, -2.603366, 0.056842) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -610.070222
Potential:     +456.705788
External:        +0.000000
XC:            -127.615705
Entropy (-ST):   -0.519336
Local:          +10.970181
--------------------------
Free energy:   -270.529293
Extrapolated:  -270.269625

Fermi level: -2.27843

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53757    0.23258
  0   296     -2.50521    0.22654
  0   297     -2.36211    0.17445
  0   298     -2.03829    0.02077

  1   295     -2.61287    0.24148
  1   296     -2.55987    0.23586
  1   297     -2.45607    0.21381
  1   298     -2.38299    0.18498



Forces in eV/Ang:
  0 Cu    0.00255   -0.00412    0.03650
  1 Cu   -0.00472   -0.00199    0.05117
  2 Cu    0.00231   -0.00170    0.03975
  3 Cu    0.00060   -0.00103    0.03069
  4 Cu    0.01113   -0.01614   -0.05138
  5 Cu    0.01002    0.01026    0.03658
  6 Cu   -0.01237   -0.02967   -0.04087
  7 Cu    0.00035   -0.02037   -0.06047
  8 Cu    0.00662   -0.00240    0.00093
  9 Cu    0.00887   -0.00307   -0.00711
 10 Cu    0.01716    0.00095    0.00600
 11 Cu   -0.00027   -0.00280   -0.01357
 12 Cu   -0.00353    0.04659   -0.04294
 13 Cu    0.04193    0.01574    0.02990
 14 Cu    0.00092    0.00124   -0.01160
 15 Cu    0.01970   -0.00184   -0.00576
 16 Cu   -0.00200    0.00288    0.04893
 17 Cu    0.00821   -0.00153    0.03981
 18 Cu    0.00615    0.00460    0.03330
 19 Cu   -0.00997    0.00020    0.04131
 20 Cu   -0.00565   -0.06203   -0.00896
 21 Cu    0.01388   -0.00847   -0.03312
 22 Cu   -0.01760    0.01061   -0.06673
 23 Cu    0.00508   -0.00280   -0.00165
 24 Cu    0.00586   -0.00213   -0.00642
 25 Cu    0.00315   -0.00224   -0.00338
 26 Cu    0.00644   -0.00286   -0.00522
 27 Cu    0.01301   -0.00129   -0.00659
 28 Cu    0.01341   -0.01023   -0.00996
 29 Cu    0.00345    0.00314   -0.00937
 30 Cu   -0.00366    0.00109    0.04877
 31 Cu    0.00457   -0.00022    0.04193
 32 Cu    0.01504   -0.00124   -0.07694
 33 Cu    0.01493   -0.03040   -0.09894
 34 Cu    0.00701   -0.00366    0.00012
 35 Cu    0.00764   -0.00395   -0.00166
 36 Cu    0.01986    0.00631   -0.01627
 37 Cu    0.03494   -0.00091    0.01533
 38 Cu   -0.00158    0.00327    0.04225
 39 Cu    0.00337    0.00547    0.05089
 40 Cu   -0.00047   -0.01353   -0.07294
 41 Cu    0.01763   -0.02396   -0.07504
 42 Cu    0.01162   -0.00554   -0.03722
 43 Cu    0.00559    0.00102   -0.00623
 44 Cu    0.00659   -0.00246   -0.00443
 45 Cu    0.01802    0.00300   -0.00785
 46 Cu    0.01172    0.00403   -0.00687
 47 Cu    0.01092   -0.00290   -0.00394
 48 H     0.04999    0.03840    0.07337
 49 H    -0.43395    0.09506   -0.25964
 50 H     0.05752    0.05043    0.03681
 51 H    -0.01258    0.01986   -0.00282
 52 H    -0.00544    0.01539    0.00410
 53 H    -0.00151   -0.00731    0.02522
 54 H    -0.00797   -0.01310    0.00870
 55 H     0.00384    0.00469    0.00754
 56 H    -0.01772   -0.00028    0.01432
 57 H     0.00986   -0.00364    0.00270
 58 H     0.00236   -0.00123    0.00671
 59 H     0.00115   -0.00256    0.01102
 60 H     0.00016    0.00067   -0.00180
 61 H     0.00076   -0.00472   -0.00045
 62 H     0.00658   -0.00076    0.00686
 63 H    -0.01910    0.02357    0.01187
 64 H     0.00009    0.00221    0.00343
 65 H     0.00169    0.00368    0.00417
 66 O     0.05824    0.03068    0.02881
 67 O    -0.01017    0.00301    0.00324
 68 O     0.00760   -0.00090    0.00994
 69 O    -0.00015    0.00364    0.00392
 70 O     0.00631   -0.00231    0.00504
 71 O    -0.00185   -0.00291    0.00052
 72 O     0.00375    0.00318    0.00894
 73 O     0.00014    0.00108    0.00439

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    H       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     1.164237    1.465233   14.198636    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453629    3.679121   14.179980    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.760838    1.467391   14.203169    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029935    3.680313   14.198989    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.333066    4.376650   16.375049    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.062571    2.180814   16.361662    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.738014    4.411762   16.261497    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.488232    2.174037   16.280733    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740530    5.914099   14.191337    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025199    8.130574   14.188368    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305784    5.885611   14.217856    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588792    8.138093   14.179518    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.600708    6.625945   16.270965    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310648    8.825753   16.290134    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.032424    6.615499   16.304729    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309233    1.452758   14.194128    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593413    3.684766   14.178713    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.196177    4.416081   16.246052    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.638686    2.156946   16.307672    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167219    5.914461   14.183454    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457193    8.133191   14.176315    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.748235    8.855445   16.266275    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457201    6.637275   16.291480    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.175356    8.846167   16.252697    ( 0.0000,  0.0000,  0.0000)
  48 H      0.383895    1.861434   19.719440    ( 0.0000,  0.0000,  0.0000)
  49 H      6.666779    2.989486   17.356908    ( 0.0000,  0.0000,  0.0000)
  50 H      6.674661    2.552818   20.036096    ( 0.0000,  0.0000,  0.0000)
  51 H      3.006011    4.622836   19.658718    ( 0.0000,  0.0000,  0.0000)
  52 H      4.185555    4.479939   18.593125    ( 0.0000,  0.0000,  0.0000)
  53 H      0.736905    3.983162   19.664664    ( 0.0000,  0.0000,  0.0000)
  54 H      1.371366    4.914475   18.533626    ( 0.0000,  0.0000,  0.0000)
  55 H      4.748694    1.498343   20.275966    ( 0.0000,  0.0000,  0.0000)
  56 H      4.656852    3.076591   20.306007    ( 0.0000,  0.0000,  0.0000)
  57 H      0.366529    6.172944   19.671698    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354344    7.072084   18.570634    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095801    6.821177   20.119060    ( 0.0000,  0.0000,  0.0000)
  60 H      3.017514    8.994102   19.655530    ( 0.0000,  0.0000,  0.0000)
  61 H      4.194940    8.942341   18.580482    ( 0.0000,  0.0000,  0.0000)
  62 H      0.803976    8.462856   19.703577    ( 0.0000,  0.0000,  0.0000)
  63 H      1.350410    9.358105   18.540831    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659899    5.887937   20.073706    ( 0.0000,  0.0000,  0.0000)
  65 H      4.597550    7.613062   20.081296    ( 0.0000,  0.0000,  0.0000)
  66 O      7.592268    2.716567   19.609213    ( 0.0000,  0.0000,  0.0000)
  67 O      4.024397    4.565848   19.580568    ( 0.0000,  0.0000,  0.0000)
  68 O      1.363998    0.385166   19.545132    ( 0.0000,  0.0000,  0.0000)
  69 O      5.180133    2.306982   20.666735    ( 0.0000,  0.0000,  0.0000)
  70 O      7.493707    7.020443   19.568765    ( 0.0000,  0.0000,  0.0000)
  71 O      4.033817    8.895763   19.572328    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322758    4.852042   19.536052    ( 0.0000,  0.0000,  0.0000)
  73 O      5.100704    6.760319   20.460580    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:41:13  -5.97   +inf  -270.269800    2             
iter:   2  18:42:17  -6.78  -4.36  -270.269669    2             
iter:   3  18:43:20  -7.30  -4.52  -270.269656    2             
iter:   4  18:44:24  -6.55  -4.83  -270.269623    2             
iter:   5  18:45:27  -8.28  -5.34  -270.269619    2             

Converged after 5 iterations.

Dipole moment: (40.729906, -2.604684, 0.056910) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -610.043427
Potential:     +456.682311
External:        +0.000000
XC:            -127.618664
Entropy (-ST):   -0.519332
Local:          +10.969827
--------------------------
Free energy:   -270.529285
Extrapolated:  -270.269619

Fermi level: -2.27850

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53762    0.23257
  0   296     -2.50524    0.22654
  0   297     -2.36216    0.17444
  0   298     -2.03835    0.02077

  1   295     -2.61297    0.24148
  1   296     -2.55993    0.23586
  1   297     -2.45612    0.21381
  1   298     -2.38305    0.18498



Forces in eV/Ang:
  0 Cu    0.00251   -0.00456    0.03579
  1 Cu   -0.00471   -0.00216    0.05057
  2 Cu    0.00223   -0.00212    0.03927
  3 Cu    0.00058   -0.00121    0.02999
  4 Cu    0.01105   -0.01606   -0.05149
  5 Cu    0.00980    0.00999    0.03659
  6 Cu   -0.01230   -0.02978   -0.04087
  7 Cu    0.00058   -0.02052   -0.06057
  8 Cu    0.00690   -0.00215    0.00198
  9 Cu    0.00859   -0.00444   -0.00656
 10 Cu    0.01677    0.00112    0.00735
 11 Cu   -0.00010   -0.00394   -0.01278
 12 Cu   -0.00354    0.04608   -0.04200
 13 Cu    0.04147    0.01562    0.03050
 14 Cu    0.00144   -0.00044   -0.01014
 15 Cu    0.01994   -0.00228   -0.00533
 16 Cu   -0.00215    0.00322    0.04867
 17 Cu    0.00826   -0.00116    0.03971
 18 Cu    0.00614    0.00503    0.03302
 19 Cu   -0.01009    0.00039    0.04092
 20 Cu   -0.00536   -0.06195   -0.01000
 21 Cu    0.01382   -0.00830   -0.03413
 22 Cu   -0.01739    0.01093   -0.06740
 23 Cu    0.00508   -0.00312   -0.00216
 24 Cu    0.00580   -0.00092   -0.00623
 25 Cu    0.00368   -0.00259   -0.00329
 26 Cu    0.00671   -0.00206   -0.00515
 27 Cu    0.01268   -0.00152   -0.00501
 28 Cu    0.01326   -0.00916   -0.00903
 29 Cu    0.00422    0.00318   -0.00760
 30 Cu   -0.00354    0.00073    0.04825
 31 Cu    0.00458   -0.00057    0.04138
 32 Cu    0.01504   -0.00153   -0.07710
 33 Cu    0.01495   -0.03038   -0.09874
 34 Cu    0.00709   -0.00320    0.00097
 35 Cu    0.00776   -0.00487   -0.00086
 36 Cu    0.01920    0.00515   -0.01536
 37 Cu    0.03511   -0.00100    0.01541
 38 Cu   -0.00142    0.00366    0.04211
 39 Cu    0.00343    0.00567    0.05074
 40 Cu   -0.00055   -0.01356   -0.07387
 41 Cu    0.01743   -0.02407   -0.07618
 42 Cu    0.01148   -0.00529   -0.03819
 43 Cu    0.00505    0.00072   -0.00651
 44 Cu    0.00637   -0.00096   -0.00409
 45 Cu    0.01764    0.00451   -0.00673
 46 Cu    0.01126    0.00472   -0.00553
 47 Cu    0.01137   -0.00182   -0.00313
 48 H     0.05378    0.03158    0.07462
 49 H    -0.43391    0.09481   -0.25949
 50 H     0.06002    0.05063    0.03546
 51 H    -0.01280    0.01985   -0.00270
 52 H    -0.00531    0.01504    0.00366
 53 H    -0.00101   -0.00702    0.02502
 54 H    -0.00810   -0.01301    0.00856
 55 H    -0.00012   -0.00212    0.00389
 56 H    -0.01490   -0.00418    0.01601
 57 H     0.00972   -0.00342    0.00261
 58 H     0.00238   -0.00130    0.00687
 59 H     0.00139   -0.00244    0.01079
 60 H    -0.00078    0.00050   -0.00191
 61 H     0.00044   -0.00479    0.00128
 62 H     0.00741    0.00048    0.00659
 63 H    -0.01912    0.02356    0.01219
 64 H     0.00004    0.00229    0.00355
 65 H     0.00134    0.00419    0.00380
 66 O     0.04655    0.03906    0.03005
 67 O    -0.00923    0.00336    0.00402
 68 O     0.00622   -0.00143    0.01048
 69 O    -0.00040    0.02157    0.00464
 70 O     0.00595   -0.00272    0.00513
 71 O     0.00092   -0.00311   -0.00227
 72 O     0.00276    0.00277    0.00911
 73 O     0.00012    0.00010    0.00432

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    H       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     1.164229    1.465229   14.198638    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453633    3.679112   14.179967    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.760840    1.467381   14.203162    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029933    3.680302   14.198971    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.333062    4.376690   16.374981    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.062553    2.180818   16.361622    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.738004    4.411755   16.261476    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.488227    2.174026   16.280717    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740532    5.914093   14.191333    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025201    8.130572   14.188356    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305785    5.885610   14.217840    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588794    8.138094   14.179512    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.600718    6.625958   16.270954    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310647    8.825745   16.290117    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.032416    6.615507   16.304711    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309237    1.452752   14.194134    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593417    3.684754   14.178707    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.196171    4.416073   16.246048    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.638674    2.156967   16.307684    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167222    5.914457   14.183445    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457192    8.133187   14.176303    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.748234    8.855437   16.266259    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457206    6.637269   16.291469    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.175353    8.846166   16.252685    ( 0.0000,  0.0000,  0.0000)
  48 H      0.383943    1.861465   19.719311    ( 0.0000,  0.0000,  0.0000)
  49 H      6.666873    2.989712   17.356882    ( 0.0000,  0.0000,  0.0000)
  50 H      6.674729    2.552816   20.036100    ( 0.0000,  0.0000,  0.0000)
  51 H      3.006017    4.622768   19.658692    ( 0.0000,  0.0000,  0.0000)
  52 H      4.185566    4.479966   18.593105    ( 0.0000,  0.0000,  0.0000)
  53 H      0.736921    3.983134   19.664708    ( 0.0000,  0.0000,  0.0000)
  54 H      1.371402    4.914425   18.533658    ( 0.0000,  0.0000,  0.0000)
  55 H      4.748824    1.498392   20.276002    ( 0.0000,  0.0000,  0.0000)
  56 H      4.656861    3.076617   20.306044    ( 0.0000,  0.0000,  0.0000)
  57 H      0.366554    6.172925   19.671706    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354357    7.072086   18.570655    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095804    6.821157   20.119095    ( 0.0000,  0.0000,  0.0000)
  60 H      3.017584    8.994182   19.655567    ( 0.0000,  0.0000,  0.0000)
  61 H      4.194949    8.942341   18.580455    ( 0.0000,  0.0000,  0.0000)
  62 H      0.804022    8.462844   19.703599    ( 0.0000,  0.0000,  0.0000)
  63 H      1.350478    9.358048   18.540816    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659915    5.887937   20.073706    ( 0.0000,  0.0000,  0.0000)
  65 H      4.597552    7.613076   20.081302    ( 0.0000,  0.0000,  0.0000)
  66 O      7.592452    2.716518   19.609238    ( 0.0000,  0.0000,  0.0000)
  67 O      4.024398    4.565707   19.580553    ( 0.0000,  0.0000,  0.0000)
  68 O      1.364050    0.385170   19.545118    ( 0.0000,  0.0000,  0.0000)
  69 O      5.180222    2.306881   20.666725    ( 0.0000,  0.0000,  0.0000)
  70 O      7.493721    7.020421   19.568784    ( 0.0000,  0.0000,  0.0000)
  71 O      4.033848    8.895778   19.572340    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322792    4.852021   19.536081    ( 0.0000,  0.0000,  0.0000)
  73 O      5.100693    6.760322   20.460583    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:47:22  -6.97   +inf  -270.269675    2             
iter:   2  18:48:26  -7.00  -4.49  -270.269611    2             
iter:   3  18:49:29  -7.91  -4.56  -270.269614    2             

Converged after 3 iterations.

Dipole moment: (40.723107, -2.606886, 0.056856) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -610.096154
Potential:     +456.730869
External:        +0.000000
XC:            -127.615010
Entropy (-ST):   -0.519326
Local:          +10.970345
--------------------------
Free energy:   -270.529277
Extrapolated:  -270.269614

Fermi level: -2.27839

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53752    0.23257
  0   296     -2.50513    0.22653
  0   297     -2.36206    0.17444
  0   298     -2.03825    0.02077

  1   295     -2.61284    0.24148
  1   296     -2.55982    0.23586
  1   297     -2.45604    0.21382
  1   298     -2.38295    0.18498



Forces in eV/Ang:
  0 Cu    0.00253   -0.00401    0.03633
  1 Cu   -0.00469   -0.00195    0.05098
  2 Cu    0.00223   -0.00158    0.03980
  3 Cu    0.00064   -0.00097    0.03018
  4 Cu    0.01126   -0.01586   -0.05101
  5 Cu    0.00999    0.01006    0.03728
  6 Cu   -0.01256   -0.02962   -0.04039
  7 Cu    0.00058   -0.02036   -0.05987
  8 Cu    0.00718   -0.00240    0.00165
  9 Cu    0.00884   -0.00359   -0.00680
 10 Cu    0.01694    0.00087    0.00701
 11 Cu   -0.00019   -0.00293   -0.01329
 12 Cu   -0.00307    0.04680   -0.04226
 13 Cu    0.04080    0.01588    0.02952
 14 Cu    0.00119    0.00084   -0.01080
 15 Cu    0.01976   -0.00203   -0.00544
 16 Cu   -0.00224    0.00257    0.04933
 17 Cu    0.00825   -0.00131    0.04054
 18 Cu    0.00618    0.00446    0.03367
 19 Cu   -0.01015    0.00021    0.04175
 20 Cu   -0.00545   -0.06209   -0.00873
 21 Cu    0.01376   -0.00852   -0.03294
 22 Cu   -0.01746    0.01079   -0.06628
 23 Cu    0.00542   -0.00287   -0.00177
 24 Cu    0.00558   -0.00175   -0.00602
 25 Cu    0.00351   -0.00228   -0.00301
 26 Cu    0.00648   -0.00314   -0.00499
 27 Cu    0.01244   -0.00184   -0.00574
 28 Cu    0.01317   -0.01082   -0.00996
 29 Cu    0.00429    0.00306   -0.00858
 30 Cu   -0.00358    0.00137    0.04871
 31 Cu    0.00450   -0.00039    0.04162
 32 Cu    0.01484   -0.00146   -0.07665
 33 Cu    0.01499   -0.03015   -0.09844
 34 Cu    0.00663   -0.00349    0.00007
 35 Cu    0.00752   -0.00374   -0.00132
 36 Cu    0.01914    0.00603   -0.01535
 37 Cu    0.03602   -0.00044    0.01537
 38 Cu   -0.00137    0.00312    0.04270
 39 Cu    0.00351    0.00543    0.05163
 40 Cu   -0.00053   -0.01380   -0.07265
 41 Cu    0.01749   -0.02423   -0.07486
 42 Cu    0.01162   -0.00539   -0.03714
 43 Cu    0.00487    0.00093   -0.00619
 44 Cu    0.00679   -0.00168   -0.00386
 45 Cu    0.01738    0.00338   -0.00773
 46 Cu    0.01135    0.00455   -0.00613
 47 Cu    0.01169   -0.00274   -0.00340
 48 H     0.05672    0.02732    0.07497
 49 H    -0.43342    0.09530   -0.25940
 50 H     0.06326    0.05050    0.03436
 51 H    -0.01315    0.01935   -0.00272
 52 H    -0.00534    0.01487    0.00316
 53 H    -0.00069   -0.00769    0.02505
 54 H    -0.00790   -0.01320    0.00835
 55 H    -0.00188   -0.00675    0.00192
 56 H    -0.01225   -0.00830    0.01784
 57 H     0.00982   -0.00346    0.00262
 58 H     0.00243   -0.00133    0.00669
 59 H     0.00122   -0.00239    0.01092
 60 H    -0.00164    0.00079   -0.00164
 61 H     0.00024   -0.00486    0.00225
 62 H     0.00794    0.00089    0.00656
 63 H    -0.01876    0.02339    0.01170
 64 H     0.00030    0.00283    0.00389
 65 H     0.00130    0.00426    0.00383
 66 O     0.04532    0.04310    0.02912
 67 O    -0.00982    0.00183    0.00399
 68 O     0.00748   -0.00402    0.01061
 69 O     0.00168    0.02533    0.00558
 70 O     0.00624   -0.00224    0.00462
 71 O     0.00024   -0.00240   -0.00198
 72 O     0.00442    0.00304    0.00880
 73 O     0.00040   -0.00110    0.00442

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    H       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     1.164221    1.465224   14.198641    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453639    3.679103   14.179951    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.760844    1.467369   14.203154    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029930    3.680289   14.198947    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.333059    4.376741   16.374896    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.062530    2.180822   16.361570    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737991    4.411747   16.261449    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.488220    2.174013   16.280697    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740536    5.914086   14.191328    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025203    8.130568   14.188340    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305786    5.885610   14.217821    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588796    8.138094   14.179503    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.600730    6.625974   16.270941    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310646    8.825733   16.290095    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.032406    6.615517   16.304686    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309241    1.452744   14.194142    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593422    3.684741   14.178698    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.196163    4.416064   16.246042    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.638659    2.156995   16.307698    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167224    5.914453   14.183434    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457191    8.133181   14.176288    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.748232    8.855427   16.266239    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457211    6.637263   16.291455    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.175349    8.846164   16.252670    ( 0.0000,  0.0000,  0.0000)
  48 H      0.384022    1.861472   19.719155    ( 0.0000,  0.0000,  0.0000)
  49 H      6.666991    2.989996   17.356850    ( 0.0000,  0.0000,  0.0000)
  50 H      6.674832    2.552815   20.036099    ( 0.0000,  0.0000,  0.0000)
  51 H      3.006022    4.622682   19.658660    ( 0.0000,  0.0000,  0.0000)
  52 H      4.185580    4.479997   18.593079    ( 0.0000,  0.0000,  0.0000)
  53 H      0.736943    3.983097   19.664763    ( 0.0000,  0.0000,  0.0000)
  54 H      1.371448    4.914363   18.533698    ( 0.0000,  0.0000,  0.0000)
  55 H      4.748970    1.498419   20.276032    ( 0.0000,  0.0000,  0.0000)
  56 H      4.656888    3.076624   20.306102    ( 0.0000,  0.0000,  0.0000)
  57 H      0.366586    6.172901   19.671717    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354373    7.072089   18.570681    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095808    6.821133   20.119138    ( 0.0000,  0.0000,  0.0000)
  60 H      3.017665    8.994282   19.655614    ( 0.0000,  0.0000,  0.0000)
  61 H      4.194959    8.942341   18.580428    ( 0.0000,  0.0000,  0.0000)
  62 H      0.804083    8.462834   19.703625    ( 0.0000,  0.0000,  0.0000)
  63 H      1.350565    9.357975   18.540795    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659936    5.887940   20.073708    ( 0.0000,  0.0000,  0.0000)
  65 H      4.597552    7.613094   20.081308    ( 0.0000,  0.0000,  0.0000)
  66 O      7.592650    2.716491   19.609269    ( 0.0000,  0.0000,  0.0000)
  67 O      4.024400    4.565527   19.580538    ( 0.0000,  0.0000,  0.0000)
  68 O      1.364113    0.385164   19.545102    ( 0.0000,  0.0000,  0.0000)
  69 O      5.180340    2.306811   20.666718    ( 0.0000,  0.0000,  0.0000)
  70 O      7.493737    7.020394   19.568807    ( 0.0000,  0.0000,  0.0000)
  71 O      4.033891    8.895796   19.572349    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322838    4.851996   19.536117    ( 0.0000,  0.0000,  0.0000)
  73 O      5.100680    6.760319   20.460587    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:54:32  -6.39   +inf  -270.269632    2             
iter:   2  18:55:36  -7.63  -4.67  -270.269620    2             
iter:   3  18:56:39  -7.46  -4.84  -270.269602    2             

Converged after 3 iterations.

Dipole moment: (40.715742, -2.609121, 0.057377) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.982396
Potential:     +456.628316
External:        +0.000000
XC:            -127.626189
Entropy (-ST):   -0.519337
Local:          +10.970335
--------------------------
Free energy:   -270.529271
Extrapolated:  -270.269602

Fermi level: -2.27847

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53757    0.23257
  0   296     -2.50521    0.22653
  0   297     -2.36212    0.17443
  0   298     -2.03832    0.02076

  1   295     -2.61295    0.24148
  1   296     -2.55988    0.23586
  1   297     -2.45601    0.21378
  1   298     -2.38301    0.18497



Forces in eV/Ang:
  0 Cu    0.00247   -0.00513    0.03513
  1 Cu   -0.00474   -0.00234    0.05003
  2 Cu    0.00227   -0.00268    0.03854
  3 Cu    0.00052   -0.00141    0.02969
  4 Cu    0.01084   -0.01636   -0.05224
  5 Cu    0.00963    0.01004    0.03581
  6 Cu   -0.01201   -0.02997   -0.04155
  7 Cu    0.00050   -0.02058   -0.06148
  8 Cu    0.00661   -0.00188    0.00162
  9 Cu    0.00826   -0.00477   -0.00657
 10 Cu    0.01672    0.00158    0.00714
 11 Cu   -0.00001   -0.00444   -0.01254
 12 Cu   -0.00371    0.04430   -0.04107
 13 Cu    0.04196    0.01538    0.03110
 14 Cu    0.00154   -0.00111   -0.00980
 15 Cu    0.02010   -0.00227   -0.00510
 16 Cu   -0.00198    0.00389    0.04768
 17 Cu    0.00827   -0.00116    0.03840
 18 Cu    0.00610    0.00557    0.03200
 19 Cu   -0.00996    0.00052    0.03976
 20 Cu   -0.00532   -0.06182   -0.01117
 21 Cu    0.01391   -0.00816   -0.03529
 22 Cu   -0.01736    0.01090   -0.06856
 23 Cu    0.00481   -0.00321   -0.00247
 24 Cu    0.00598   -0.00038   -0.00666
 25 Cu    0.00371   -0.00275   -0.00370
 26 Cu    0.00680   -0.00125   -0.00550
 27 Cu    0.01289   -0.00105   -0.00490
 28 Cu    0.01335   -0.00753   -0.00841
 29 Cu    0.00398    0.00331   -0.00722
 30 Cu   -0.00354    0.00008    0.04756
 31 Cu    0.00467   -0.00063    0.04100
 32 Cu    0.01528   -0.00146   -0.07766
 33 Cu    0.01488   -0.03069   -0.09934
 34 Cu    0.00741   -0.00297    0.00124
 35 Cu    0.00784   -0.00546   -0.00118
 36 Cu    0.01940    0.00457   -0.01541
 37 Cu    0.03445   -0.00148    0.01519
 38 Cu   -0.00155    0.00422    0.04114
 39 Cu    0.00330    0.00585    0.04937
 40 Cu   -0.00059   -0.01333   -0.07494
 41 Cu    0.01744   -0.02383   -0.07750
 42 Cu    0.01136   -0.00530   -0.03900
 43 Cu    0.00528    0.00054   -0.00670
 44 Cu    0.00606   -0.00069   -0.00457
 45 Cu    0.01824    0.00547   -0.00590
 46 Cu    0.01120    0.00474   -0.00532
 47 Cu    0.01075   -0.00092   -0.00295
 48 H     0.05964    0.02214    0.07572
 49 H    -0.43337    0.09465   -0.25939
 50 H     0.06448    0.05083    0.03363
 51 H    -0.01304    0.01909   -0.00258
 52 H    -0.00520    0.01444    0.00319
 53 H    -0.00005   -0.00712    0.02500
 54 H    -0.00787   -0.01316    0.00848
 55 H    -0.00437   -0.01115   -0.00072
 56 H    -0.01073   -0.00984    0.01854
 57 H     0.00972   -0.00322    0.00261
 58 H     0.00249   -0.00131    0.00717
 59 H     0.00163   -0.00234    0.01067
 60 H    -0.00225    0.00068   -0.00176
 61 H     0.00012   -0.00487    0.00368
 62 H     0.00874    0.00182    0.00638
 63 H    -0.01862    0.02312    0.01227
 64 H     0.00010    0.00249    0.00391
 65 H     0.00095    0.00472    0.00338
 66 O     0.03427    0.04967    0.03041
 67 O    -0.00850    0.00194    0.00506
 68 O     0.00636   -0.00452    0.01186
 69 O     0.00162    0.04020    0.00551
 70 O     0.00565   -0.00248    0.00510
 71 O     0.00321   -0.00254   -0.00398
 72 O     0.00347    0.00275    0.00955
 73 O     0.00037   -0.00241    0.00433

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    H       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     1.164210    1.465220   14.198644    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453645    3.679089   14.179932    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.760847    1.467355   14.203143    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029927    3.680271   14.198918    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.333053    4.376800   16.374795    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.062503    2.180827   16.361509    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737976    4.411735   16.261417    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.488212    2.173996   16.280672    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740539    5.914077   14.191320    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025207    8.130566   14.188320    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305787    5.885610   14.217796    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588800    8.138097   14.179492    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.600745    6.625995   16.270925    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310645    8.825723   16.290069    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.032394    6.615528   16.304658    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309246    1.452736   14.194152    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593427    3.684724   14.178687    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.196153    4.416050   16.246036    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.638640    2.157027   16.307714    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167227    5.914446   14.183420    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457190    8.133176   14.176268    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.748231    8.855418   16.266216    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457218    6.637255   16.291439    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.175344    8.846164   16.252652    ( 0.0000,  0.0000,  0.0000)
  48 H      0.384144    1.861442   19.718967    ( 0.0000,  0.0000,  0.0000)
  49 H      6.667136    2.990344   17.356810    ( 0.0000,  0.0000,  0.0000)
  50 H      6.674977    2.552813   20.036089    ( 0.0000,  0.0000,  0.0000)
  51 H      3.006028    4.622574   19.658621    ( 0.0000,  0.0000,  0.0000)
  52 H      4.185598    4.480031   18.593044    ( 0.0000,  0.0000,  0.0000)
  53 H      0.736973    3.983051   19.664829    ( 0.0000,  0.0000,  0.0000)
  54 H      1.371504    4.914287   18.533746    ( 0.0000,  0.0000,  0.0000)
  55 H      4.749130    1.498414   20.276050    ( 0.0000,  0.0000,  0.0000)
  56 H      4.656940    3.076607   20.306186    ( 0.0000,  0.0000,  0.0000)
  57 H      0.366624    6.172872   19.671730    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354394    7.072092   18.570713    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095814    6.821102   20.119191    ( 0.0000,  0.0000,  0.0000)
  60 H      3.017760    8.994406   19.655673    ( 0.0000,  0.0000,  0.0000)
  61 H      4.194970    8.942340   18.580405    ( 0.0000,  0.0000,  0.0000)
  62 H      0.804163    8.462828   19.703656    ( 0.0000,  0.0000,  0.0000)
  63 H      1.350673    9.357883   18.540770    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659962    5.887945   20.073712    ( 0.0000,  0.0000,  0.0000)
  65 H      4.597551    7.613119   20.081314    ( 0.0000,  0.0000,  0.0000)
  66 O      7.592841    2.716501   19.609311    ( 0.0000,  0.0000,  0.0000)
  67 O      4.024406    4.565302   19.580524    ( 0.0000,  0.0000,  0.0000)
  68 O      1.364190    0.385147   19.545086    ( 0.0000,  0.0000,  0.0000)
  69 O      5.180491    2.306806   20.666713    ( 0.0000,  0.0000,  0.0000)
  70 O      7.493758    7.020361   19.568835    ( 0.0000,  0.0000,  0.0000)
  71 O      4.033953    8.895820   19.572349    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322894    4.851964   19.536163    ( 0.0000,  0.0000,  0.0000)
  73 O      5.100664    6.760307   20.460590    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:00:26  -5.46   +inf  -270.271230    2             
iter:   2  19:01:30  -5.32  -3.69  -270.270389    2             
iter:   3  19:02:33  -6.25  -3.76  -270.269636    2             
iter:   4  19:03:37  -6.44  -4.70  -270.269599    2             
iter:   5  19:04:40  -7.53  -5.13  -270.269597    2             

Converged after 5 iterations.

Dipole moment: (40.708797, -2.613615, 0.057189) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -610.097641
Potential:     +456.733621
External:        +0.000000
XC:            -127.615750
Entropy (-ST):   -0.519326
Local:          +10.969836
--------------------------
Free energy:   -270.529260
Extrapolated:  -270.269597

Fermi level: -2.27837

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53747    0.23257
  0   296     -2.50511    0.22653
  0   297     -2.36203    0.17443
  0   298     -2.03822    0.02076

  1   295     -2.61283    0.24148
  1   296     -2.55978    0.23586
  1   297     -2.45596    0.21380
  1   298     -2.38293    0.18498



Forces in eV/Ang:
  0 Cu    0.00253   -0.00468    0.03598
  1 Cu   -0.00471   -0.00187    0.05072
  2 Cu    0.00229   -0.00225    0.03931
  3 Cu    0.00061   -0.00093    0.03014
  4 Cu    0.01113   -0.01592   -0.05172
  5 Cu    0.00989    0.00997    0.03658
  6 Cu   -0.01232   -0.02956   -0.04106
  7 Cu    0.00052   -0.02053   -0.06051
  8 Cu    0.00690   -0.00227    0.00130
  9 Cu    0.00852   -0.00363   -0.00680
 10 Cu    0.01679    0.00108    0.00648
 11 Cu   -0.00018   -0.00316   -0.01335
 12 Cu   -0.00349    0.04587   -0.04175
 13 Cu    0.04154    0.01552    0.03059
 14 Cu    0.00101    0.00038   -0.01040
 15 Cu    0.01957   -0.00199   -0.00480
 16 Cu   -0.00205    0.00339    0.04853
 17 Cu    0.00825   -0.00157    0.03943
 18 Cu    0.00616    0.00511    0.03287
 19 Cu   -0.01001    0.00009    0.04083
 20 Cu   -0.00547   -0.06222   -0.00963
 21 Cu    0.01389   -0.00825   -0.03393
 22 Cu   -0.01750    0.01090   -0.06732
 23 Cu    0.00506   -0.00284   -0.00228
 24 Cu    0.00579   -0.00157   -0.00654
 25 Cu    0.00352   -0.00221   -0.00368
 26 Cu    0.00653   -0.00267   -0.00538
 27 Cu    0.01280   -0.00130   -0.00572
 28 Cu    0.01342   -0.00926   -0.00899
 29 Cu    0.00391    0.00327   -0.00838
 30 Cu   -0.00362    0.00059    0.04834
 31 Cu    0.00455   -0.00017    0.04147
 32 Cu    0.01499   -0.00150   -0.07701
 33 Cu    0.01493   -0.03019   -0.09901
 34 Cu    0.00699   -0.00341    0.00025
 35 Cu    0.00773   -0.00415   -0.00170
 36 Cu    0.01969    0.00560   -0.01529
 37 Cu    0.03533   -0.00132    0.01585
 38 Cu   -0.00153    0.00379    0.04187
 39 Cu    0.00337    0.00538    0.05047
 40 Cu   -0.00057   -0.01383   -0.07350
 41 Cu    0.01755   -0.02425   -0.07581
 42 Cu    0.01154   -0.00528   -0.03788
 43 Cu    0.00522    0.00085   -0.00643
 44 Cu    0.00650   -0.00170   -0.00424
 45 Cu    0.01778    0.00404   -0.00693
 46 Cu    0.01125    0.00455   -0.00596
 47 Cu    0.01105   -0.00191   -0.00307
 48 H     0.05964    0.02203    0.07618
 49 H    -0.43293    0.09432   -0.25902
 50 H     0.06583    0.05110    0.03310
 51 H    -0.01311    0.01897   -0.00241
 52 H    -0.00524    0.01409    0.00316
 53 H     0.00009   -0.00741    0.02488
 54 H    -0.00793   -0.01310    0.00822
 55 H    -0.00423   -0.01074   -0.00056
 56 H    -0.00970   -0.01094    0.01901
 57 H     0.00975   -0.00334    0.00257
 58 H     0.00246   -0.00139    0.00687
 59 H     0.00136   -0.00230    0.01065
 60 H    -0.00310    0.00042   -0.00173
 61 H     0.00016   -0.00494    0.00382
 62 H     0.00836    0.00134    0.00646
 63 H    -0.01867    0.02309    0.01170
 64 H     0.00002    0.00249    0.00415
 65 H     0.00122    0.00413    0.00350
 66 O     0.03193    0.05371    0.02996
 67 O    -0.00927    0.00338    0.00454
 68 O     0.00587   -0.00515    0.01129
 69 O     0.00194    0.04408    0.00748
 70 O     0.00615   -0.00233    0.00489
 71 O     0.00365   -0.00250   -0.00506
 72 O     0.00344    0.00322    0.00921
 73 O     0.00035   -0.00195    0.00436

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    H       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     1.164197    1.465213   14.198647    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453653    3.679073   14.179908    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.760852    1.467338   14.203128    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029923    3.680251   14.198882    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.333047    4.376871   16.374671    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.062469    2.180833   16.361434    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737957    4.411721   16.261377    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.488202    2.173976   16.280643    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740544    5.914067   14.191309    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025211    8.130562   14.188295    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305789    5.885609   14.217764    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588803    8.138099   14.179478    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.600764    6.626020   16.270905    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310643    8.825710   16.290037    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.032380    6.615543   16.304623    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309253    1.452725   14.194163    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593435    3.684703   14.178673    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.196142    4.416034   16.246028    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.638617    2.157066   16.307736    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167230    5.914439   14.183403    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457188    8.133169   14.176244    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.748231    8.855407   16.266188    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457225    6.637246   16.291419    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.175336    8.846164   16.252631    ( 0.0000,  0.0000,  0.0000)
  48 H      0.384315    1.861367   19.718743    ( 0.0000,  0.0000,  0.0000)
  49 H      6.667313    2.990767   17.356762    ( 0.0000,  0.0000,  0.0000)
  50 H      6.675175    2.552813   20.036069    ( 0.0000,  0.0000,  0.0000)
  51 H      3.006032    4.622440   19.658574    ( 0.0000,  0.0000,  0.0000)
  52 H      4.185621    4.480069   18.592999    ( 0.0000,  0.0000,  0.0000)
  53 H      0.737013    3.982994   19.664909    ( 0.0000,  0.0000,  0.0000)
  54 H      1.371574    4.914195   18.533803    ( 0.0000,  0.0000,  0.0000)
  55 H      4.749306    1.498370   20.276055    ( 0.0000,  0.0000,  0.0000)
  56 H      4.657023    3.076557   20.306302    ( 0.0000,  0.0000,  0.0000)
  57 H      0.366671    6.172838   19.671745    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354420    7.072096   18.570753    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095821    6.821065   20.119255    ( 0.0000,  0.0000,  0.0000)
  60 H      3.017868    8.994556   19.655744    ( 0.0000,  0.0000,  0.0000)
  61 H      4.194981    8.942338   18.580388    ( 0.0000,  0.0000,  0.0000)
  62 H      0.804265    8.462827   19.703693    ( 0.0000,  0.0000,  0.0000)
  63 H      1.350806    9.357771   18.540738    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659994    5.887950   20.073718    ( 0.0000,  0.0000,  0.0000)
  65 H      4.597549    7.613150   20.081319    ( 0.0000,  0.0000,  0.0000)
  66 O      7.593020    2.716564   19.609363    ( 0.0000,  0.0000,  0.0000)
  67 O      4.024415    4.565026   19.580512    ( 0.0000,  0.0000,  0.0000)
  68 O      1.364280    0.385116   19.545069    ( 0.0000,  0.0000,  0.0000)
  69 O      5.180683    2.306884   20.666718    ( 0.0000,  0.0000,  0.0000)
  70 O      7.493782    7.020321   19.568870    ( 0.0000,  0.0000,  0.0000)
  71 O      4.034040    8.895848   19.572338    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322962    4.851927   19.536220    ( 0.0000,  0.0000,  0.0000)
  73 O      5.100646    6.760286   20.460595    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:06:36  -6.12   +inf  -270.269911    2             
iter:   2  19:07:40  -6.14  -4.09  -270.269683    2             
iter:   3  19:08:44  -7.05  -4.16  -270.269604    2             
iter:   4  19:09:47  -7.19  -4.99  -270.269594    2             
iter:   5  19:10:51  -7.71  -5.20  -270.269597    2             

Converged after 5 iterations.

Dipole moment: (40.702583, -2.618805, 0.057172) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -610.055864
Potential:     +456.695906
External:        +0.000000
XC:            -127.619617
Entropy (-ST):   -0.519321
Local:          +10.969638
--------------------------
Free energy:   -270.529257
Extrapolated:  -270.269597

Fermi level: -2.27827

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53735    0.23257
  0   296     -2.50499    0.22653
  0   297     -2.36193    0.17443
  0   298     -2.03813    0.02077

  1   295     -2.61273    0.24148
  1   296     -2.55967    0.23586
  1   297     -2.45589    0.21381
  1   298     -2.38284    0.18499



Forces in eV/Ang:
  0 Cu    0.00249   -0.00469    0.03610
  1 Cu   -0.00471   -0.00211    0.05086
  2 Cu    0.00228   -0.00222    0.03956
  3 Cu    0.00056   -0.00117    0.03032
  4 Cu    0.01100   -0.01609   -0.05175
  5 Cu    0.00973    0.01002    0.03653
  6 Cu   -0.01219   -0.02983   -0.04102
  7 Cu    0.00062   -0.02049   -0.06065
  8 Cu    0.00694   -0.00210    0.00160
  9 Cu    0.00831   -0.00411   -0.00636
 10 Cu    0.01662    0.00129    0.00702
 11 Cu   -0.00005   -0.00356   -0.01268
 12 Cu   -0.00373    0.04543   -0.04114
 13 Cu    0.04151    0.01558    0.03077
 14 Cu    0.00149   -0.00009   -0.00968
 15 Cu    0.01987   -0.00204   -0.00490
 16 Cu   -0.00210    0.00336    0.04882
 17 Cu    0.00825   -0.00130    0.03980
 18 Cu    0.00615    0.00516    0.03318
 19 Cu   -0.01005    0.00032    0.04107
 20 Cu   -0.00534   -0.06201   -0.01014
 21 Cu    0.01382   -0.00827   -0.03429
 22 Cu   -0.01737    0.01085   -0.06753
 23 Cu    0.00502   -0.00304   -0.00224
 24 Cu    0.00573   -0.00106   -0.00625
 25 Cu    0.00370   -0.00241   -0.00330
 26 Cu    0.00666   -0.00228   -0.00529
 27 Cu    0.01261   -0.00147   -0.00502
 28 Cu    0.01329   -0.00855   -0.00854
 29 Cu    0.00417    0.00310   -0.00742
 30 Cu   -0.00358    0.00062    0.04850
 31 Cu    0.00460   -0.00047    0.04170
 32 Cu    0.01507   -0.00146   -0.07705
 33 Cu    0.01492   -0.03043   -0.09888
 34 Cu    0.00710   -0.00310    0.00077
 35 Cu    0.00774   -0.00453   -0.00133
 36 Cu    0.01942    0.00543   -0.01515
 37 Cu    0.03496   -0.00138    0.01543
 38 Cu   -0.00149    0.00377    0.04228
 39 Cu    0.00341    0.00562    0.05082
 40 Cu   -0.00057   -0.01365   -0.07390
 41 Cu    0.01744   -0.02415   -0.07626
 42 Cu    0.01148   -0.00532   -0.03815
 43 Cu    0.00507    0.00064   -0.00626
 44 Cu    0.00639   -0.00115   -0.00397
 45 Cu    0.01783    0.00460   -0.00629
 46 Cu    0.01112    0.00468   -0.00539
 47 Cu    0.01109   -0.00157   -0.00286
 48 H     0.05854    0.02399    0.07609
 49 H    -0.43260    0.09413   -0.25882
 50 H     0.06442    0.05134    0.03376
 51 H    -0.01275    0.01863   -0.00229
 52 H    -0.00525    0.01364    0.00362
 53 H     0.00059   -0.00694    0.02486
 54 H    -0.00791   -0.01303    0.00833
 55 H    -0.00268   -0.00774    0.00062
 56 H    -0.01130   -0.00781    0.01752
 57 H     0.00966   -0.00321    0.00250
 58 H     0.00249   -0.00150    0.00698
 59 H     0.00161   -0.00232    0.01038
 60 H    -0.00310    0.00019   -0.00185
 61 H     0.00029   -0.00494    0.00361
 62 H     0.00821    0.00088    0.00654
 63 H    -0.01847    0.02276    0.01208
 64 H    -0.00033    0.00179    0.00407
 65 H     0.00130    0.00385    0.00334
 66 O     0.03062    0.05302    0.02979
 67 O    -0.00905    0.00360    0.00419
 68 O     0.00608   -0.00446    0.01172
 69 O     0.00168    0.04239    0.00698
 70 O     0.00578   -0.00229    0.00488
 71 O     0.00483   -0.00184   -0.00468
 72 O     0.00321    0.00290    0.00917
 73 O     0.00034   -0.00203    0.00435

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    H       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     1.164181    1.465206   14.198651    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453660    3.679054   14.179881    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.760856    1.467318   14.203111    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029919    3.680226   14.198840    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.333039    4.376956   16.374523    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.062429    2.180840   16.361344    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737935    4.411703   16.261331    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.488190    2.173953   16.280609    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740549    5.914054   14.191296    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025216    8.130559   14.188264    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305792    5.885609   14.217726    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588808    8.138101   14.179460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.600787    6.626050   16.270882    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310641    8.825698   16.290001    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.032362    6.615561   16.304582    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309261    1.452712   14.194178    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593444    3.684678   14.178655    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.196129    4.416014   16.246020    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.638588    2.157113   16.307761    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167235    5.914429   14.183382    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457185    8.133160   14.176215    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.748230    8.855395   16.266156    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457234    6.637234   16.291395    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.175327    8.846166   16.252606    ( 0.0000,  0.0000,  0.0000)
  48 H      0.384543    1.861245   19.718474    ( 0.0000,  0.0000,  0.0000)
  49 H      6.667528    2.991280   17.356704    ( 0.0000,  0.0000,  0.0000)
  50 H      6.675432    2.552816   20.036037    ( 0.0000,  0.0000,  0.0000)
  51 H      3.006038    4.622274   19.658517    ( 0.0000,  0.0000,  0.0000)
  52 H      4.185648    4.480109   18.592943    ( 0.0000,  0.0000,  0.0000)
  53 H      0.737068    3.982926   19.665006    ( 0.0000,  0.0000,  0.0000)
  54 H      1.371660    4.914085   18.533872    ( 0.0000,  0.0000,  0.0000)
  55 H      4.749508    1.498287   20.276049    ( 0.0000,  0.0000,  0.0000)
  56 H      4.657140    3.076478   20.306453    ( 0.0000,  0.0000,  0.0000)
  57 H      0.366729    6.172797   19.671764    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354451    7.072101   18.570803    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095830    6.821020   20.119331    ( 0.0000,  0.0000,  0.0000)
  60 H      3.017992    8.994737   19.655831    ( 0.0000,  0.0000,  0.0000)
  61 H      4.194994    8.942336   18.580375    ( 0.0000,  0.0000,  0.0000)
  62 H      0.804392    8.462828   19.703737    ( 0.0000,  0.0000,  0.0000)
  63 H      1.350970    9.357631   18.540698    ( 0.0000,  0.0000,  0.0000)
  64 H      4.660032    5.887956   20.073727    ( 0.0000,  0.0000,  0.0000)
  65 H      4.597546    7.613186   20.081322    ( 0.0000,  0.0000,  0.0000)
  66 O      7.593180    2.716691   19.609427    ( 0.0000,  0.0000,  0.0000)
  67 O      4.024428    4.564689   19.580499    ( 0.0000,  0.0000,  0.0000)
  68 O      1.364387    0.385068   19.545051    ( 0.0000,  0.0000,  0.0000)
  69 O      5.180925    2.307060   20.666733    ( 0.0000,  0.0000,  0.0000)
  70 O      7.493812    7.020273   19.568913    ( 0.0000,  0.0000,  0.0000)
  71 O      4.034158    8.895884   19.572314    ( 0.0000,  0.0000,  0.0000)
  72 O      1.323044    4.851882   19.536291    ( 0.0000,  0.0000,  0.0000)
  73 O      5.100624    6.760253   20.460599    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:12:32  -6.45   +inf  -270.269681    2             
iter:   2  19:13:36  -6.87  -4.42  -270.269598    2             
iter:   3  19:14:39  -7.75  -4.47  -270.269596    2             

Converged after 3 iterations.

Dipole moment: (40.697084, -2.626564, 0.057727) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -610.078091
Potential:     +456.715983
External:        +0.000000
XC:            -127.617442
Entropy (-ST):   -0.519328
Local:          +10.969618
--------------------------
Free energy:   -270.529260
Extrapolated:  -270.269596

Fermi level: -2.27779

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53690    0.23257
  0   296     -2.50451    0.22653
  0   297     -2.36148    0.17445
  0   298     -2.03762    0.02076

  1   295     -2.61224    0.24148
  1   296     -2.55919    0.23586
  1   297     -2.45545    0.21382
  1   298     -2.38236    0.18499



Forces in eV/Ang:
  0 Cu    0.00251   -0.00353    0.03561
  1 Cu   -0.00470   -0.00216    0.05020
  2 Cu    0.00221   -0.00109    0.03905
  3 Cu    0.00067   -0.00118    0.02926
  4 Cu    0.01138   -0.01606   -0.05138
  5 Cu    0.01000    0.01021    0.03724
  6 Cu   -0.01270   -0.02996   -0.04057
  7 Cu    0.00071   -0.02014   -0.05994
  8 Cu    0.00779   -0.00230    0.00192
  9 Cu    0.00861   -0.00374   -0.00608
 10 Cu    0.01657    0.00101    0.00731
 11 Cu    0.00000   -0.00250   -0.01265
 12 Cu   -0.00264    0.04637   -0.04185
 13 Cu    0.04000    0.01639    0.02788
 14 Cu    0.00163    0.00116   -0.01147
 15 Cu    0.01986   -0.00179   -0.00685
 16 Cu   -0.00238    0.00202    0.04889
 17 Cu    0.00825   -0.00099    0.04021
 18 Cu    0.00620    0.00398    0.03314
 19 Cu   -0.01021    0.00043    0.04131
 20 Cu   -0.00541   -0.06186   -0.00906
 21 Cu    0.01367   -0.00871   -0.03313
 22 Cu   -0.01749    0.01063   -0.06638
 23 Cu    0.00582   -0.00277   -0.00154
 24 Cu    0.00526   -0.00178   -0.00557
 25 Cu    0.00360   -0.00224   -0.00215
 26 Cu    0.00637   -0.00357   -0.00487
 27 Cu    0.01182   -0.00263   -0.00640
 28 Cu    0.01290   -0.01138   -0.01137
 29 Cu    0.00494    0.00265   -0.00929
 30 Cu   -0.00354    0.00194    0.04788
 31 Cu    0.00448   -0.00073    0.04074
 32 Cu    0.01470   -0.00136   -0.07694
 33 Cu    0.01506   -0.03042   -0.09868
 34 Cu    0.00627   -0.00323   -0.00029
 35 Cu    0.00724   -0.00315   -0.00099
 36 Cu    0.01838    0.00641   -0.01607
 37 Cu    0.03657    0.00033    0.01340
 38 Cu   -0.00124    0.00260    0.04218
 39 Cu    0.00357    0.00565    0.05120
 40 Cu   -0.00063   -0.01366   -0.07299
 41 Cu    0.01756   -0.02414   -0.07510
 42 Cu    0.01176   -0.00554   -0.03743
 43 Cu    0.00435    0.00081   -0.00533
 44 Cu    0.00707   -0.00127   -0.00299
 45 Cu    0.01688    0.00343   -0.00888
 46 Cu    0.01098    0.00480   -0.00677
 47 Cu    0.01235   -0.00288   -0.00480
 48 H     0.05499    0.03078    0.07466
 49 H    -0.43173    0.09538   -0.25884
 50 H     0.06205    0.05246    0.03518
 51 H    -0.01259    0.01760   -0.00231
 52 H    -0.00521    0.01319    0.00375
 53 H     0.00058   -0.00713    0.02501
 54 H    -0.00759   -0.01329    0.00809
 55 H     0.00194    0.00003    0.00398
 56 H    -0.01384   -0.00189    0.01557
 57 H     0.00970   -0.00331    0.00241
 58 H     0.00260   -0.00172    0.00658
 59 H     0.00142   -0.00268    0.01042
 60 H    -0.00263    0.00033   -0.00196
 61 H     0.00065   -0.00506    0.00181
 62 H     0.00791   -0.00075    0.00683
 63 H    -0.01758    0.02174    0.01166
 64 H    -0.00017    0.00150    0.00426
 65 H     0.00179    0.00280    0.00340
 66 O     0.03083    0.05579    0.02840
 67 O    -0.01031    0.00098    0.00353
 68 O     0.00885   -0.00707    0.01333
 69 O     0.00344    0.04037    0.00768
 70 O     0.00610   -0.00177    0.00426
 71 O     0.00429    0.00053   -0.00242
 72 O     0.00589    0.00264    0.00865
 73 O     0.00058   -0.00400    0.00441

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       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    H       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     1.164165    1.465197   14.198656    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453670    3.679032   14.179849    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.760862    1.467293   14.203091    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029915    3.680199   14.198789    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.333032    4.377061   16.374343    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.062374    2.180851   16.361226    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737909    4.411685   16.261270    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.488175    2.173925   16.280562    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740558    5.914039   14.191281    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025221    8.130552   14.188229    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305795    5.885609   14.217684    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588813    8.138100   14.179439    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.600811    6.626083   16.270850    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310638    8.825674   16.289948    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.032345    6.615580   16.304526    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309269    1.452697   14.194191    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593453    3.684652   14.178633    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.196110    4.415993   16.246009    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.638559    2.157175   16.307785    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167237    5.914416   14.183360    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457185    8.133151   14.176184    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.748227    8.855377   16.266109    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457244    6.637222   16.291361    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.175320    8.846164   16.252569    ( 0.0000,  0.0000,  0.0000)
  48 H      0.384828    1.861088   19.718144    ( 0.0000,  0.0000,  0.0000)
  49 H      6.667792    2.991909   17.356632    ( 0.0000,  0.0000,  0.0000)
  50 H      6.675756    2.552826   20.035995    ( 0.0000,  0.0000,  0.0000)
  51 H      3.006044    4.622065   19.658450    ( 0.0000,  0.0000,  0.0000)
  52 H      4.185683    4.480146   18.592876    ( 0.0000,  0.0000,  0.0000)
  53 H      0.737140    3.982842   19.665122    ( 0.0000,  0.0000,  0.0000)
  54 H      1.371766    4.913950   18.533954    ( 0.0000,  0.0000,  0.0000)
  55 H      4.749758    1.498184   20.276043    ( 0.0000,  0.0000,  0.0000)
  56 H      4.657290    3.076381   20.306642    ( 0.0000,  0.0000,  0.0000)
  57 H      0.366799    6.172747   19.671785    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354491    7.072105   18.570863    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095843    6.820964   20.119421    ( 0.0000,  0.0000,  0.0000)
  60 H      3.018138    8.994958   19.655937    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195010    8.942331   18.580364    ( 0.0000,  0.0000,  0.0000)
  62 H      0.804551    8.462829   19.703792    ( 0.0000,  0.0000,  0.0000)
  63 H      1.351177    9.357453   18.540647    ( 0.0000,  0.0000,  0.0000)
  64 H      4.660078    5.887959   20.073740    ( 0.0000,  0.0000,  0.0000)
  65 H      4.597544    7.613226   20.081324    ( 0.0000,  0.0000,  0.0000)
  66 O      7.593318    2.716907   19.609499    ( 0.0000,  0.0000,  0.0000)
  67 O      4.024442    4.564264   19.580485    ( 0.0000,  0.0000,  0.0000)
  68 O      1.364527    0.384990   19.545038    ( 0.0000,  0.0000,  0.0000)
  69 O      5.181234    2.307350   20.666764    ( 0.0000,  0.0000,  0.0000)
  70 O      7.493849    7.020216   19.568964    ( 0.0000,  0.0000,  0.0000)
  71 O      4.034315    8.895940   19.572282    ( 0.0000,  0.0000,  0.0000)
  72 O      1.323155    4.851827   19.536376    ( 0.0000,  0.0000,  0.0000)
  73 O      5.100599    6.760198   20.460603    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:18:42  -5.64   +inf  -270.269857    2             
iter:   2  19:19:46  -6.94  -4.40  -270.269679    2             
iter:   3  19:20:49  -6.72  -4.61  -270.269629    2             
iter:   4  19:21:53  -6.63  -4.61  -270.269585    2             
iter:   5  19:22:57  -7.88  -5.03  -270.269583    2             

Converged after 5 iterations.

Dipole moment: (40.693405, -2.635440, 0.057161) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -610.051366
Potential:     +456.690613
External:        +0.000000
XC:            -127.618529
Entropy (-ST):   -0.519312
Local:          +10.969355
--------------------------
Free energy:   -270.529238
Extrapolated:  -270.269583

Fermi level: -2.27823

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53725    0.23256
  0   296     -2.50492    0.22652
  0   297     -2.36188    0.17444
  0   298     -2.03808    0.02076

  1   295     -2.61269    0.24148
  1   296     -2.55960    0.23585
  1   297     -2.45586    0.21381
  1   298     -2.38281    0.18499



Forces in eV/Ang:
  0 Cu    0.00244   -0.00465    0.03606
  1 Cu   -0.00466   -0.00211    0.05078
  2 Cu    0.00225   -0.00214    0.03958
  3 Cu    0.00049   -0.00118    0.03013
  4 Cu    0.01100   -0.01606   -0.05187
  5 Cu    0.00961    0.00994    0.03673
  6 Cu   -0.01218   -0.02999   -0.04099
  7 Cu    0.00080   -0.02044   -0.06051
  8 Cu    0.00728   -0.00216    0.00180
  9 Cu    0.00802   -0.00419   -0.00597
 10 Cu    0.01628    0.00119    0.00727
 11 Cu    0.00007   -0.00337   -0.01236
 12 Cu   -0.00407    0.04540   -0.04058
 13 Cu    0.04145    0.01541    0.03125
 14 Cu    0.00179   -0.00001   -0.00885
 15 Cu    0.01972   -0.00216   -0.00438
 16 Cu   -0.00215    0.00324    0.04893
 17 Cu    0.00829   -0.00123    0.04007
 18 Cu    0.00614    0.00513    0.03327
 19 Cu   -0.01012    0.00033    0.04116
 20 Cu   -0.00520   -0.06198   -0.01036
 21 Cu    0.01375   -0.00828   -0.03447
 22 Cu   -0.01723    0.01089   -0.06759
 23 Cu    0.00505   -0.00294   -0.00224
 24 Cu    0.00553   -0.00097   -0.00596
 25 Cu    0.00391   -0.00229   -0.00294
 26 Cu    0.00671   -0.00243   -0.00523
 27 Cu    0.01226   -0.00157   -0.00458
 28 Cu    0.01333   -0.00798   -0.00780
 29 Cu    0.00450    0.00300   -0.00679
 30 Cu   -0.00349    0.00077    0.04844
 31 Cu    0.00462   -0.00055    0.04160
 32 Cu    0.01499   -0.00147   -0.07703
 33 Cu    0.01492   -0.03044   -0.09885
 34 Cu    0.00701   -0.00300    0.00080
 35 Cu    0.00770   -0.00428   -0.00137
 36 Cu    0.01937    0.00561   -0.01477
 37 Cu    0.03493   -0.00196    0.01598
 38 Cu   -0.00141    0.00369    0.04242
 39 Cu    0.00343    0.00562    0.05105
 40 Cu   -0.00061   -0.01375   -0.07402
 41 Cu    0.01735   -0.02426   -0.07634
 42 Cu    0.01144   -0.00525   -0.03836
 43 Cu    0.00481    0.00060   -0.00596
 44 Cu    0.00646   -0.00084   -0.00346
 45 Cu    0.01754    0.00482   -0.00593
 46 Cu    0.01092    0.00493   -0.00490
 47 Cu    0.01127   -0.00117   -0.00234
 48 H     0.04819    0.04226    0.07386
 49 H    -0.43142    0.09347   -0.25812
 50 H     0.05627    0.05190    0.03790
 51 H    -0.01166    0.01771   -0.00195
 52 H    -0.00544    0.01257    0.00539
 53 H     0.00108   -0.00617    0.02505
 54 H    -0.00775   -0.01297    0.00877
 55 H     0.00805    0.01191    0.00993
 56 H    -0.01961    0.00642    0.01092
 57 H     0.00958   -0.00323    0.00248
 58 H     0.00252   -0.00173    0.00691
 59 H     0.00173   -0.00253    0.01001
 60 H    -0.00132   -0.00036   -0.00199
 61 H     0.00127   -0.00476    0.00040
 62 H     0.00620   -0.00252    0.00730
 63 H    -0.01797    0.02191    0.01276
 64 H    -0.00139   -0.00045    0.00378
 65 H     0.00231    0.00185    0.00360
 66 O     0.04623    0.03814    0.02689
 67 O    -0.01030    0.00605    0.00164
 68 O     0.00737   -0.00033    0.01106
 69 O    -0.00020    0.01052    0.00568
 70 O     0.00564   -0.00178    0.00476
 71 O     0.00390   -0.00000   -0.00031
 72 O     0.00328    0.00344    0.00836
 73 O     0.00010    0.00032    0.00418

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    H       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     1.164146    1.465185   14.198664    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453680    3.679003   14.179812    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.760866    1.467262   14.203068    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029910    3.680166   14.198729    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.333021    4.377187   16.374128    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.062309    2.180864   16.361088    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737880    4.411662   16.261203    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.488156    2.173890   16.280510    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740568    5.914021   14.191262    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025225    8.130545   14.188187    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305801    5.885610   14.217633    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588820    8.138099   14.179414    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.600840    6.626123   16.270816    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310634    8.825651   16.289891    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.032324    6.615603   16.304463    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309278    1.452679   14.194210    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593465    3.684620   14.178606    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.196086    4.415966   16.245998    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.638522    2.157246   16.307819    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167240    5.914400   14.183335    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457183    8.133141   14.176148    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.748222    8.855358   16.266057    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457255    6.637207   16.291325    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.175311    8.846166   16.252530    ( 0.0000,  0.0000,  0.0000)
  48 H      0.385155    1.860941   19.717730    ( 0.0000,  0.0000,  0.0000)
  49 H      6.668117    2.992677   17.356545    ( 0.0000,  0.0000,  0.0000)
  50 H      6.676138    2.552843   20.035955    ( 0.0000,  0.0000,  0.0000)
  51 H      3.006055    4.621801   19.658370    ( 0.0000,  0.0000,  0.0000)
  52 H      4.185724    4.480174   18.592801    ( 0.0000,  0.0000,  0.0000)
  53 H      0.737239    3.982745   19.665265    ( 0.0000,  0.0000,  0.0000)
  54 H      1.371899    4.913787   18.534056    ( 0.0000,  0.0000,  0.0000)
  55 H      4.750097    1.498108   20.276067    ( 0.0000,  0.0000,  0.0000)
  56 H      4.657457    3.076299   20.306861    ( 0.0000,  0.0000,  0.0000)
  57 H      0.366886    6.172687   19.671812    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354540    7.072110   18.570938    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095860    6.820892   20.119528    ( 0.0000,  0.0000,  0.0000)
  60 H      3.018317    8.995223   19.656067    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195032    8.942325   18.580346    ( 0.0000,  0.0000,  0.0000)
  62 H      0.804741    8.462821   19.703862    ( 0.0000,  0.0000,  0.0000)
  63 H      1.351436    9.357228   18.540586    ( 0.0000,  0.0000,  0.0000)
  64 H      4.660130    5.887950   20.073755    ( 0.0000,  0.0000,  0.0000)
  65 H      4.597544    7.613266   20.081323    ( 0.0000,  0.0000,  0.0000)
  66 O      7.593498    2.717154   19.609574    ( 0.0000,  0.0000,  0.0000)
  67 O      4.024455    4.563749   19.580460    ( 0.0000,  0.0000,  0.0000)
  68 O      1.364700    0.384907   19.545020    ( 0.0000,  0.0000,  0.0000)
  69 O      5.181616    2.307646   20.666807    ( 0.0000,  0.0000,  0.0000)
  70 O      7.493893    7.020148   19.569027    ( 0.0000,  0.0000,  0.0000)
  71 O      4.034518    8.896016   19.572249    ( 0.0000,  0.0000,  0.0000)
  72 O      1.323289    4.851762   19.536478    ( 0.0000,  0.0000,  0.0000)
  73 O      5.100566    6.760134   20.460604    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:24:52  -6.40   +inf  -270.269565    2             
iter:   2  19:25:56  -7.35  -4.51  -270.269565    2             
iter:   3  19:27:00  -7.75  -4.64  -270.269540    2             

Converged after 3 iterations.

Dipole moment: (40.687764, -2.648431, 0.058443) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -610.142255
Potential:     +456.771299
External:        +0.000000
XC:            -127.609157
Entropy (-ST):   -0.519328
Local:          +10.970237
--------------------------
Free energy:   -270.529204
Extrapolated:  -270.269540

Fermi level: -2.27748

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53655    0.23257
  0   296     -2.50421    0.22653
  0   297     -2.36115    0.17444
  0   298     -2.03728    0.02076

  1   295     -2.61189    0.24148
  1   296     -2.55882    0.23585
  1   297     -2.45506    0.21379
  1   298     -2.38204    0.18498



Forces in eV/Ang:
  0 Cu    0.00255   -0.00398    0.03555
  1 Cu   -0.00481   -0.00207    0.05020
  2 Cu    0.00242   -0.00155    0.03873
  3 Cu    0.00074   -0.00119    0.02958
  4 Cu    0.01126   -0.01627   -0.05240
  5 Cu    0.01004    0.01038    0.03610
  6 Cu   -0.01248   -0.02989   -0.04160
  7 Cu    0.00048   -0.02018   -0.06107
  8 Cu    0.00729   -0.00192    0.00076
  9 Cu    0.00840   -0.00315   -0.00608
 10 Cu    0.01670    0.00168    0.00601
 11 Cu   -0.00016   -0.00221   -0.01302
 12 Cu   -0.00243    0.04472   -0.04165
 13 Cu    0.04047    0.01657    0.02721
 14 Cu    0.00110    0.00135   -0.01259
 15 Cu    0.01981   -0.00117   -0.00725
 16 Cu   -0.00217    0.00273    0.04811
 17 Cu    0.00809   -0.00140    0.03904
 18 Cu    0.00627    0.00444    0.03239
 19 Cu   -0.00997    0.00029    0.04048
 20 Cu   -0.00565   -0.06204   -0.00989
 21 Cu    0.01386   -0.00859   -0.03402
 22 Cu   -0.01773    0.01048   -0.06748
 23 Cu    0.00548   -0.00276   -0.00197
 24 Cu    0.00556   -0.00203   -0.00631
 25 Cu    0.00333   -0.00205   -0.00288
 26 Cu    0.00618   -0.00341   -0.00559
 27 Cu    0.01234   -0.00228   -0.00776
 28 Cu    0.01301   -0.01050   -0.01210
 29 Cu    0.00425    0.00279   -0.01070
 30 Cu   -0.00378    0.00124    0.04770
 31 Cu    0.00451   -0.00035    0.04085
 32 Cu    0.01489   -0.00118   -0.07743
 33 Cu    0.01502   -0.03058   -0.09971
 34 Cu    0.00652   -0.00308   -0.00080
 35 Cu    0.00735   -0.00313   -0.00171
 36 Cu    0.01887    0.00635   -0.01692
 37 Cu    0.03606    0.00055    0.01215
 38 Cu   -0.00153    0.00309    0.04140
 39 Cu    0.00349    0.00563    0.04994
 40 Cu   -0.00065   -0.01364   -0.07387
 41 Cu    0.01786   -0.02409   -0.07606
 42 Cu    0.01184   -0.00571   -0.03800
 43 Cu    0.00493    0.00069   -0.00539
 44 Cu    0.00687   -0.00201   -0.00384
 45 Cu    0.01762    0.00372   -0.00923
 46 Cu    0.01090    0.00444   -0.00784
 47 Cu    0.01148   -0.00253   -0.00547
 48 H     0.04213    0.05418    0.07123
 49 H    -0.43006    0.09456   -0.25840
 50 H     0.05128    0.05339    0.04062
 51 H    -0.01179    0.01602   -0.00212
 52 H    -0.00541    0.01154    0.00517
 53 H     0.00095   -0.00649    0.02525
 54 H    -0.00712   -0.01340    0.00821
 55 H     0.01494    0.02263    0.01487
 56 H    -0.02359    0.01513    0.00768
 57 H     0.00959   -0.00321    0.00232
 58 H     0.00268   -0.00189    0.00642
 59 H     0.00138   -0.00308    0.01007
 60 H     0.00035   -0.00014   -0.00220
 61 H     0.00194   -0.00476   -0.00227
 62 H     0.00602   -0.00471    0.00764
 63 H    -0.01649    0.02035    0.01275
 64 H    -0.00111   -0.00092    0.00401
 65 H     0.00313    0.00028    0.00375
 66 O     0.05286    0.03677    0.02414
 67 O    -0.01189   -0.00069    0.00093
 68 O     0.01371   -0.00425    0.01320
 69 O     0.00277   -0.00220    0.00511
 70 O     0.00606   -0.00078    0.00411
 71 O     0.00185    0.00378    0.00415
 72 O     0.00788    0.00218    0.00770
 73 O     0.00056   -0.00222    0.00451

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    H       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     1.164125    1.465173   14.198668    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453691    3.678973   14.179769    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.760871    1.467229   14.203035    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029904    3.680132   14.198655    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.333013    4.377335   16.373868    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.062225    2.180883   16.360905    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737842    4.411640   16.261108    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.488133    2.173852   16.280436    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740583    5.914000   14.191238    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025230    8.130533   14.188134    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305806    5.885613   14.217573    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588827    8.138092   14.179381    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.600874    6.626167   16.270761    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310628    8.825617   16.289806    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.032299    6.615630   16.304372    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309288    1.452657   14.194225    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593478    3.684587   14.178571    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.196057    4.415938   16.245977    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.638482    2.157341   16.307843    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167243    5.914380   14.183307    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457183    8.133125   14.176104    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.748217    8.855332   16.265982    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457267    6.637189   16.291268    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.175300    8.846165   16.252471    ( 0.0000,  0.0000,  0.0000)
  48 H      0.385496    1.860874   19.717204    ( 0.0000,  0.0000,  0.0000)
  49 H      6.668511    2.993609   17.356436    ( 0.0000,  0.0000,  0.0000)
  50 H      6.676560    2.552878   20.035931    ( 0.0000,  0.0000,  0.0000)
  51 H      3.006071    4.621465   19.658274    ( 0.0000,  0.0000,  0.0000)
  52 H      4.185775    4.480184   18.592719    ( 0.0000,  0.0000,  0.0000)
  53 H      0.737367    3.982629   19.665436    ( 0.0000,  0.0000,  0.0000)
  54 H      1.372066    4.913592   18.534177    ( 0.0000,  0.0000,  0.0000)
  55 H      4.750577    1.498119   20.276155    ( 0.0000,  0.0000,  0.0000)
  56 H      4.657622    3.076279   20.307098    ( 0.0000,  0.0000,  0.0000)
  57 H      0.366991    6.172614   19.671842    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354601    7.072115   18.571028    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095881    6.820799   20.119654    ( 0.0000,  0.0000,  0.0000)
  60 H      3.018543    8.995542   19.656222    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195065    8.942318   18.580308    ( 0.0000,  0.0000,  0.0000)
  62 H      0.804965    8.462792   19.703952    ( 0.0000,  0.0000,  0.0000)
  63 H      1.351764    9.356939   18.540514    ( 0.0000,  0.0000,  0.0000)
  64 H      4.660189    5.887923   20.073774    ( 0.0000,  0.0000,  0.0000)
  65 H      4.597553    7.613296   20.081318    ( 0.0000,  0.0000,  0.0000)
  66 O      7.593763    2.717431   19.609634    ( 0.0000,  0.0000,  0.0000)
  67 O      4.024460    4.563091   19.580420    ( 0.0000,  0.0000,  0.0000)
  68 O      1.364947    0.384796   19.545008    ( 0.0000,  0.0000,  0.0000)
  69 O      5.182096    2.307881   20.666862    ( 0.0000,  0.0000,  0.0000)
  70 O      7.493947    7.020073   19.569101    ( 0.0000,  0.0000,  0.0000)
  71 O      4.034763    8.896137   19.572241    ( 0.0000,  0.0000,  0.0000)
  72 O      1.323476    4.851681   19.536596    ( 0.0000,  0.0000,  0.0000)
  73 O      5.100529    6.760044   20.460605    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:31:03  -5.54   +inf  -270.270971    2             
iter:   2  19:32:06  -5.35  -3.68  -270.270217    2             
iter:   3  19:33:10  -6.23  -3.78  -270.269533    2             
iter:   4  19:34:13  -6.61  -4.65  -270.269504    2             
iter:   5  19:35:17  -7.67  -4.88  -270.269494    2             

Converged after 5 iterations.

Dipole moment: (40.679613, -2.664909, 0.057434) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -610.049477
Potential:     +456.686081
External:        +0.000000
XC:            -127.617570
Entropy (-ST):   -0.519309
Local:          +10.971127
--------------------------
Free energy:   -270.529149
Extrapolated:  -270.269494

Fermi level: -2.27820

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53714    0.23255
  0   296     -2.50488    0.22652
  0   297     -2.36185    0.17443
  0   298     -2.03802    0.02076

  1   295     -2.61265    0.24148
  1   296     -2.55952    0.23585
  1   297     -2.45579    0.21380
  1   298     -2.38277    0.18499



Forces in eV/Ang:
  0 Cu    0.00254   -0.00410    0.03592
  1 Cu   -0.00478   -0.00223    0.05060
  2 Cu    0.00245   -0.00162    0.03920
  3 Cu    0.00069   -0.00137    0.03003
  4 Cu    0.01103   -0.01645   -0.05313
  5 Cu    0.00977    0.01040    0.03554
  6 Cu   -0.01221   -0.03029   -0.04220
  7 Cu    0.00065   -0.02009   -0.06180
  8 Cu    0.00701   -0.00195    0.00048
  9 Cu    0.00786   -0.00303   -0.00606
 10 Cu    0.01635    0.00155    0.00577
 11 Cu   -0.00006   -0.00242   -0.01263
 12 Cu   -0.00485    0.04506   -0.04013
 13 Cu    0.04245    0.01556    0.03207
 14 Cu    0.00177    0.00133   -0.00906
 15 Cu    0.01979   -0.00143   -0.00384
 16 Cu   -0.00215    0.00282    0.04834
 17 Cu    0.00810   -0.00133    0.03926
 18 Cu    0.00629    0.00459    0.03268
 19 Cu   -0.01000    0.00041    0.04059
 20 Cu   -0.00551   -0.06186   -0.01084
 21 Cu    0.01383   -0.00851   -0.03495
 22 Cu   -0.01747    0.01046   -0.06808
 23 Cu    0.00480   -0.00288   -0.00202
 24 Cu    0.00558   -0.00176   -0.00638
 25 Cu    0.00359   -0.00205   -0.00300
 26 Cu    0.00651   -0.00301   -0.00559
 27 Cu    0.01240   -0.00155   -0.00512
 28 Cu    0.01336   -0.00732   -0.00678
 29 Cu    0.00393    0.00259   -0.00699
 30 Cu   -0.00379    0.00118    0.04814
 31 Cu    0.00452   -0.00049    0.04144
 32 Cu    0.01496   -0.00098   -0.07790
 33 Cu    0.01500   -0.03082   -0.10001
 34 Cu    0.00708   -0.00287    0.00005
 35 Cu    0.00769   -0.00359   -0.00236
 36 Cu    0.02016    0.00685   -0.01521
 37 Cu    0.03357   -0.00247    0.01662
 38 Cu   -0.00156    0.00319    0.04179
 39 Cu    0.00351    0.00578    0.05020
 40 Cu   -0.00055   -0.01356   -0.07436
 41 Cu    0.01764   -0.02403   -0.07685
 42 Cu    0.01164   -0.00568   -0.03845
 43 Cu    0.00531    0.00053   -0.00546
 44 Cu    0.00651   -0.00193   -0.00389
 45 Cu    0.01819    0.00417   -0.00533
 46 Cu    0.01105    0.00428   -0.00506
 47 Cu    0.01045   -0.00148   -0.00180
 48 H     0.03659    0.06409    0.07089
 49 H    -0.42969    0.09221   -0.25727
 50 H     0.04651    0.05210    0.04313
 51 H    -0.01127    0.01630   -0.00160
 52 H    -0.00559    0.01068    0.00627
 53 H     0.00168   -0.00547    0.02532
 54 H    -0.00735   -0.01282    0.00888
 55 H     0.01858    0.02885    0.01883
 56 H    -0.02620    0.01773    0.00490
 57 H     0.00940   -0.00293    0.00245
 58 H     0.00251   -0.00189    0.00653
 59 H     0.00170   -0.00280    0.00952
 60 H     0.00235   -0.00109   -0.00193
 61 H     0.00243   -0.00448   -0.00220
 62 H     0.00453   -0.00580    0.00810
 63 H    -0.01703    0.02072    0.01456
 64 H    -0.00260   -0.00304    0.00347
 65 H     0.00352   -0.00046    0.00397
 66 O     0.07644    0.01142    0.02175
 67 O    -0.01071    0.00685   -0.00007
 68 O     0.01056    0.00404    0.00891
 69 O    -0.00173   -0.03626    0.00265
 70 O     0.00587   -0.00111    0.00513
 71 O    -0.00096    0.00137    0.00616
 72 O     0.00380    0.00438    0.00777
 73 O    -0.00023    0.00372    0.00378

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    H       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     1.164099    1.465159   14.198666    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453701    3.678941   14.179721    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.760876    1.467191   14.202988    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029897    3.680096   14.198567    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.332995    4.377508   16.373568    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.062135    2.180905   16.360705    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737800    4.411619   16.261003    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.488106    2.173810   16.280361    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740597    5.913975   14.191210    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025236    8.130515   14.188069    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305813    5.885617   14.217501    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588835    8.138083   14.179339    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.600915    6.626219   16.270701    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310622    8.825588   16.289722    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.032268    6.615659   16.304271    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309301    1.452633   14.194243    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593494    3.684551   14.178522    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.196028    4.415911   16.245957    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.638426    2.157445   16.307885    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167249    5.914355   14.183277    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457183    8.133103   14.176051    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.748216    8.855302   16.265905    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457281    6.637165   16.291206    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.175282    8.846167   16.252413    ( 0.0000,  0.0000,  0.0000)
  48 H      0.385819    1.860954   19.716552    ( 0.0000,  0.0000,  0.0000)
  49 H      6.668979    2.994703   17.356308    ( 0.0000,  0.0000,  0.0000)
  50 H      6.676997    2.552924   20.035939    ( 0.0000,  0.0000,  0.0000)
  51 H      3.006095    4.621052   19.658165    ( 0.0000,  0.0000,  0.0000)
  52 H      4.185834    4.480160   18.592636    ( 0.0000,  0.0000,  0.0000)
  53 H      0.737533    3.982500   19.665639    ( 0.0000,  0.0000,  0.0000)
  54 H      1.372270    4.913366   18.534323    ( 0.0000,  0.0000,  0.0000)
  55 H      4.751234    1.498264   20.276342    ( 0.0000,  0.0000,  0.0000)
  56 H      4.657769    3.076342   20.307343    ( 0.0000,  0.0000,  0.0000)
  57 H      0.367116    6.172531   19.671879    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354674    7.072119   18.571136    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095908    6.820684   20.119795    ( 0.0000,  0.0000,  0.0000)
  60 H      3.018832    8.995911   19.656408    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195113    8.942311   18.580249    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805218    8.462734   19.704067    ( 0.0000,  0.0000,  0.0000)
  63 H      1.352164    9.356581   18.540440    ( 0.0000,  0.0000,  0.0000)
  64 H      4.660248    5.887862   20.073793    ( 0.0000,  0.0000,  0.0000)
  65 H      4.597572    7.613308   20.081310    ( 0.0000,  0.0000,  0.0000)
  66 O      7.594265    2.717585   19.609662    ( 0.0000,  0.0000,  0.0000)
  67 O      4.024462    4.562317   19.580358    ( 0.0000,  0.0000,  0.0000)
  68 O      1.365257    0.384705   19.544976    ( 0.0000,  0.0000,  0.0000)
  69 O      5.182660    2.307840   20.666920    ( 0.0000,  0.0000,  0.0000)
  70 O      7.494011    7.019990   19.569193    ( 0.0000,  0.0000,  0.0000)
  71 O      4.035037    8.896293   19.572273    ( 0.0000,  0.0000,  0.0000)
  72 O      1.323696    4.851596   19.536730    ( 0.0000,  0.0000,  0.0000)
  73 O      5.100480    6.759962   20.460598    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:38:19  -5.70   +inf  -270.269924    3             
iter:   2  19:39:23  -6.07  -4.00  -270.269606    2             
iter:   3  19:40:26  -6.88  -4.11  -270.269500    2             
iter:   4  19:41:30  -6.74  -4.62  -270.269461    2             
iter:   5  19:42:33  -7.04  -4.87  -270.269471    2             
iter:   6  19:43:37  -8.04  -5.06  -270.269477    2             

Converged after 6 iterations.

Dipole moment: (40.662227, -2.685707, 0.056604) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -610.000229
Potential:     +456.641599
External:        +0.000000
XC:            -127.623233
Entropy (-ST):   -0.519272
Local:          +10.972022
--------------------------
Free energy:   -270.529112
Extrapolated:  -270.269477

Fermi level: -2.27836

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53722    0.23253
  0   296     -2.50500    0.22651
  0   297     -2.36198    0.17442
  0   298     -2.03825    0.02077

  1   295     -2.61281    0.24148
  1   296     -2.55965    0.23584
  1   297     -2.45604    0.21383
  1   298     -2.38301    0.18503



Forces in eV/Ang:
  0 Cu    0.00245   -0.00447    0.03741
  1 Cu   -0.00475   -0.00225    0.05206
  2 Cu    0.00244   -0.00198    0.04073
  3 Cu    0.00055   -0.00141    0.03164
  4 Cu    0.01084   -0.01654   -0.05247
  5 Cu    0.00954    0.01021    0.03632
  6 Cu   -0.01194   -0.03043   -0.04140
  7 Cu    0.00077   -0.02022   -0.06094
  8 Cu    0.00696   -0.00221    0.00077
  9 Cu    0.00750   -0.00337   -0.00575
 10 Cu    0.01595    0.00131    0.00601
 11 Cu    0.00006   -0.00275   -0.01236
 12 Cu   -0.00592    0.04562   -0.03944
 13 Cu    0.04292    0.01503    0.03351
 14 Cu    0.00192    0.00090   -0.00758
 15 Cu    0.01972   -0.00181   -0.00278
 16 Cu   -0.00201    0.00325    0.04973
 17 Cu    0.00822   -0.00136    0.04056
 18 Cu    0.00619    0.00498    0.03405
 19 Cu   -0.00999    0.00042    0.04186
 20 Cu   -0.00529   -0.06188   -0.01043
 21 Cu    0.01389   -0.00831   -0.03455
 22 Cu   -0.01729    0.01060   -0.06758
 23 Cu    0.00449   -0.00282   -0.00217
 24 Cu    0.00562   -0.00134   -0.00610
 25 Cu    0.00384   -0.00189   -0.00314
 26 Cu    0.00675   -0.00253   -0.00532
 27 Cu    0.01246   -0.00087   -0.00372
 28 Cu    0.01347   -0.00592   -0.00504
 29 Cu    0.00385    0.00301   -0.00505
 30 Cu   -0.00369    0.00082    0.04965
 31 Cu    0.00463   -0.00049    0.04300
 32 Cu    0.01511   -0.00109   -0.07691
 33 Cu    0.01493   -0.03093   -0.09911
 34 Cu    0.00743   -0.00293    0.00074
 35 Cu    0.00790   -0.00401   -0.00245
 36 Cu    0.02067    0.00673   -0.01450
 37 Cu    0.03260   -0.00381    0.01742
 38 Cu   -0.00160    0.00358    0.04323
 39 Cu    0.00338    0.00582    0.05148
 40 Cu   -0.00055   -0.01361   -0.07374
 41 Cu    0.01742   -0.02407   -0.07626
 42 Cu    0.01142   -0.00552   -0.03792
 43 Cu    0.00536    0.00056   -0.00546
 44 Cu    0.00620   -0.00155   -0.00351
 45 Cu    0.01821    0.00462   -0.00305
 46 Cu    0.01097    0.00472   -0.00374
 47 Cu    0.01025   -0.00085   -0.00030
 48 H     0.03821    0.06122    0.07298
 49 H    -0.42926    0.08988   -0.25617
 50 H     0.04699    0.05213    0.04258
 51 H    -0.01159    0.01692   -0.00105
 52 H    -0.00536    0.00949    0.00579
 53 H     0.00204   -0.00460    0.02489
 54 H    -0.00796   -0.01194    0.00856
 55 H     0.01399    0.02150    0.01543
 56 H    -0.02130    0.01060    0.00678
 57 H     0.00903   -0.00251    0.00229
 58 H     0.00233   -0.00198    0.00635
 59 H     0.00157   -0.00260    0.00880
 60 H     0.00297   -0.00278   -0.00233
 61 H     0.00226   -0.00456   -0.00002
 62 H     0.00475   -0.00475    0.00767
 63 H    -0.01769    0.02106    0.01558
 64 H    -0.00332   -0.00392    0.00337
 65 H     0.00331   -0.00054    0.00353
 66 O     0.07628    0.00759    0.02230
 67 O    -0.00771    0.01303    0.00149
 68 O     0.00634    0.00638    0.00503
 69 O    -0.00484   -0.02433    0.00252
 70 O     0.00635   -0.00231    0.00575
 71 O    -0.00245   -0.00241    0.00141
 72 O    -0.00113    0.00574    0.00796
 73 O    -0.00021    0.00650    0.00320

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    H       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     1.164068    1.465142   14.198661    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453707    3.678906   14.179667    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.760878    1.467146   14.202929    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029891    3.680055   14.198468    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.332959    4.377713   16.373230    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.062040    2.180926   16.360495    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737754    4.411595   16.260900    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.488074    2.173761   16.280292    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740609    5.913945   14.191174    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025244    8.130496   14.187993    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305823    5.885624   14.217417    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588847    8.138072   14.179291    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.600964    6.626286   16.270646    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310617    8.825576   16.289653    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.032229    6.615693   16.304173    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309320    1.452605   14.194267    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593516    3.684507   14.178458    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.196004    4.415884   16.245942    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.638343    2.157547   16.307951    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167259    5.914323   14.183245    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457179    8.133077   14.175990    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.748219    8.855270   16.265841    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457297    6.637138   16.291148    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.175253    8.846177   16.252367    ( 0.0000,  0.0000,  0.0000)
  48 H      0.386129    1.861189   19.715765    ( 0.0000,  0.0000,  0.0000)
  49 H      6.669527    2.995964   17.356165    ( 0.0000,  0.0000,  0.0000)
  50 H      6.677453    2.552985   20.035982    ( 0.0000,  0.0000,  0.0000)
  51 H      3.006127    4.620555   19.658045    ( 0.0000,  0.0000,  0.0000)
  52 H      4.185904    4.480082   18.592550    ( 0.0000,  0.0000,  0.0000)
  53 H      0.737747    3.982363   19.665872    ( 0.0000,  0.0000,  0.0000)
  54 H      1.372511    4.913115   18.534496    ( 0.0000,  0.0000,  0.0000)
  55 H      4.752064    1.498511   20.276628    ( 0.0000,  0.0000,  0.0000)
  56 H      4.657930    3.076448   20.307613    ( 0.0000,  0.0000,  0.0000)
  57 H      0.367261    6.172437   19.671920    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354761    7.072124   18.571263    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095943    6.820543   20.119948    ( 0.0000,  0.0000,  0.0000)
  60 H      3.019197    8.996324   19.656625    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195176    8.942304   18.580181    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805503    8.462651   19.704207    ( 0.0000,  0.0000,  0.0000)
  63 H      1.352644    9.356145   18.540370    ( 0.0000,  0.0000,  0.0000)
  64 H      4.660301    5.887753   20.073810    ( 0.0000,  0.0000,  0.0000)
  65 H      4.597604    7.613299   20.081294    ( 0.0000,  0.0000,  0.0000)
  66 O      7.595040    2.717571   19.609653    ( 0.0000,  0.0000,  0.0000)
  67 O      4.024481    4.561449   19.580283    ( 0.0000,  0.0000,  0.0000)
  68 O      1.365610    0.384655   19.544891    ( 0.0000,  0.0000,  0.0000)
  69 O      5.183302    2.307556   20.666982    ( 0.0000,  0.0000,  0.0000)
  70 O      7.494090    7.019887   19.569310    ( 0.0000,  0.0000,  0.0000)
  71 O      4.035332    8.896462   19.572319    ( 0.0000,  0.0000,  0.0000)
  72 O      1.323921    4.851518   19.536884    ( 0.0000,  0.0000,  0.0000)
  73 O      5.100419    6.759906   20.460576    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:45:18  -5.51   +inf  -270.270058    2             
iter:   2  19:46:22  -5.62  -3.80  -270.270021    2             
iter:   3  19:47:25  -6.45  -3.88  -270.269444    2             
iter:   4  19:48:29  -5.99  -4.48  -270.269456    2             
iter:   5  19:49:32  -7.35  -4.78  -270.269434    2             
iter:   6  19:50:36  -7.00  -4.76  -270.269420    2             
iter:   7  19:51:40  -8.04  -5.03  -270.269420    2             

Converged after 7 iterations.

Dipole moment: (40.634028, -2.708733, 0.057233) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.967475
Potential:     +456.614544
External:        +0.000000
XC:            -127.629711
Entropy (-ST):   -0.519276
Local:          +10.972859
--------------------------
Free energy:   -270.529058
Extrapolated:  -270.269420

Fermi level: -2.27816

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53700    0.23253
  0   296     -2.50477    0.22651
  0   297     -2.36180    0.17443
  0   298     -2.03801    0.02076

  1   295     -2.61263    0.24148
  1   296     -2.55944    0.23584
  1   297     -2.45579    0.21381
  1   298     -2.38278    0.18501



Forces in eV/Ang:
  0 Cu    0.00238   -0.00436    0.03615
  1 Cu   -0.00465   -0.00229    0.05078
  2 Cu    0.00234   -0.00183    0.03972
  3 Cu    0.00048   -0.00144    0.03017
  4 Cu    0.01094   -0.01638   -0.05311
  5 Cu    0.00942    0.00997    0.03606
  6 Cu   -0.01206   -0.03065   -0.04194
  7 Cu    0.00109   -0.02022   -0.06129
  8 Cu    0.00748   -0.00230    0.00126
  9 Cu    0.00726   -0.00399   -0.00583
 10 Cu    0.01554    0.00101    0.00630
 11 Cu    0.00022   -0.00285   -0.01243
 12 Cu   -0.00625    0.04616   -0.03996
 13 Cu    0.04270    0.01533    0.03226
 14 Cu    0.00230    0.00076   -0.00808
 15 Cu    0.01987   -0.00210   -0.00462
 16 Cu   -0.00218    0.00295    0.04898
 17 Cu    0.00828   -0.00113    0.04022
 18 Cu    0.00617    0.00489    0.03334
 19 Cu   -0.01014    0.00047    0.04124
 20 Cu   -0.00513   -0.06182   -0.01132
 21 Cu    0.01370   -0.00828   -0.03550
 22 Cu   -0.01708    0.01079   -0.06835
 23 Cu    0.00472   -0.00261   -0.00291
 24 Cu    0.00526   -0.00089   -0.00612
 25 Cu    0.00409   -0.00193   -0.00303
 26 Cu    0.00681   -0.00250   -0.00568
 27 Cu    0.01182   -0.00132   -0.00404
 28 Cu    0.01317   -0.00619   -0.00627
 29 Cu    0.00462    0.00282   -0.00519
 30 Cu   -0.00353    0.00112    0.04855
 31 Cu    0.00461   -0.00075    0.04166
 32 Cu    0.01490   -0.00121   -0.07751
 33 Cu    0.01497   -0.03090   -0.09978
 34 Cu    0.00718   -0.00288    0.00027
 35 Cu    0.00779   -0.00391   -0.00252
 36 Cu    0.02029    0.00690   -0.01543
 37 Cu    0.03240   -0.00353    0.01600
 38 Cu   -0.00141    0.00343    0.04262
 39 Cu    0.00348    0.00582    0.05114
 40 Cu   -0.00057   -0.01375   -0.07467
 41 Cu    0.01729   -0.02426   -0.07711
 42 Cu    0.01144   -0.00536   -0.03894
 43 Cu    0.00485    0.00060   -0.00586
 44 Cu    0.00643   -0.00074   -0.00317
 45 Cu    0.01742    0.00478   -0.00452
 46 Cu    0.01068    0.00530   -0.00396
 47 Cu    0.01112   -0.00082   -0.00189
 48 H     0.04841    0.04354    0.07677
 49 H    -0.42847    0.08863   -0.25533
 50 H     0.05451    0.05257    0.03887
 51 H    -0.01193    0.01709   -0.00060
 52 H    -0.00496    0.00819    0.00409
 53 H     0.00260   -0.00455    0.02432
 54 H    -0.00839   -0.01123    0.00763
 55 H     0.00344    0.00210    0.00590
 56 H    -0.01127   -0.00354    0.01230
 57 H     0.00881   -0.00221    0.00214
 58 H     0.00225   -0.00219    0.00617
 59 H     0.00129   -0.00234    0.00819
 60 H     0.00195   -0.00399   -0.00258
 61 H     0.00199   -0.00471    0.00265
 62 H     0.00690   -0.00147    0.00684
 63 H    -0.01790    0.02116    0.01414
 64 H    -0.00314   -0.00292    0.00400
 65 H     0.00248    0.00046    0.00256
 66 O     0.05503    0.02439    0.02494
 67 O    -0.00590    0.01674    0.00481
 68 O     0.00217    0.00309    0.00713
 69 O    -0.00459    0.01422    0.00528
 70 O     0.00662   -0.00318    0.00648
 71 O    -0.00187   -0.00490   -0.00229
 72 O    -0.00383    0.00667    0.00883
 73 O    -0.00001    0.00407    0.00276

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    H       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     1.164035    1.465119   14.198655    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453705    3.678861   14.179608    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.760872    1.467091   14.202857    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029886    3.680006   14.198352    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.332893    4.377964   16.372838    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.061939    2.180947   16.360265    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737708    4.411568   16.260794    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.488037    2.173698   16.280215    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740621    5.913913   14.191123    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025249    8.130478   14.187902    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305839    5.885634   14.217316    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588864    8.138061   14.179230    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601018    6.626365   16.270594    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310610    8.825582   16.289592    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.032186    6.615732   16.304079    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309345    1.452573   14.194296    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593544    3.684456   14.178373    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195984    4.415858   16.245927    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.638223    2.157649   16.308038    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167269    5.914283   14.183207    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457174    8.133053   14.175923    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.748220    8.855237   16.265784    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457313    6.637111   16.291091    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.175220    8.846196   16.252324    ( 0.0000,  0.0000,  0.0000)
  48 H      0.386519    1.861460   19.714832    ( 0.0000,  0.0000,  0.0000)
  49 H      6.670180    2.997427   17.356008    ( 0.0000,  0.0000,  0.0000)
  50 H      6.678007    2.553069   20.036033    ( 0.0000,  0.0000,  0.0000)
  51 H      3.006164    4.619948   19.657916    ( 0.0000,  0.0000,  0.0000)
  52 H      4.185993    4.479904   18.592449    ( 0.0000,  0.0000,  0.0000)
  53 H      0.738032    3.982217   19.666137    ( 0.0000,  0.0000,  0.0000)
  54 H      1.372801    4.912842   18.534693    ( 0.0000,  0.0000,  0.0000)
  55 H      4.753026    1.498703   20.276965    ( 0.0000,  0.0000,  0.0000)
  56 H      4.658207    3.076474   20.307975    ( 0.0000,  0.0000,  0.0000)
  57 H      0.367430    6.172336   19.671968    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354863    7.072128   18.571414    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095984    6.820368   20.120106    ( 0.0000,  0.0000,  0.0000)
  60 H      3.019652    8.996780   19.656882    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195258    8.942295   18.580127    ( 0.0000,  0.0000,  0.0000)
  62 H      0.805851    8.462570   19.704372    ( 0.0000,  0.0000,  0.0000)
  63 H      1.353229    9.355606   18.540288    ( 0.0000,  0.0000,  0.0000)
  64 H      4.660350    5.887586   20.073829    ( 0.0000,  0.0000,  0.0000)
  65 H      4.597642    7.613267   20.081253    ( 0.0000,  0.0000,  0.0000)
  66 O      7.595975    2.717490   19.609614    ( 0.0000,  0.0000,  0.0000)
  67 O      4.024540    4.560484   19.580225    ( 0.0000,  0.0000,  0.0000)
  68 O      1.365979    0.384630   19.544755    ( 0.0000,  0.0000,  0.0000)
  69 O      5.184051    2.307311   20.667080    ( 0.0000,  0.0000,  0.0000)
  70 O      7.494191    7.019752   19.569470    ( 0.0000,  0.0000,  0.0000)
  71 O      4.035660    8.896622   19.572349    ( 0.0000,  0.0000,  0.0000)
  72 O      1.324125    4.851458   19.537071    ( 0.0000,  0.0000,  0.0000)
  73 O      5.100344    6.759861   20.460527    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:53:21  -5.91   +inf  -270.269346    3             
iter:   2  19:54:24  -7.04  -4.31  -270.269346    2             
iter:   3  19:55:28  -7.46  -4.39  -270.269309    2             

Converged after 3 iterations.

Dipole moment: (40.602489, -2.730469, 0.059209) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -610.202536
Potential:     +456.825258
External:        +0.000000
XC:            -127.615206
Entropy (-ST):   -0.519301
Local:          +10.982824
--------------------------
Free energy:   -270.528960
Extrapolated:  -270.269309

Fermi level: -2.27714

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53605    0.23254
  0   296     -2.50380    0.22652
  0   297     -2.36081    0.17444
  0   298     -2.03688    0.02075

  1   295     -2.61154    0.24148
  1   296     -2.55837    0.23584
  1   297     -2.45463    0.21377
  1   298     -2.38170    0.18498



Forces in eV/Ang:
  0 Cu    0.00250   -0.00448    0.03511
  1 Cu   -0.00483   -0.00181    0.04973
  2 Cu    0.00249   -0.00201    0.03810
  3 Cu    0.00071   -0.00101    0.02906
  4 Cu    0.01123   -0.01605   -0.05296
  5 Cu    0.00992    0.01034    0.03584
  6 Cu   -0.01235   -0.02974   -0.04190
  7 Cu    0.00058   -0.02011   -0.06108
  8 Cu    0.00769   -0.00137    0.00084
  9 Cu    0.00814   -0.00277   -0.00546
 10 Cu    0.01631    0.00267    0.00614
 11 Cu   -0.00002   -0.00105   -0.01281
 12 Cu    0.00062    0.04172   -0.04172
 13 Cu    0.03785    0.01698    0.02385
 14 Cu    0.00006    0.00132   -0.01545
 15 Cu    0.01821   -0.00023   -0.00507
 16 Cu   -0.00212    0.00317    0.04745
 17 Cu    0.00803   -0.00169    0.03825
 18 Cu    0.00632    0.00487    0.03167
 19 Cu   -0.00987    0.00012    0.03977
 20 Cu   -0.00557   -0.06248   -0.01077
 21 Cu    0.01398   -0.00849   -0.03478
 22 Cu   -0.01784    0.01039   -0.06810
 23 Cu    0.00594   -0.00291   -0.00236
 24 Cu    0.00537   -0.00208   -0.00635
 25 Cu    0.00323   -0.00219   -0.00284
 26 Cu    0.00590   -0.00393   -0.00579
 27 Cu    0.01200   -0.00289   -0.01044
 28 Cu    0.01355   -0.01071   -0.01386
 29 Cu    0.00491    0.00279   -0.01426
 30 Cu   -0.00379    0.00076    0.04706
 31 Cu    0.00456   -0.00008    0.04030
 32 Cu    0.01489   -0.00116   -0.07755
 33 Cu    0.01503   -0.03051   -0.10021
 34 Cu    0.00610   -0.00230   -0.00177
 35 Cu    0.00680   -0.00206   -0.00138
 36 Cu    0.01711    0.00466   -0.01651
 37 Cu    0.04049    0.00221    0.01200
 38 Cu   -0.00161    0.00354    0.04075
 39 Cu    0.00345    0.00546    0.04892
 40 Cu   -0.00088   -0.01416   -0.07464
 41 Cu    0.01805   -0.02456   -0.07685
 42 Cu    0.01193   -0.00585   -0.03846
 43 Cu    0.00433    0.00034   -0.00503
 44 Cu    0.00698   -0.00184   -0.00322
 45 Cu    0.01658    0.00509   -0.01025
 46 Cu    0.00976    0.00480   -0.00980
 47 Cu    0.01167   -0.00082   -0.00396
 48 H     0.06364    0.02693    0.07292
 49 H    -0.42420    0.09297   -0.25625
 50 H     0.06967    0.05141    0.03505
 51 H    -0.01361    0.01060   -0.00133
 52 H    -0.00511    0.00395    0.00113
 53 H     0.00427   -0.01063    0.02483
 54 H    -0.00592   -0.01381    0.00641
 55 H     0.00164   -0.01638   -0.00018
 56 H    -0.00450   -0.01333    0.01694
 57 H     0.00987   -0.00241    0.00256
 58 H     0.00322   -0.00185    0.00685
 59 H     0.00043   -0.00202    0.00923
 60 H     0.00074   -0.00025   -0.00123
 61 H     0.00226   -0.00385    0.00297
 62 H     0.01251    0.00202    0.00618
 63 H    -0.01266    0.01869    0.01001
 64 H    -0.00044    0.00151    0.00643
 65 H     0.00244    0.00186    0.00236
 66 O     0.07799    0.02535    0.01186
 67 O    -0.01144   -0.01694    0.00586
 68 O     0.02652   -0.01717    0.00910
 69 O     0.01048   -0.00882    0.00347
 70 O     0.00667    0.00132    0.00359
 71 O    -0.00934    0.00864    0.00960
 72 O     0.01560    0.00005    0.00745
 73 O     0.00185   -0.00153    0.00500

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    H       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     1.164003    1.465100   14.198644    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453705    3.678818   14.179546    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.760867    1.467042   14.202770    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029881    3.679968   14.198213    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.332870    4.378221   16.372370    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.061786    2.180988   16.359930    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737638    4.411543   16.260608    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.487979    2.173642   16.280126    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740645    5.913873   14.191061    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025253    8.130448   14.187791    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305854    5.885645   14.217200    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588878    8.138033   14.179155    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601080    6.626441   16.270480    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310608    8.825559   16.289462    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.032145    6.615775   16.303894    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309364    1.452541   14.194308    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593569    3.684414   14.178277    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195937    4.415812   16.245902    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.638155    2.157812   16.308105    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167275    5.914232   14.183169    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457174    8.133020   14.175849    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.748212    8.855206   16.265673    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457321    6.637082   16.290976    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.175187    8.846226   16.252263    ( 0.0000,  0.0000,  0.0000)
  48 H      0.387161    1.861598   19.713705    ( 0.0000,  0.0000,  0.0000)
  49 H      6.670936    2.999147   17.355799    ( 0.0000,  0.0000,  0.0000)
  50 H      6.678832    2.553173   20.036055    ( 0.0000,  0.0000,  0.0000)
  51 H      3.006190    4.619158   19.657770    ( 0.0000,  0.0000,  0.0000)
  52 H      4.186101    4.479558   18.592303    ( 0.0000,  0.0000,  0.0000)
  53 H      0.738411    3.982001   19.666438    ( 0.0000,  0.0000,  0.0000)
  54 H      1.373167    4.912525   18.534901    ( 0.0000,  0.0000,  0.0000)
  55 H      4.754110    1.498635   20.277303    ( 0.0000,  0.0000,  0.0000)
  56 H      4.658681    3.076302   20.308496    ( 0.0000,  0.0000,  0.0000)
  57 H      0.367638    6.172225   19.672026    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354994    7.072135   18.571599    ( 0.0000,  0.0000,  0.0000)
  59 H      6.096025    6.820157   20.120280    ( 0.0000,  0.0000,  0.0000)
  60 H      3.020189    8.997318   19.657192    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195362    8.942293   18.580096    ( 0.0000,  0.0000,  0.0000)
  62 H      0.806324    8.462531   19.704558    ( 0.0000,  0.0000,  0.0000)
  63 H      1.353981    9.354930   18.540151    ( 0.0000,  0.0000,  0.0000)
  64 H      4.660421    5.887398   20.073875    ( 0.0000,  0.0000,  0.0000)
  65 H      4.597687    7.613222   20.081181    ( 0.0000,  0.0000,  0.0000)
  66 O      7.597322    2.717354   19.609403    ( 0.0000,  0.0000,  0.0000)
  67 O      4.024583    4.559053   19.580201    ( 0.0000,  0.0000,  0.0000)
  68 O      1.366622    0.384418   19.544583    ( 0.0000,  0.0000,  0.0000)
  69 O      5.185080    2.306861   20.667207    ( 0.0000,  0.0000,  0.0000)
  70 O      7.494316    7.019629   19.569646    ( 0.0000,  0.0000,  0.0000)
  71 O      4.035943    8.896913   19.572487    ( 0.0000,  0.0000,  0.0000)
  72 O      1.324510    4.851354   19.537279    ( 0.0000,  0.0000,  0.0000)
  73 O      5.100273    6.759764   20.460470    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:00:38  -5.13   +inf  -270.272934    2             
iter:   2  20:01:41  -4.90  -3.46  -270.271256    2             
iter:   3  20:02:45  -5.83  -3.55  -270.269187    2             
iter:   4  20:03:48  -6.46  -4.46  -270.269141    2             
iter:   5  20:04:52  -6.84  -4.59  -270.269136    2             
iter:   6  20:05:56  -7.79  -4.70  -270.269140    2             

Converged after 6 iterations.

Dipole moment: (40.549405, -2.772857, 0.058388) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -610.073727
Potential:     +456.716337
External:        +0.000000
XC:            -127.629258
Entropy (-ST):   -0.519263
Local:          +10.977139
--------------------------
Free energy:   -270.528772
Extrapolated:  -270.269140

Fermi level: -2.27708

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53583    0.23251
  0   296     -2.50370    0.22651
  0   297     -2.36074    0.17444
  0   298     -2.03687    0.02075

  1   295     -2.61150    0.24148
  1   296     -2.55829    0.23583
  1   297     -2.45473    0.21382
  1   298     -2.38172    0.18502



Forces in eV/Ang:
  0 Cu    0.00248   -0.00443    0.03730
  1 Cu   -0.00481   -0.00214    0.05200
  2 Cu    0.00259   -0.00192    0.04047
  3 Cu    0.00066   -0.00138    0.03152
  4 Cu    0.01094   -0.01651   -0.05314
  5 Cu    0.00955    0.01029    0.03606
  6 Cu   -0.01210   -0.03066   -0.04199
  7 Cu    0.00093   -0.01997   -0.06116
  8 Cu    0.00736   -0.00183    0.00146
  9 Cu    0.00706   -0.00311   -0.00459
 10 Cu    0.01525    0.00170    0.00598
 11 Cu    0.00003   -0.00196   -0.01187
 12 Cu   -0.00615    0.04506   -0.04050
 13 Cu    0.04318    0.01573    0.03182
 14 Cu    0.00145    0.00127   -0.00914
 15 Cu    0.01916   -0.00079   -0.00526
 16 Cu   -0.00207    0.00327    0.04949
 17 Cu    0.00803   -0.00158    0.04027
 18 Cu    0.00635    0.00496    0.03386
 19 Cu   -0.00989    0.00030    0.04167
 20 Cu   -0.00544   -0.06208   -0.01099
 21 Cu    0.01396   -0.00838   -0.03509
 22 Cu   -0.01749    0.01054   -0.06800
 23 Cu    0.00441   -0.00262   -0.00201
 24 Cu    0.00542   -0.00153   -0.00563
 25 Cu    0.00386   -0.00163   -0.00266
 26 Cu    0.00656   -0.00295   -0.00497
 27 Cu    0.01221   -0.00147   -0.00637
 28 Cu    0.01355   -0.00506   -0.00721
 29 Cu    0.00408    0.00263   -0.00734
 30 Cu   -0.00387    0.00082    0.04943
 31 Cu    0.00458   -0.00031    0.04279
 32 Cu    0.01491   -0.00084   -0.07695
 33 Cu    0.01507   -0.03113   -0.09967
 34 Cu    0.00732   -0.00238    0.00049
 35 Cu    0.00784   -0.00334   -0.00175
 36 Cu    0.02080    0.00691   -0.01663
 37 Cu    0.03236   -0.00355    0.01513
 38 Cu   -0.00170    0.00356    0.04298
 39 Cu    0.00347    0.00581    0.05097
 40 Cu   -0.00059   -0.01394   -0.07398
 41 Cu    0.01767   -0.02429   -0.07669
 42 Cu    0.01164   -0.00580   -0.03800
 43 Cu    0.00521    0.00044   -0.00443
 44 Cu    0.00630   -0.00151   -0.00233
 45 Cu    0.01750    0.00501   -0.00593
 46 Cu    0.01033    0.00455   -0.00585
 47 Cu    0.01043   -0.00034   -0.00397
 48 H     0.07628   -0.00078    0.08186
 49 H    -0.42501    0.08681   -0.25400
 50 H     0.08163    0.05346    0.02717
 51 H    -0.01122    0.01385    0.00012
 52 H    -0.00481    0.00385    0.00432
 53 H     0.00484   -0.00748    0.02336
 54 H    -0.00763   -0.01119    0.00667
 55 H    -0.01017   -0.03043   -0.00940
 56 H     0.00472   -0.02501    0.02088
 57 H     0.00918   -0.00206    0.00241
 58 H     0.00264   -0.00225    0.00705
 59 H     0.00106   -0.00190    0.00739
 60 H    -0.00688   -0.00349   -0.00160
 61 H     0.00161   -0.00427    0.00838
 62 H     0.01159    0.00300    0.00585
 63 H    -0.01571    0.01955    0.00786
 64 H    -0.00137    0.00127    0.00648
 65 H     0.00076    0.00265    0.00078
 66 O     0.00805    0.06968    0.02745
 67 O    -0.00631    0.01193    0.00585
 68 O     0.00201   -0.00949    0.01549
 69 O     0.00479    0.06768    0.01049
 70 O     0.00585   -0.00290    0.00444
 71 O     0.00576   -0.00476   -0.00594
 72 O     0.00011    0.00867    0.00796
 73 O    -0.00060   -0.00766    0.00116

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    H       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     1.163968    1.465079   14.198636    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453694    3.678773   14.179493    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.760850    1.466990   14.202667    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029877    3.679932   14.198065    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.332814    4.378518   16.371844    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.061636    2.181033   16.359579    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737559    4.411519   16.260412    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.487908    2.173587   16.280027    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740665    5.913828   14.190990    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025258    8.130413   14.187670    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305875    5.885663   14.217073    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588895    8.137999   14.179075    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601153    6.626528   16.270348    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310609    8.825570   16.289336    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.032095    6.615820   16.303692    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309392    1.452509   14.194330    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593602    3.684370   14.178167    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195904    4.415769   16.245865    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.638048    2.157970   16.308187    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167286    5.914169   14.183141    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457170    8.132982   14.175778    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.748205    8.855176   16.265556    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457326    6.637046   16.290844    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.175142    8.846272   16.252184    ( 0.0000,  0.0000,  0.0000)
  48 H      0.388222    1.861260   19.712464    ( 0.0000,  0.0000,  0.0000)
  49 H      6.671800    3.001058   17.355570    ( 0.0000,  0.0000,  0.0000)
  50 H      6.680091    2.553320   20.035946    ( 0.0000,  0.0000,  0.0000)
  51 H      3.006231    4.618203   19.657625    ( 0.0000,  0.0000,  0.0000)
  52 H      4.186233    4.479002   18.592151    ( 0.0000,  0.0000,  0.0000)
  53 H      0.738903    3.981745   19.666751    ( 0.0000,  0.0000,  0.0000)
  54 H      1.373600    4.912199   18.535122    ( 0.0000,  0.0000,  0.0000)
  55 H      4.755187    1.498105   20.277548    ( 0.0000,  0.0000,  0.0000)
  56 H      4.659485    3.075766   20.309248    ( 0.0000,  0.0000,  0.0000)
  57 H      0.367879    6.172109   19.672095    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355148    7.072143   18.571822    ( 0.0000,  0.0000,  0.0000)
  59 H      6.096072    6.819905   20.120442    ( 0.0000,  0.0000,  0.0000)
  60 H      3.020722    8.997901   19.657557    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195482    8.942297   18.580155    ( 0.0000,  0.0000,  0.0000)
  62 H      0.806918    8.462555   19.704762    ( 0.0000,  0.0000,  0.0000)
  63 H      1.354881    9.354113   18.539924    ( 0.0000,  0.0000,  0.0000)
  64 H      4.660508    5.887181   20.073948    ( 0.0000,  0.0000,  0.0000)
  65 H      4.597718    7.613168   20.081051    ( 0.0000,  0.0000,  0.0000)
  66 O      7.598287    2.717683   19.609179    ( 0.0000,  0.0000,  0.0000)
  67 O      4.024667    4.557440   19.580218    ( 0.0000,  0.0000,  0.0000)
  68 O      1.367276    0.384093   19.544444    ( 0.0000,  0.0000,  0.0000)
  69 O      5.186354    2.307081   20.667452    ( 0.0000,  0.0000,  0.0000)
  70 O      7.494456    7.019472   19.569850    ( 0.0000,  0.0000,  0.0000)
  71 O      4.036349    8.897189   19.572562    ( 0.0000,  0.0000,  0.0000)
  72 O      1.324914    4.851303   19.537512    ( 0.0000,  0.0000,  0.0000)
  73 O      5.100178    6.759535   20.460353    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:08:38  -5.27   +inf  -270.269760    3             
iter:   2  20:09:42  -5.78  -3.87  -270.269551    2             
iter:   3  20:10:45  -6.55  -3.92  -270.269134    2             
iter:   4  20:11:49  -6.27  -4.43  -270.269043    2             
iter:   5  20:12:52  -6.40  -4.53  -270.269086    2             
iter:   6  20:13:56  -7.35  -4.64  -270.269061    2             
iter:   7  20:15:00  -6.72  -4.83  -270.269050    2             
iter:   8  20:16:03  -8.03  -5.03  -270.269049    2             

Converged after 8 iterations.

Dipole moment: (40.516082, -2.820273, 0.058354) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.978122
Potential:     +456.631529
External:        +0.000000
XC:            -127.635985
Entropy (-ST):   -0.519247
Local:          +10.973154
--------------------------
Free energy:   -270.528672
Extrapolated:  -270.269049

Fermi level: -2.27755

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53619    0.23250
  0   296     -2.50407    0.22649
  0   297     -2.36120    0.17443
  0   298     -2.03734    0.02075

  1   295     -2.61204    0.24148
  1   296     -2.55873    0.23583
  1   297     -2.45513    0.21380
  1   298     -2.38216    0.18501



Forces in eV/Ang:
  0 Cu    0.00234   -0.00426    0.03506
  1 Cu   -0.00457   -0.00219    0.04950
  2 Cu    0.00231   -0.00167    0.03856
  3 Cu    0.00045   -0.00139    0.02859
  4 Cu    0.01101   -0.01595   -0.05394
  5 Cu    0.00920    0.00976    0.03583
  6 Cu   -0.01220   -0.03086   -0.04262
  7 Cu    0.00158   -0.02006   -0.06159
  8 Cu    0.00811   -0.00205    0.00194
  9 Cu    0.00680   -0.00411   -0.00519
 10 Cu    0.01471    0.00110    0.00666
 11 Cu    0.00031   -0.00224   -0.01216
 12 Cu   -0.00696    0.04697   -0.04054
 13 Cu    0.04251    0.01579    0.03170
 14 Cu    0.00250    0.00127   -0.00719
 15 Cu    0.01940   -0.00165   -0.00487
 16 Cu   -0.00237    0.00270    0.04822
 17 Cu    0.00824   -0.00112    0.03972
 18 Cu    0.00623    0.00480    0.03249
 19 Cu   -0.01022    0.00036    0.04053
 20 Cu   -0.00502   -0.06208   -0.01249
 21 Cu    0.01362   -0.00826   -0.03658
 22 Cu   -0.01696    0.01094   -0.06912
 23 Cu    0.00478   -0.00237   -0.00329
 24 Cu    0.00480   -0.00073   -0.00554
 25 Cu    0.00431   -0.00185   -0.00268
 26 Cu    0.00678   -0.00286   -0.00555
 27 Cu    0.01100   -0.00189   -0.00467
 28 Cu    0.01297   -0.00557   -0.00656
 29 Cu    0.00532    0.00249   -0.00526
 30 Cu   -0.00348    0.00142    0.04731
 31 Cu    0.00455   -0.00080    0.04020
 32 Cu    0.01461   -0.00118   -0.07793
 33 Cu    0.01511   -0.03082   -0.10048
 34 Cu    0.00688   -0.00233   -0.00017
 35 Cu    0.00761   -0.00320   -0.00219
 36 Cu    0.01987    0.00728   -0.01562
 37 Cu    0.03210   -0.00359    0.01627
 38 Cu   -0.00126    0.00328    0.04187
 39 Cu    0.00359    0.00573    0.05049
 40 Cu   -0.00060   -0.01440   -0.07544
 41 Cu    0.01726   -0.02484   -0.07790
 42 Cu    0.01153   -0.00540   -0.03974
 43 Cu    0.00432    0.00051   -0.00555
 44 Cu    0.00666   -0.00026   -0.00208
 45 Cu    0.01637    0.00507   -0.00571
 46 Cu    0.01008    0.00568   -0.00421
 47 Cu    0.01179   -0.00028   -0.00318
 48 H     0.06547    0.01512    0.08383
 49 H    -0.42413    0.08396   -0.25186
 50 H     0.07482    0.05202    0.02952
 51 H    -0.00839    0.01515    0.00098
 52 H    -0.00553    0.00337    0.00966
 53 H     0.00545   -0.00553    0.02250
 54 H    -0.00866   -0.00997    0.00741
 55 H     0.00010   -0.00681    0.00126
 56 H    -0.00583   -0.01019    0.01221
 57 H     0.00891   -0.00236    0.00262
 58 H     0.00226   -0.00249    0.00687
 59 H     0.00126   -0.00177    0.00640
 60 H    -0.00964   -0.00531   -0.00182
 61 H     0.00216   -0.00354    0.00694
 62 H     0.00637   -0.00264    0.00694
 63 H    -0.01745    0.02067    0.00896
 64 H    -0.00306   -0.00136    0.00548
 65 H     0.00091    0.00144    0.00132
 66 O     0.01725    0.05114    0.03175
 67 O    -0.00742    0.02590   -0.00020
 68 O    -0.00244    0.00701    0.01272
 69 O    -0.00335    0.02757    0.00793
 70 O     0.00469   -0.00306    0.00546
 71 O     0.01291   -0.00775   -0.00577
 72 O    -0.00599    0.00928    0.00760
 73 O    -0.00023   -0.00248    0.00200

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    H       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     1.163943    1.465052   14.198639    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453665    3.678711   14.179445    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.760809    1.466924   14.202554    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029878    3.679895   14.197901    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.332703    4.378893   16.371249    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.061486    2.181086   16.359213    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737487    4.411497   16.260241    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.487828    2.173519   16.279922    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740685    5.913783   14.190891    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025252    8.130383   14.187538    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305911    5.885685   14.216932    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588922    8.137957   14.178983    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601219    6.626619   16.270225    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310605    8.825617   16.289229    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.032054    6.615864   16.303505    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309424    1.452477   14.194354    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593642    3.684325   14.178034    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195877    4.415737   16.245833    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.637888    2.158119   16.308304    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167289    5.914093   14.183108    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457167    8.132956   14.175718    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.748181    8.855150   16.265439    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457325    6.637020   16.290717    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.175101    8.846339   16.252098    ( 0.0000,  0.0000,  0.0000)
  48 H      0.389658    1.860545   19.711103    ( 0.0000,  0.0000,  0.0000)
  49 H      6.672790    3.003141   17.355346    ( 0.0000,  0.0000,  0.0000)
  50 H      6.681807    2.553500   20.035699    ( 0.0000,  0.0000,  0.0000)
  51 H      3.006338    4.617057   19.657499    ( 0.0000,  0.0000,  0.0000)
  52 H      4.186386    4.478129   18.592085    ( 0.0000,  0.0000,  0.0000)
  53 H      0.739550    3.981474   19.667055    ( 0.0000,  0.0000,  0.0000)
  54 H      1.374104    4.911895   18.535366    ( 0.0000,  0.0000,  0.0000)
  55 H      4.756412    1.497322   20.277852    ( 0.0000,  0.0000,  0.0000)
  56 H      4.660561    3.074970   20.310180    ( 0.0000,  0.0000,  0.0000)
  57 H      0.368159    6.171988   19.672182    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355325    7.072150   18.572094    ( 0.0000,  0.0000,  0.0000)
  59 H      6.096132    6.819597   20.120566    ( 0.0000,  0.0000,  0.0000)
  60 H      3.021198    8.998504   19.657988    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195632    8.942320   18.580314    ( 0.0000,  0.0000,  0.0000)
  62 H      0.807583    8.462581   19.705005    ( 0.0000,  0.0000,  0.0000)
  63 H      1.355944    9.353129   18.539592    ( 0.0000,  0.0000,  0.0000)
  64 H      4.660590    5.886875   20.074034    ( 0.0000,  0.0000,  0.0000)
  65 H      4.597731    7.613077   20.080848    ( 0.0000,  0.0000,  0.0000)
  66 O      7.598875    2.718340   19.609001    ( 0.0000,  0.0000,  0.0000)
  67 O      4.024789    4.555801   19.580201    ( 0.0000,  0.0000,  0.0000)
  68 O      1.367865    0.383884   19.544305    ( 0.0000,  0.0000,  0.0000)
  69 O      5.187829    2.307562   20.667824    ( 0.0000,  0.0000,  0.0000)
  70 O      7.494595    7.019271   19.570104    ( 0.0000,  0.0000,  0.0000)
  71 O      4.037028    8.897390   19.572558    ( 0.0000,  0.0000,  0.0000)
  72 O      1.325241    4.851340   19.537767    ( 0.0000,  0.0000,  0.0000)
  73 O      5.100056    6.759204   20.460166    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:17:45  -5.27   +inf  -270.269276    3             
iter:   2  20:18:48  -6.43  -3.97  -270.269000    3             
iter:   3  20:19:52  -6.38  -4.15  -270.268857    3             
iter:   4  20:20:56  -6.58  -4.26  -270.268848    2             
iter:   5  20:21:59  -6.35  -4.38  -270.268900    2             
iter:   6  20:23:03  -7.03  -4.54  -270.268862    2             
iter:   7  20:24:06  -6.52  -4.67  -270.268833    2             
iter:   8  20:25:10  -7.87  -4.90  -270.268828    2             

Converged after 8 iterations.

Dipole moment: (40.501533, -2.861262, 0.058516) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.911437
Potential:     +456.568085
External:        +0.000000
XC:            -127.639255
Entropy (-ST):   -0.519246
Local:          +10.973402
--------------------------
Free energy:   -270.528451
Extrapolated:  -270.268828

Fermi level: -2.27726

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53581    0.23248
  0   296     -2.50383    0.22650
  0   297     -2.36092    0.17444
  0   298     -2.03701    0.02075

  1   295     -2.61171    0.24148
  1   296     -2.55837    0.23582
  1   297     -2.45486    0.21380
  1   298     -2.38190    0.18502



Forces in eV/Ang:
  0 Cu    0.00236   -0.00448    0.03663
  1 Cu   -0.00484   -0.00220    0.05133
  2 Cu    0.00280   -0.00194    0.03986
  3 Cu    0.00063   -0.00156    0.03104
  4 Cu    0.01066   -0.01671   -0.05504
  5 Cu    0.00924    0.01029    0.03441
  6 Cu   -0.01191   -0.03122   -0.04385
  7 Cu    0.00111   -0.01974   -0.06282
  8 Cu    0.00672   -0.00176    0.00009
  9 Cu    0.00711   -0.00264   -0.00528
 10 Cu    0.01539    0.00190    0.00490
 11 Cu   -0.00021   -0.00178   -0.01187
 12 Cu   -0.00746    0.04538   -0.04077
 13 Cu    0.04408    0.01590    0.03234
 14 Cu    0.00181    0.00236   -0.00853
 15 Cu    0.01937   -0.00045   -0.00382
 16 Cu   -0.00193    0.00339    0.04839
 17 Cu    0.00802   -0.00173    0.03918
 18 Cu    0.00636    0.00503    0.03289
 19 Cu   -0.00982    0.00028    0.04051
 20 Cu   -0.00534   -0.06199   -0.01293
 21 Cu    0.01398   -0.00838   -0.03710
 22 Cu   -0.01724    0.01051   -0.06993
 23 Cu    0.00398   -0.00243   -0.00211
 24 Cu    0.00559   -0.00137   -0.00546
 25 Cu    0.00365   -0.00134   -0.00275
 26 Cu    0.00640   -0.00263   -0.00536
 27 Cu    0.01184   -0.00056   -0.00619
 28 Cu    0.01335   -0.00445   -0.00591
 29 Cu    0.00378    0.00298   -0.00679
 30 Cu   -0.00396    0.00073    0.04875
 31 Cu    0.00464   -0.00025    0.04227
 32 Cu    0.01502   -0.00056   -0.07826
 33 Cu    0.01522   -0.03155   -0.10147
 34 Cu    0.00738   -0.00231    0.00003
 35 Cu    0.00764   -0.00339   -0.00245
 36 Cu    0.02102    0.00787   -0.01661
 37 Cu    0.03042   -0.00417    0.01658
 38 Cu   -0.00184    0.00363    0.04208
 39 Cu    0.00342    0.00592    0.04987
 40 Cu   -0.00046   -0.01403   -0.07550
 41 Cu    0.01747   -0.02425   -0.07853
 42 Cu    0.01149   -0.00599   -0.03934
 43 Cu    0.00567    0.00080   -0.00481
 44 Cu    0.00614   -0.00209   -0.00296
 45 Cu    0.01796    0.00449   -0.00513
 46 Cu    0.01051    0.00474   -0.00507
 47 Cu    0.00975   -0.00069   -0.00266
 48 H     0.03693    0.06316    0.07860
 49 H    -0.42235    0.08151   -0.25097
 50 H     0.04884    0.04925    0.04199
 51 H    -0.00628    0.01486    0.00143
 52 H    -0.00553    0.00138    0.01089
 53 H     0.00403   -0.00417    0.02253
 54 H    -0.00858   -0.00921    0.00790
 55 H     0.02048    0.03154    0.01973
 56 H    -0.02482    0.01871   -0.00174
 57 H     0.00923   -0.00353    0.00305
 58 H     0.00221   -0.00239    0.00697
 59 H     0.00036   -0.00243    0.00609
 60 H    -0.00077   -0.00681   -0.00248
 61 H     0.00472   -0.00254   -0.00263
 62 H     0.00230   -0.00809    0.00817
 63 H    -0.01717    0.01989    0.01166
 64 H    -0.00447   -0.00437    0.00398
 65 H     0.00204   -0.00144    0.00190
 66 O     0.07467    0.00478    0.02421
 67 O    -0.01053    0.02757   -0.00147
 68 O     0.00071    0.01518    0.00953
 69 O    -0.00796   -0.04442    0.00441
 70 O     0.00405   -0.00009    0.00510
 71 O     0.00192   -0.00553    0.00678
 72 O    -0.00385    0.00810    0.00668
 73 O     0.00085    0.00189    0.00302

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    H       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     1.163907    1.465025   14.198624    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453622    3.678655   14.179403    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.760756    1.466859   14.202407    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029877    3.679863   14.197728    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.332526    4.379321   16.370591    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.061366    2.181149   16.358856    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737414    4.411497   16.260079    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.487738    2.173458   16.279834    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740692    5.913734   14.190783    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025249    8.130348   14.187398    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305952    5.885720   14.216779    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588952    8.137910   14.178883    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601292    6.626734   16.270091    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310605    8.825719   16.289157    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031999    6.615912   16.303314    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309468    1.452446   14.194383    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593691    3.684276   14.177874    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195878    4.415728   16.245792    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.637647    2.158245   16.308463    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167307    5.914008   14.183085    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457158    8.132914   14.175654    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.748167    8.855118   16.265335    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457325    6.636987   16.290587    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.175032    8.846419   16.252014    ( 0.0000,  0.0000,  0.0000)
  48 H      0.390993    1.860257   19.709530    ( 0.0000,  0.0000,  0.0000)
  49 H      6.673894    3.005331   17.355131    ( 0.0000,  0.0000,  0.0000)
  50 H      6.683554    2.553668   20.035514    ( 0.0000,  0.0000,  0.0000)
  51 H      3.006549    4.615709   19.657405    ( 0.0000,  0.0000,  0.0000)
  52 H      4.186562    4.476851   18.592143    ( 0.0000,  0.0000,  0.0000)
  53 H      0.740333    3.981217   19.667337    ( 0.0000,  0.0000,  0.0000)
  54 H      1.374686    4.911643   18.535639    ( 0.0000,  0.0000,  0.0000)
  55 H      4.758136    1.496912   20.278554    ( 0.0000,  0.0000,  0.0000)
  56 H      4.661606    3.074377   20.311083    ( 0.0000,  0.0000,  0.0000)
  57 H      0.368484    6.171845   19.672296    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355524    7.072160   18.572418    ( 0.0000,  0.0000,  0.0000)
  59 H      6.096189    6.819213   20.120636    ( 0.0000,  0.0000,  0.0000)
  60 H      3.021758    8.999095   19.658474    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195856    8.942385   18.580420    ( 0.0000,  0.0000,  0.0000)
  62 H      0.808240    8.462524   19.705308    ( 0.0000,  0.0000,  0.0000)
  63 H      1.357177    9.351959   18.539192    ( 0.0000,  0.0000,  0.0000)
  64 H      4.660646    5.886417   20.074101    ( 0.0000,  0.0000,  0.0000)
  65 H      4.597741    7.612892   20.080573    ( 0.0000,  0.0000,  0.0000)
  66 O      7.600025    2.718563   19.608741    ( 0.0000,  0.0000,  0.0000)
  67 O      4.024899    4.554162   19.580133    ( 0.0000,  0.0000,  0.0000)
  68 O      1.368429    0.383943   19.544108    ( 0.0000,  0.0000,  0.0000)
  69 O      5.189443    2.307099   20.668277    ( 0.0000,  0.0000,  0.0000)
  70 O      7.494717    7.019076   19.570406    ( 0.0000,  0.0000,  0.0000)
  71 O      4.037804    8.897544   19.572684    ( 0.0000,  0.0000,  0.0000)
  72 O      1.325519    4.851455   19.538022    ( 0.0000,  0.0000,  0.0000)
  73 O      5.099924    6.758832   20.459914    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:27:11  -5.09   +inf  -270.269329    3             
iter:   2  20:28:15  -6.32  -3.99  -270.268814    3             
iter:   3  20:29:18  -6.29  -4.21  -270.268670    2             
iter:   4  20:30:22  -6.40  -4.24  -270.268558    2             
iter:   5  20:31:25  -6.27  -4.49  -270.268608    2             
iter:   6  20:32:29  -7.37  -4.60  -270.268583    2             
iter:   7  20:33:32  -6.50  -4.74  -270.268565    2             
iter:   8  20:34:36  -7.94  -4.94  -270.268568    2             

Converged after 8 iterations.

Dipole moment: (40.465533, -2.895753, 0.058113) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.905250
Potential:     +456.562011
External:        +0.000000
XC:            -127.641550
Entropy (-ST):   -0.519203
Local:          +10.975823
--------------------------
Free energy:   -270.528169
Extrapolated:  -270.268568

Fermi level: -2.27748

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53595    0.23247
  0   296     -2.50395    0.22648
  0   297     -2.36115    0.17444
  0   298     -2.03727    0.02075

  1   295     -2.61197    0.24148
  1   296     -2.55858    0.23582
  1   297     -2.45513    0.21381
  1   298     -2.38214    0.18503



Forces in eV/Ang:
  0 Cu    0.00226   -0.00428    0.03581
  1 Cu   -0.00454   -0.00218    0.05017
  2 Cu    0.00235   -0.00169    0.03929
  3 Cu    0.00042   -0.00144    0.02927
  4 Cu    0.01087   -0.01582   -0.05440
  5 Cu    0.00888    0.00958    0.03550
  6 Cu   -0.01217   -0.03133   -0.04312
  7 Cu    0.00197   -0.01988   -0.06174
  8 Cu    0.00778   -0.00182    0.00196
  9 Cu    0.00698   -0.00408   -0.00505
 10 Cu    0.01481    0.00142    0.00704
 11 Cu   -0.00001   -0.00228   -0.01174
 12 Cu   -0.00707    0.04574   -0.04005
 13 Cu    0.04230    0.01584    0.03196
 14 Cu    0.00241    0.00129   -0.00757
 15 Cu    0.01968   -0.00145   -0.00426
 16 Cu   -0.00238    0.00273    0.04884
 17 Cu    0.00829   -0.00119    0.04043
 18 Cu    0.00622    0.00487    0.03313
 19 Cu   -0.01023    0.00032    0.04116
 20 Cu   -0.00490   -0.06209   -0.01325
 21 Cu    0.01359   -0.00824   -0.03739
 22 Cu   -0.01673    0.01108   -0.06980
 23 Cu    0.00466   -0.00214   -0.00305
 24 Cu    0.00490   -0.00037   -0.00461
 25 Cu    0.00410   -0.00147   -0.00261
 26 Cu    0.00649   -0.00252   -0.00527
 27 Cu    0.01053   -0.00097   -0.00391
 28 Cu    0.01267   -0.00516   -0.00581
 29 Cu    0.00531    0.00344   -0.00467
 30 Cu   -0.00344    0.00146    0.04797
 31 Cu    0.00455   -0.00082    0.04087
 32 Cu    0.01452   -0.00105   -0.07789
 33 Cu    0.01525   -0.03106   -0.10095
 34 Cu    0.00662   -0.00211   -0.00012
 35 Cu    0.00740   -0.00331   -0.00171
 36 Cu    0.01948    0.00724   -0.01593
 37 Cu    0.03159   -0.00392    0.01550
 38 Cu   -0.00124    0.00336    0.04263
 39 Cu    0.00355    0.00574    0.05106
 40 Cu   -0.00049   -0.01475   -0.07565
 41 Cu    0.01707   -0.02504   -0.07837
 42 Cu    0.01143   -0.00554   -0.03995
 43 Cu    0.00437    0.00090   -0.00573
 44 Cu    0.00660   -0.00036   -0.00187
 45 Cu    0.01621    0.00544   -0.00395
 46 Cu    0.01000    0.00645   -0.00311
 47 Cu    0.01181   -0.00013   -0.00134
 48 H     0.02847    0.07560    0.07875
 49 H    -0.42118    0.08028   -0.24924
 50 H     0.03579    0.04590    0.04862
 51 H    -0.00796    0.01631    0.00226
 52 H    -0.00440    0.00014    0.00700
 53 H     0.00166   -0.00328    0.02231
 54 H    -0.00925   -0.00779    0.00772
 55 H     0.01758    0.02721    0.01742
 56 H    -0.02383    0.01682   -0.00211
 57 H     0.00859   -0.00366    0.00324
 58 H     0.00211   -0.00243    0.00663
 59 H    -0.00061   -0.00292    0.00572
 60 H     0.00906   -0.00898   -0.00341
 61 H     0.00556   -0.00244   -0.00511
 62 H     0.00392   -0.00435    0.00743
 63 H    -0.01729    0.01968    0.01452
 64 H    -0.00491   -0.00482    0.00278
 65 H     0.00189   -0.00243    0.00150
 66 O     0.10105   -0.01007    0.01932
 67 O    -0.00662    0.03262    0.00477
 68 O    -0.00300    0.01154    0.00510
 69 O    -0.00859   -0.03897    0.00542
 70 O     0.00523    0.00068    0.00463
 71 O    -0.01305   -0.00817    0.00843
 72 O    -0.00431    0.00885    0.00618
 73 O     0.00153    0.00286    0.00361

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Cu    Cu    Cu|  
 |   H|    H       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     1.163880    1.464995   14.198627    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453562    3.678579   14.179376    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.760677    1.466786   14.202268    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029877    3.679830   14.197554    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.332279    4.379811   16.369890    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.061254    2.181219   16.358518    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737354    4.411502   16.259958    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.487649    2.173388   16.279763    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740698    5.913688   14.190648    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025235    8.130328   14.187271    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306008    5.885766   14.216620    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588987    8.137860   14.178780    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601347    6.626866   16.269999    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310595    8.825870   16.289136    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031959    6.615973   16.303169    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309509    1.452420   14.194416    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593745    3.684225   14.177701    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195885    4.415736   16.245757    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.637340    2.158343   16.308645    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167316    5.913915   14.183057    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457150    8.132888   14.175613    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.748133    8.855097   16.265278    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457318    6.636983   16.290497    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.174975    8.846523   16.251965    ( 0.0000,  0.0000,  0.0000)
  48 H      0.392008    1.860757   19.707709    ( 0.0000,  0.0000,  0.0000)
  49 H      6.675097    3.007575   17.354948    ( 0.0000,  0.0000,  0.0000)
  50 H      6.685044    2.553751   20.035540    ( 0.0000,  0.0000,  0.0000)
  51 H      3.006855    4.614151   19.657371    ( 0.0000,  0.0000,  0.0000)
  52 H      4.186789    4.475017   18.592283    ( 0.0000,  0.0000,  0.0000)
  53 H      0.741222    3.981003   19.667566    ( 0.0000,  0.0000,  0.0000)
  54 H      1.375348    4.911505   18.535934    ( 0.0000,  0.0000,  0.0000)
  55 H      4.760406    1.496858   20.279715    ( 0.0000,  0.0000,  0.0000)
  56 H      4.662627    3.073987   20.311953    ( 0.0000,  0.0000,  0.0000)
  57 H      0.368849    6.171682   19.672448    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355746    7.072176   18.572794    ( 0.0000,  0.0000,  0.0000)
  59 H      6.096222    6.818722   20.120624    ( 0.0000,  0.0000,  0.0000)
  60 H      3.022614    8.999613   19.659004    ( 0.0000,  0.0000,  0.0000)
  61 H      4.196187    8.942507   18.580413    ( 0.0000,  0.0000,  0.0000)
  62 H      0.808904    8.462451   19.705667    ( 0.0000,  0.0000,  0.0000)
  63 H      1.358601    9.350565   18.538769    ( 0.0000,  0.0000,  0.0000)
  64 H      4.660663    5.885756   20.074112    ( 0.0000,  0.0000,  0.0000)
  65 H      4.597739    7.612560   20.080198    ( 0.0000,  0.0000,  0.0000)
  66 O      7.602384    2.717959   19.608283    ( 0.0000,  0.0000,  0.0000)
  67 O      4.025073    4.552626   19.580142    ( 0.0000,  0.0000,  0.0000)
  68 O      1.368875    0.384258   19.543746    ( 0.0000,  0.0000,  0.0000)
  69 O      5.191219    2.305582   20.668853    ( 0.0000,  0.0000,  0.0000)
  70 O      7.494839    7.018909   19.570753    ( 0.0000,  0.0000,  0.0000)
  71 O      4.038380    8.897579   19.573004    ( 0.0000,  0.0000,  0.0000)
  72 O      1.325728    4.851686   19.538260    ( 0.0000,  0.0000,  0.0000)
  73 O      5.099794    6.758426   20.459590    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:36:39  -5.19   +inf  -270.268599    3             
iter:   2  20:37:43  -6.30  -4.03  -270.268500    2             
iter:   3  20:38:46  -6.86  -4.08  -270.268359    2             
iter:   4  20:39:50  -5.65  -4.26  -270.268379    3             
iter:   5  20:40:54  -6.79  -4.38  -270.268309    2             
iter:   6  20:41:57  -6.61  -4.63  -270.268288    2             
iter:   7  20:43:01  -6.79  -4.74  -270.268284    2             
iter:   8  20:44:04  -7.52  -4.87  -270.268270    2             

Converged after 8 iterations.

Dipole moment: (40.378151, -2.915913, 0.059510) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.987014
Potential:     +456.644982
External:        +0.000000
XC:            -127.644401
Entropy (-ST):   -0.519213
Local:          +10.977770
--------------------------
Free energy:   -270.527876
Extrapolated:  -270.268270

Fermi level: -2.27673

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53514    0.23246
  0   296     -2.50324    0.22649
  0   297     -2.36043    0.17446
  0   298     -2.03641    0.02073

  1   295     -2.61119    0.24148
  1   296     -2.55780    0.23581
  1   297     -2.45429    0.21379
  1   298     -2.38133    0.18500



Forces in eV/Ang:
  0 Cu    0.00231   -0.00444    0.03574
  1 Cu   -0.00482   -0.00229    0.05031
  2 Cu    0.00277   -0.00187    0.03887
  3 Cu    0.00060   -0.00168    0.02986
  4 Cu    0.01064   -0.01649   -0.05555
  5 Cu    0.00905    0.00996    0.03400
  6 Cu   -0.01208   -0.03149   -0.04453
  7 Cu    0.00140   -0.01972   -0.06307
  8 Cu    0.00705   -0.00156    0.00196
  9 Cu    0.00746   -0.00325   -0.00447
 10 Cu    0.01514    0.00200    0.00630
 11 Cu   -0.00063   -0.00168   -0.01175
 12 Cu   -0.00482    0.04392   -0.04006
 13 Cu    0.04137    0.01663    0.03054
 14 Cu    0.00033    0.00107   -0.00982
 15 Cu    0.01860   -0.00007   -0.00439
 16 Cu   -0.00204    0.00333    0.04769
 17 Cu    0.00799   -0.00153    0.03860
 18 Cu    0.00638    0.00501    0.03210
 19 Cu   -0.00985    0.00040    0.03986
 20 Cu   -0.00537   -0.06212   -0.01390
 21 Cu    0.01408   -0.00826   -0.03807
 22 Cu   -0.01723    0.01081   -0.07082
 23 Cu    0.00445   -0.00210   -0.00169
 24 Cu    0.00541   -0.00094   -0.00437
 25 Cu    0.00338   -0.00118   -0.00245
 26 Cu    0.00613   -0.00228   -0.00438
 27 Cu    0.01164   -0.00029   -0.00650
 28 Cu    0.01323   -0.00615   -0.00829
 29 Cu    0.00441    0.00435   -0.00846
 30 Cu   -0.00389    0.00082    0.04777
 31 Cu    0.00465   -0.00046    0.04107
 32 Cu    0.01487   -0.00061   -0.07861
 33 Cu    0.01542   -0.03176   -0.10230
 34 Cu    0.00677   -0.00226   -0.00036
 35 Cu    0.00735   -0.00316   -0.00061
 36 Cu    0.01925    0.00602   -0.01626
 37 Cu    0.03371   -0.00203    0.01326
 38 Cu   -0.00172    0.00358    0.04135
 39 Cu    0.00347    0.00603    0.04911
 40 Cu   -0.00040   -0.01440   -0.07613
 41 Cu    0.01747   -0.02435   -0.07930
 42 Cu    0.01150   -0.00611   -0.04003
 43 Cu    0.00510    0.00122   -0.00453
 44 Cu    0.00631   -0.00139   -0.00196
 45 Cu    0.01634    0.00574   -0.00528
 46 Cu    0.00948    0.00601   -0.00554
 47 Cu    0.01094   -0.00016   -0.00311
 48 H     0.06113    0.01733    0.08784
 49 H    -0.41972    0.07855   -0.24824
 50 H     0.06248    0.04579    0.03581
 51 H    -0.01247    0.01819    0.00289
 52 H    -0.00350   -0.00083    0.00262
 53 H    -0.00038   -0.00577    0.02080
 54 H    -0.00998   -0.00676    0.00517
 55 H    -0.01087   -0.02549   -0.00910
 56 H    -0.00082   -0.01776    0.01210
 57 H     0.00682   -0.00214    0.00291
 58 H     0.00196   -0.00210    0.00580
 59 H    -0.00133   -0.00277    0.00539
 60 H     0.00275   -0.00962   -0.00353
 61 H     0.00393   -0.00281    0.00516
 62 H     0.01001    0.00640    0.00471
 63 H    -0.01817    0.02056    0.01246
 64 H    -0.00293   -0.00012    0.00313
 65 H     0.00076   -0.00151    0.00078
 66 O     0.03447    0.05562    0.02565
 67 O    -0.00176    0.02370    0.01067
 68 O    -0.00372   -0.00898    0.00957
 69 O    -0.00074    0.05977    0.01177
 70 O     0.00708   -0.00061    0.00434
 71 O    -0.00719   -0.00979   -0.00527
 72 O    -0.00045    0.00753    0.00669
 73 O     0.00206   -0.00243    0.00403

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       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Cu    Cu    Cu|  
 |   H|    H       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     1.163849    1.464969   14.198652    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453496    3.678500   14.179386    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.760581    1.466723   14.202127    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029865    3.679808   14.197384    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.332011    4.380319   16.369158    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.061136    2.181317   16.358188    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737263    4.411509   16.259841    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.487540    2.173339   16.279713    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740697    5.913645   14.190521    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025221    8.130312   14.187171    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306065    5.885831   14.216464    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589020    8.137812   14.178698    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601405    6.627027   16.269900    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310586    8.826047   16.289118    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031917    6.616067   16.302997    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309550    1.452395   14.194447    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593804    3.684176   14.177547    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195897    4.415734   16.245722    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.637014    2.158450   16.308793    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167332    5.913824   14.183055    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457139    8.132855   14.175598    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.748079    8.855097   16.265251    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457294    6.637002   16.290402    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.174912    8.846651   16.251913    ( 0.0000,  0.0000,  0.0000)
  48 H      0.393419    1.860777   19.705828    ( 0.0000,  0.0000,  0.0000)
  49 H      6.676385    3.009777   17.354815    ( 0.0000,  0.0000,  0.0000)
  50 H      6.686850    2.553730   20.035496    ( 0.0000,  0.0000,  0.0000)
  51 H      3.007162    4.612398   19.657431    ( 0.0000,  0.0000,  0.0000)
  52 H      4.187102    4.472458   18.592429    ( 0.0000,  0.0000,  0.0000)
  53 H      0.742168    3.980791   19.667675    ( 0.0000,  0.0000,  0.0000)
  54 H      1.376089    4.911547   18.536184    ( 0.0000,  0.0000,  0.0000)
  55 H      4.762627    1.495932   20.280791    ( 0.0000,  0.0000,  0.0000)
  56 H      4.664176    3.072990   20.313141    ( 0.0000,  0.0000,  0.0000)
  57 H      0.369215    6.171543   19.672637    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355986    7.072210   18.573205    ( 0.0000,  0.0000,  0.0000)
  59 H      6.096207    6.818107   20.120498    ( 0.0000,  0.0000,  0.0000)
  60 H      3.023651    9.000021   19.659576    ( 0.0000,  0.0000,  0.0000)
  61 H      4.196603    8.942695   18.580526    ( 0.0000,  0.0000,  0.0000)
  62 H      0.809703    8.462634   19.706021    ( 0.0000,  0.0000,  0.0000)
  63 H      1.360209    9.348944   18.538269    ( 0.0000,  0.0000,  0.0000)
  64 H      4.660687    5.884962   20.074050    ( 0.0000,  0.0000,  0.0000)
  65 H      4.597691    7.612066   20.079686    ( 0.0000,  0.0000,  0.0000)
  66 O      7.604524    2.717991   19.607750    ( 0.0000,  0.0000,  0.0000)
  67 O      4.025440    4.550998   19.580395    ( 0.0000,  0.0000,  0.0000)
  68 O      1.369153    0.384377   19.543298    ( 0.0000,  0.0000,  0.0000)
  69 O      5.193391    2.305204   20.669723    ( 0.0000,  0.0000,  0.0000)
  70 O      7.495000    7.018753   19.571144    ( 0.0000,  0.0000,  0.0000)
  71 O      4.038852    8.897434   19.573224    ( 0.0000,  0.0000,  0.0000)
  72 O      1.325946    4.852024   19.538481    ( 0.0000,  0.0000,  0.0000)
  73 O      5.099678    6.757844   20.459188    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:46:08  -5.06   +inf  -270.268786    3             
iter:   2  20:47:11  -5.88  -3.84  -270.268163    3             
iter:   3  20:48:15  -6.54  -3.97  -270.267992    2             
iter:   4  20:49:18  -6.33  -4.25  -270.267875    2             
iter:   5  20:50:22  -6.09  -4.40  -270.267943    2             
iter:   6  20:51:25  -7.15  -4.56  -270.267909    2             
iter:   7  20:52:29  -6.39  -4.69  -270.267881    2             
iter:   8  20:53:32  -7.98  -4.90  -270.267882    2             

Converged after 8 iterations.

Dipole moment: (40.299868, -2.931108, 0.058937) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.897519
Potential:     +456.567247
External:        +0.000000
XC:            -127.655977
Entropy (-ST):   -0.519167
Local:          +10.977949
--------------------------
Free energy:   -270.527466
Extrapolated:  -270.267882

Fermi level: -2.27679

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53508    0.23244
  0   296     -2.50320    0.22646
  0   297     -2.36052    0.17447
  0   298     -2.03652    0.02074

  1   295     -2.61128    0.24148
  1   296     -2.55785    0.23581
  1   297     -2.45449    0.21383
  1   298     -2.38144    0.18502



Forces in eV/Ang:
  0 Cu    0.00218   -0.00410    0.03567
  1 Cu   -0.00455   -0.00213    0.04990
  2 Cu    0.00244   -0.00145    0.03916
  3 Cu    0.00040   -0.00145    0.02893
  4 Cu    0.01077   -0.01547   -0.05479
  5 Cu    0.00849    0.00937    0.03528
  6 Cu   -0.01222   -0.03165   -0.04359
  7 Cu    0.00241   -0.01971   -0.06173
  8 Cu    0.00739   -0.00167    0.00309
  9 Cu    0.00743   -0.00372   -0.00444
 10 Cu    0.01521    0.00159    0.00828
 11 Cu   -0.00033   -0.00214   -0.01107
 12 Cu   -0.00506    0.04378   -0.03682
 13 Cu    0.04034    0.01645    0.03289
 14 Cu    0.00207    0.00137   -0.00471
 15 Cu    0.02015   -0.00034   -0.00495
 16 Cu   -0.00245    0.00253    0.04886
 17 Cu    0.00826   -0.00125    0.04058
 18 Cu    0.00630    0.00472    0.03307
 19 Cu   -0.01027    0.00025    0.04118
 20 Cu   -0.00492   -0.06209   -0.01379
 21 Cu    0.01366   -0.00830   -0.03803
 22 Cu   -0.01662    0.01112   -0.07024
 23 Cu    0.00480   -0.00190   -0.00158
 24 Cu    0.00507   -0.00019   -0.00301
 25 Cu    0.00377   -0.00115   -0.00181
 26 Cu    0.00604   -0.00222   -0.00384
 27 Cu    0.01024   -0.00098   -0.00365
 28 Cu    0.01172   -0.00670   -0.00679
 29 Cu    0.00533    0.00434   -0.00425
 30 Cu   -0.00345    0.00174    0.04774
 31 Cu    0.00456   -0.00081    0.04062
 32 Cu    0.01438   -0.00089   -0.07776
 33 Cu    0.01540   -0.03123   -0.10140
 34 Cu    0.00612   -0.00202   -0.00003
 35 Cu    0.00693   -0.00306    0.00020
 36 Cu    0.01751    0.00703   -0.01471
 37 Cu    0.03320   -0.00177    0.01296
 38 Cu   -0.00123    0.00316    0.04269
 39 Cu    0.00361    0.00576    0.05106
 40 Cu   -0.00039   -0.01513   -0.07559
 41 Cu    0.01700   -0.02521   -0.07866
 42 Cu    0.01138   -0.00587   -0.04015
 43 Cu    0.00412    0.00141   -0.00485
 44 Cu    0.00658   -0.00037   -0.00093
 45 Cu    0.01634    0.00586   -0.00445
 46 Cu    0.00959    0.00658   -0.00295
 47 Cu    0.01208   -0.00122   -0.00451
 48 H     0.07234   -0.00141    0.09067
 49 H    -0.41891    0.07818   -0.24647
 50 H     0.07758    0.04728    0.02924
 51 H    -0.00965    0.02007    0.00387
 52 H    -0.00365   -0.00081    0.01020
 53 H    -0.00161   -0.00599    0.02063
 54 H    -0.01013   -0.00534    0.00564
 55 H    -0.00408   -0.01408   -0.00357
 56 H    -0.00531   -0.01055    0.00860
 57 H     0.00549   -0.00149    0.00321
 58 H     0.00196   -0.00226    0.00641
 59 H    -0.00006   -0.00299    0.00493
 60 H    -0.01038   -0.00853   -0.00235
 61 H     0.00373   -0.00242    0.00836
 62 H     0.00479    0.00186    0.00566
 63 H    -0.01907    0.02071    0.00952
 64 H    -0.00261    0.00064    0.00214
 65 H     0.00146   -0.00379    0.00174
 66 O     0.00357    0.06976    0.03520
 67 O    -0.00338    0.02641    0.00076
 68 O     0.00071   -0.00466    0.01326
 69 O    -0.00162    0.03727    0.00449
 70 O     0.00647   -0.00168    0.00282
 71 O     0.00979   -0.00679   -0.01030
 72 O     0.00339    0.00826    0.00612
 73 O    -0.00050   -0.00142    0.00433

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Cu    Cu    Cu|  
 |   H|    H       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     1.163827    1.464944   14.198741    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453426    3.678405   14.179449    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.760470    1.466659   14.202057    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029846    3.679787   14.197251    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.331718    4.380826   16.368515    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.060990    2.181441   16.357960    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737191    4.411527   16.259895    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.487461    2.173310   16.279674    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740700    5.913612   14.190414    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025197    8.130324   14.187152    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306132    5.885918   14.216343    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589044    8.137767   14.178666    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601425    6.627198   16.269887    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310535    8.826233   16.289153    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031904    6.616199   16.302924    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309570    1.452378   14.194487    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593856    3.684134   14.177452    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195865    4.415751   16.245734    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.636665    2.158569   16.308877    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167329    5.913744   14.183081    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457135    8.132846   14.175650    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.748006    8.855125   16.265292    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457254    6.637065   16.290384    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.174882    8.846767   16.251815    ( 0.0000,  0.0000,  0.0000)
  48 H      0.395647    1.859631   19.703979    ( 0.0000,  0.0000,  0.0000)
  49 H      6.677705    3.011833   17.354777    ( 0.0000,  0.0000,  0.0000)
  50 H      6.689485    2.553627   20.035149    ( 0.0000,  0.0000,  0.0000)
  51 H      3.007553    4.610461   19.657647    ( 0.0000,  0.0000,  0.0000)
  52 H      4.187520    4.468940   18.592830    ( 0.0000,  0.0000,  0.0000)
  53 H      0.743123    3.980589   19.667597    ( 0.0000,  0.0000,  0.0000)
  54 H      1.376927    4.911885   18.536379    ( 0.0000,  0.0000,  0.0000)
  55 H      4.764990    1.494232   20.281937    ( 0.0000,  0.0000,  0.0000)
  56 H      4.666255    3.071431   20.314642    ( 0.0000,  0.0000,  0.0000)
  57 H      0.369534    6.171469   19.672885    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356244    7.072264   18.573674    ( 0.0000,  0.0000,  0.0000)
  59 H      6.096165    6.817326   20.120204    ( 0.0000,  0.0000,  0.0000)
  60 H      3.024496    9.000319   19.660232    ( 0.0000,  0.0000,  0.0000)
  61 H      4.197116    8.942991   18.580897    ( 0.0000,  0.0000,  0.0000)
  62 H      0.810482    8.463010   19.706390    ( 0.0000,  0.0000,  0.0000)
  63 H      1.361991    9.347062   18.537586    ( 0.0000,  0.0000,  0.0000)
  64 H      4.660736    5.884018   20.073852    ( 0.0000,  0.0000,  0.0000)
  65 H      4.597598    7.611285   20.079033    ( 0.0000,  0.0000,  0.0000)
  66 O      7.605404    2.719282   19.607423    ( 0.0000,  0.0000,  0.0000)
  67 O      4.026001    4.549333   19.580666    ( 0.0000,  0.0000,  0.0000)
  68 O      1.369347    0.384379   19.542856    ( 0.0000,  0.0000,  0.0000)
  69 O      5.196051    2.305578   20.670730    ( 0.0000,  0.0000,  0.0000)
  70 O      7.495180    7.018585   19.571537    ( 0.0000,  0.0000,  0.0000)
  71 O      4.039700    8.897158   19.573164    ( 0.0000,  0.0000,  0.0000)
  72 O      1.326297    4.852517   19.538649    ( 0.0000,  0.0000,  0.0000)
  73 O      5.099499    6.757060   20.458690    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:55:37  -4.92   +inf  -270.268741    3             
iter:   2  20:56:40  -5.37  -3.62  -270.268426    3             
iter:   3  20:57:44  -6.18  -3.70  -270.267480    2             
iter:   4  20:58:48  -5.72  -4.15  -270.267379    3             
iter:   5  20:59:51  -6.41  -4.23  -270.267426    2             
iter:   6  21:00:55  -6.55  -4.34  -270.267354    2             
iter:   7  21:01:58  -6.21  -4.58  -270.267335    2             
iter:   8  21:03:02  -7.58  -4.70  -270.267317    2             

Converged after 8 iterations.

Dipole moment: (40.282611, -2.940050, 0.060092) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.841232
Potential:     +456.511072
External:        +0.000000
XC:            -127.653035
Entropy (-ST):   -0.519208
Local:          +10.975482
--------------------------
Free energy:   -270.526920
Extrapolated:  -270.267317

Fermi level: -2.27650

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53471    0.23243
  0   296     -2.50302    0.22649
  0   297     -2.36029    0.17450
  0   298     -2.03607    0.02071

  1   295     -2.61096    0.24148
  1   296     -2.55752    0.23581
  1   297     -2.45409    0.21380
  1   298     -2.38106    0.18498



Forces in eV/Ang:
  0 Cu    0.00223   -0.00455    0.03555
  1 Cu   -0.00492   -0.00212    0.05029
  2 Cu    0.00308   -0.00205    0.03860
  3 Cu    0.00065   -0.00171    0.03020
  4 Cu    0.01012   -0.01678   -0.05702
  5 Cu    0.00862    0.01022    0.03250
  6 Cu   -0.01182   -0.03197   -0.04643
  7 Cu    0.00138   -0.01928   -0.06443
  8 Cu    0.00589   -0.00140   -0.00037
  9 Cu    0.00838   -0.00184   -0.00570
 10 Cu    0.01634    0.00246    0.00533
 11 Cu   -0.00132   -0.00155   -0.01124
 12 Cu   -0.00416    0.04070   -0.03867
 13 Cu    0.04164    0.01636    0.03062
 14 Cu    0.00074    0.00320   -0.01064
 15 Cu    0.01993    0.00034   -0.00479
 16 Cu   -0.00169    0.00374    0.04655
 17 Cu    0.00785   -0.00218    0.03721
 18 Cu    0.00652    0.00518    0.03114
 19 Cu   -0.00954    0.00013    0.03853
 20 Cu   -0.00546   -0.06191   -0.01539
 21 Cu    0.01438   -0.00847   -0.03996
 22 Cu   -0.01708    0.01048   -0.07261
 23 Cu    0.00396   -0.00204    0.00035
 24 Cu    0.00577   -0.00090   -0.00370
 25 Cu    0.00252   -0.00088   -0.00209
 26 Cu    0.00560   -0.00163   -0.00424
 27 Cu    0.01169    0.00109   -0.00802
 28 Cu    0.01227   -0.00675   -0.00851
 29 Cu    0.00295    0.00547   -0.00937
 30 Cu   -0.00412    0.00047    0.04742
 31 Cu    0.00469    0.00006    0.04116
 32 Cu    0.01519    0.00002   -0.07931
 33 Cu    0.01567   -0.03233   -0.10392
 34 Cu    0.00633   -0.00224   -0.00057
 35 Cu    0.00675   -0.00315   -0.00101
 36 Cu    0.01842    0.00770   -0.01749
 37 Cu    0.03256   -0.00174    0.01292
 38 Cu   -0.00220    0.00383    0.04039
 39 Cu    0.00332    0.00600    0.04758
 40 Cu   -0.00020   -0.01438   -0.07680
 41 Cu    0.01739   -0.02394   -0.08057
 42 Cu    0.01118   -0.00689   -0.04076
 43 Cu    0.00596    0.00198   -0.00429
 44 Cu    0.00617   -0.00250   -0.00295
 45 Cu    0.01808    0.00481   -0.00636
 46 Cu    0.01028    0.00587   -0.00638
 47 Cu    0.00962   -0.00201   -0.00479
 48 H     0.02451    0.08345    0.08033
 49 H    -0.41733    0.07615   -0.24620
 50 H     0.04064    0.04603    0.04727
 51 H    -0.00399    0.02217    0.00390
 52 H    -0.00327   -0.00071    0.01160
 53 H    -0.00351   -0.00211    0.02100
 54 H    -0.00987   -0.00422    0.00585
 55 H     0.02525    0.04412    0.02423
 56 H    -0.03275    0.02945   -0.00961
 57 H     0.00618   -0.00324    0.00352
 58 H     0.00198   -0.00177    0.00452
 59 H    -0.00062   -0.00251    0.00583
 60 H    -0.00356   -0.00887   -0.00391
 61 H     0.00616   -0.00096   -0.00847
 62 H    -0.00718   -0.01205    0.00832
 63 H    -0.02042    0.02107    0.01081
 64 H    -0.00333   -0.00073    0.00033
 65 H     0.00313   -0.00596    0.00302
 66 O     0.10203   -0.01983    0.02667
 67 O    -0.01439    0.01881    0.00058
 68 O     0.01315    0.01369    0.01165
 69 O    -0.01224   -0.07160   -0.00424
 70 O     0.00425    0.00250    0.00407
 71 O    -0.00169    0.00010    0.01450
 72 O     0.00910    0.00090    0.00676
 73 O     0.00113    0.00144    0.00587

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Cu    Cu    Cu|  
 |   H|    H       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     1.163770    1.464929   14.198785    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453387    3.678355   14.179531    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.760386    1.466627   14.201974    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029791    3.679786   14.197161    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.331441    4.381211   16.367931    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.060869    2.181584   16.357788    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737101    4.411614   16.259941    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.487413    2.173323   16.279655    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740683    5.913585   14.190401    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025187    8.130340   14.187204    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306170    5.886032   14.216260    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589045    8.137745   14.178679    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601451    6.627437   16.269826    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310462    8.826417   16.289189    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031852    6.616403   16.302795    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309571    1.452363   14.194517    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593894    3.684098   14.177387    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195817    4.415810   16.245702    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.636286    2.158697   16.308883    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167364    5.913697   14.183158    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457128    8.132792   14.175711    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.747971    8.855150   16.265348    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457221    6.637153   16.290340    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.174811    8.846841   16.251658    ( 0.0000,  0.0000,  0.0000)
  48 H      0.397156    1.860038   19.701847    ( 0.0000,  0.0000,  0.0000)
  49 H      6.679028    3.013585   17.354834    ( 0.0000,  0.0000,  0.0000)
  50 H      6.691761    2.553401   20.035050    ( 0.0000,  0.0000,  0.0000)
  51 H      3.008210    4.608392   19.658034    ( 0.0000,  0.0000,  0.0000)
  52 H      4.188065    4.464379   18.593559    ( 0.0000,  0.0000,  0.0000)
  53 H      0.743996    3.980538   19.667306    ( 0.0000,  0.0000,  0.0000)
  54 H      1.377883    4.912590   18.536513    ( 0.0000,  0.0000,  0.0000)
  55 H      4.768464    1.493586   20.284053    ( 0.0000,  0.0000,  0.0000)
  56 H      4.668010    3.070561   20.315893    ( 0.0000,  0.0000,  0.0000)
  57 H      0.369822    6.171425   19.673202    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356514    7.072357   18.574132    ( 0.0000,  0.0000,  0.0000)
  59 H      6.096071    6.816394   20.119759    ( 0.0000,  0.0000,  0.0000)
  60 H      3.025342    9.000498   19.660920    ( 0.0000,  0.0000,  0.0000)
  61 H      4.197807    8.943460   18.581004    ( 0.0000,  0.0000,  0.0000)
  62 H      0.810819    8.463147   19.706855    ( 0.0000,  0.0000,  0.0000)
  63 H      1.363873    9.344942   18.536758    ( 0.0000,  0.0000,  0.0000)
  64 H      4.660793    5.882869   20.073435    ( 0.0000,  0.0000,  0.0000)
  65 H      4.597505    7.610117   20.078277    ( 0.0000,  0.0000,  0.0000)
  66 O      7.608133    2.719001   19.607041    ( 0.0000,  0.0000,  0.0000)
  67 O      4.026407    4.547389   19.580953    ( 0.0000,  0.0000,  0.0000)
  68 O      1.369848    0.384854   19.542366    ( 0.0000,  0.0000,  0.0000)
  69 O      5.198899    2.303205   20.671575    ( 0.0000,  0.0000,  0.0000)
  70 O      7.495301    7.018550   19.571964    ( 0.0000,  0.0000,  0.0000)
  71 O      4.040561    8.896978   19.573619    ( 0.0000,  0.0000,  0.0000)
  72 O      1.326976    4.852930   19.538766    ( 0.0000,  0.0000,  0.0000)
  73 O      5.099305    6.756148   20.458141    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:05:06  -4.62   +inf  -270.270318    3             
iter:   2  21:06:10  -5.16  -3.51  -270.268404    3             
iter:   3  21:07:14  -5.89  -3.65  -270.267222    2             
iter:   4  21:08:17  -5.57  -4.06  -270.266835    2             
iter:   5  21:09:21  -5.67  -4.24  -270.266997    2             
iter:   6  21:10:24  -6.72  -4.33  -270.266885    2             
iter:   7  21:11:28  -5.92  -4.52  -270.266806    2             
iter:   8  21:12:32  -7.24  -4.74  -270.266818    2             
iter:   9  21:13:35  -6.93  -4.83  -270.266813    2             
iter:  10  21:14:39  -8.33  -5.02  -270.266813    2             

Converged after 10 iterations.

Dipole moment: (40.178976, -2.946289, 0.059018) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -610.005045
Potential:     +456.663166
External:        +0.000000
XC:            -127.642008
Entropy (-ST):   -0.519122
Local:          +10.976634
--------------------------
Free energy:   -270.526374
Extrapolated:  -270.266813

Fermi level: -2.27653

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53456    0.23240
  0   296     -2.50292    0.22646
  0   297     -2.36026    0.17447
  0   298     -2.03626    0.02074

  1   295     -2.61099    0.24148
  1   296     -2.55752    0.23580
  1   297     -2.45431    0.21386
  1   298     -2.38117    0.18502



Forces in eV/Ang:
  0 Cu    0.00207   -0.00437    0.03717
  1 Cu   -0.00473   -0.00210    0.05160
  2 Cu    0.00282   -0.00178    0.04054
  3 Cu    0.00045   -0.00157    0.03082
  4 Cu    0.01033   -0.01590   -0.05477
  5 Cu    0.00832    0.00944    0.03490
  6 Cu   -0.01209   -0.03205   -0.04391
  7 Cu    0.00217   -0.01957   -0.06163
  8 Cu    0.00662   -0.00149    0.00204
  9 Cu    0.00844   -0.00279   -0.00488
 10 Cu    0.01637    0.00191    0.00811
 11 Cu   -0.00100   -0.00187   -0.01068
 12 Cu   -0.00245    0.04166   -0.03499
 13 Cu    0.03806    0.01650    0.03173
 14 Cu    0.00056    0.00112   -0.00694
 15 Cu    0.01894    0.00067   -0.00131
 16 Cu   -0.00215    0.00313    0.04932
 17 Cu    0.00814   -0.00165    0.04065
 18 Cu    0.00640    0.00504    0.03384
 19 Cu   -0.01005    0.00018    0.04154
 20 Cu   -0.00523   -0.06174   -0.01386
 21 Cu    0.01384   -0.00830   -0.03829
 22 Cu   -0.01657    0.01090   -0.07074
 23 Cu    0.00488   -0.00215    0.00014
 24 Cu    0.00519    0.00009   -0.00303
 25 Cu    0.00259   -0.00140   -0.00163
 26 Cu    0.00536   -0.00124   -0.00389
 27 Cu    0.01044    0.00007   -0.00256
 28 Cu    0.01220   -0.00756   -0.00626
 29 Cu    0.00449    0.00552   -0.00565
 30 Cu   -0.00371    0.00116    0.04919
 31 Cu    0.00469   -0.00044    0.04227
 32 Cu    0.01462   -0.00049   -0.07735
 33 Cu    0.01566   -0.03187   -0.10175
 34 Cu    0.00539   -0.00210   -0.00024
 35 Cu    0.00623   -0.00301    0.00019
 36 Cu    0.01674    0.00553   -0.01212
 37 Cu    0.03664   -0.00084    0.01350
 38 Cu   -0.00161    0.00357    0.04330
 39 Cu    0.00352    0.00586    0.05117
 40 Cu   -0.00013   -0.01496   -0.07512
 41 Cu    0.01704   -0.02462   -0.07847
 42 Cu    0.01126   -0.00643   -0.03954
 43 Cu    0.00469    0.00176   -0.00491
 44 Cu    0.00682   -0.00076   -0.00216
 45 Cu    0.01663    0.00648   -0.00193
 46 Cu    0.00956    0.00649   -0.00243
 47 Cu    0.01085   -0.00020    0.00070
 48 H     0.05124    0.03869    0.08766
 49 H    -0.41700    0.07603   -0.24492
 50 H     0.05548    0.04764    0.03948
 51 H    -0.01249    0.02628    0.00293
 52 H    -0.00267    0.00376    0.00447
 53 H    -0.00265   -0.00031    0.01985
 54 H    -0.01069   -0.00381    0.00653
 55 H    -0.01567   -0.02299   -0.01198
 56 H    -0.00219   -0.01912    0.01078
 57 H     0.00566   -0.00162    0.00279
 58 H     0.00218   -0.00148    0.00284
 59 H    -0.00098   -0.00072    0.00709
 60 H    -0.00004   -0.00989   -0.00646
 61 H     0.00222   -0.00226    0.00489
 62 H     0.00303    0.00369    0.00442
 63 H    -0.02247    0.02312    0.01721
 64 H    -0.00134    0.00324    0.00073
 65 H     0.00104    0.00011    0.00208
 66 O     0.05114    0.03333    0.02893
 67 O    -0.00233    0.01560    0.00856
 68 O     0.00496   -0.01319    0.00421
 69 O    -0.00637    0.07008    0.00569
 70 O     0.00544    0.00060    0.00230
 71 O    -0.00746   -0.00449   -0.00683
 72 O     0.00347   -0.00417    0.00383
 73 O     0.00303   -0.00774    0.00699

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Cu    Cu    Cu|  
 |   H|    H       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     1.163703    1.464923   14.198869    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453396    3.678328   14.179673    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.760345    1.466610   14.202000    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029705    3.679798   14.197162    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.331279    4.381447   16.367610    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.060641    2.181750   16.357750    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736987    4.411693   16.260134    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.487367    2.173403   16.279809    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740680    5.913562   14.190503    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025169    8.130401   14.187378    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306171    5.886153   14.216254    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589005    8.137768   14.178767    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601434    6.627711   16.269935    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310365    8.826560   16.289319    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031821    6.616690   16.302754    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309508    1.452356   14.194549    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593891    3.684079   14.177421    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195682    4.415825   16.245833    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.636056    2.158867   16.308801    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167395    5.913690   14.183277    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457147    8.132751   14.175814    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.747927    8.855238   16.265609    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457168    6.637296   16.290429    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.174742    8.846931   16.251652    ( 0.0000,  0.0000,  0.0000)
  48 H      0.398831    1.860595   19.699677    ( 0.0000,  0.0000,  0.0000)
  49 H      6.680329    3.014829   17.355077    ( 0.0000,  0.0000,  0.0000)
  50 H      6.694143    2.553094   20.034910    ( 0.0000,  0.0000,  0.0000)
  51 H      3.008849    4.606310   19.658602    ( 0.0000,  0.0000,  0.0000)
  52 H      4.188801    4.458663   18.594416    ( 0.0000,  0.0000,  0.0000)
  53 H      0.744760    3.980775   19.666661    ( 0.0000,  0.0000,  0.0000)
  54 H      1.378967    4.913797   18.536582    ( 0.0000,  0.0000,  0.0000)
  55 H      4.771676    1.491491   20.285867    ( 0.0000,  0.0000,  0.0000)
  56 H      4.670625    3.068553   20.317671    ( 0.0000,  0.0000,  0.0000)
  57 H      0.370043    6.171503   19.673573    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356799    7.072512   18.574488    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095891    6.815363   20.119176    ( 0.0000,  0.0000,  0.0000)
  60 H      3.026318    9.000504   19.661533    ( 0.0000,  0.0000,  0.0000)
  61 H      4.198553    8.944117   18.581333    ( 0.0000,  0.0000,  0.0000)
  62 H      0.810984    8.463641   19.707268    ( 0.0000,  0.0000,  0.0000)
  63 H      1.365741    9.342650   18.536023    ( 0.0000,  0.0000,  0.0000)
  64 H      4.660940    5.881622   20.072740    ( 0.0000,  0.0000,  0.0000)
  65 H      4.597317    7.608700   20.077369    ( 0.0000,  0.0000,  0.0000)
  66 O      7.611081    2.718932   19.606675    ( 0.0000,  0.0000,  0.0000)
  67 O      4.027108    4.544978   19.581597    ( 0.0000,  0.0000,  0.0000)
  68 O      1.370388    0.384805   19.541513    ( 0.0000,  0.0000,  0.0000)
  69 O      5.202250    2.303176   20.672597    ( 0.0000,  0.0000,  0.0000)
  70 O      7.495381    7.018617   19.572350    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041177    8.896744   19.573856    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327838    4.853021   19.538682    ( 0.0000,  0.0000,  0.0000)
  73 O      5.099168    6.754694   20.457584    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:16:20  -4.90   +inf  -270.266371    2             
iter:   2  21:17:24  -5.75  -3.78  -270.266421    2             
iter:   3  21:18:28  -6.55  -3.89  -270.266086    2             
iter:   4  21:19:31  -6.00  -4.15  -270.266186    2             
iter:   5  21:20:35  -6.84  -4.27  -270.266119    2             
iter:   6  21:21:38  -6.97  -4.37  -270.266063    2             
iter:   7  21:22:42  -6.73  -4.66  -270.266035    2             
iter:   8  21:23:45  -8.04  -4.72  -270.266028    2             

Converged after 8 iterations.

Dipole moment: (40.060404, -2.964557, 0.061262) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.690101
Potential:     +456.383539
External:        +0.000000
XC:            -127.680161
Entropy (-ST):   -0.519178
Local:          +10.980284
--------------------------
Free energy:   -270.525617
Extrapolated:  -270.266028

Fermi level: -2.27559

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53358    0.23239
  0   296     -2.50201    0.22647
  0   297     -2.35941    0.17452
  0   298     -2.03516    0.02071

  1   295     -2.61009    0.24148
  1   296     -2.55657    0.23580
  1   297     -2.45326    0.21382
  1   298     -2.38014    0.18497



Forces in eV/Ang:
  0 Cu    0.00242   -0.00407    0.03461
  1 Cu   -0.00467   -0.00224    0.04911
  2 Cu    0.00248   -0.00157    0.03751
  3 Cu    0.00076   -0.00167    0.02833
  4 Cu    0.01055   -0.01593   -0.05628
  5 Cu    0.00837    0.00958    0.03403
  6 Cu   -0.01226   -0.03191   -0.04551
  7 Cu    0.00223   -0.01962   -0.06330
  8 Cu    0.00743   -0.00150    0.00187
  9 Cu    0.00706   -0.00308   -0.00649
 10 Cu    0.01496    0.00137    0.00676
 11 Cu   -0.00001   -0.00104   -0.01254
 12 Cu   -0.00079    0.03965   -0.03707
 13 Cu    0.03935    0.01551    0.02894
 14 Cu    0.00003    0.00221   -0.01134
 15 Cu    0.01772   -0.00153   -0.00662
 16 Cu   -0.00242    0.00283    0.04704
 17 Cu    0.00809   -0.00142    0.03799
 18 Cu    0.00641    0.00471    0.03097
 19 Cu   -0.00998    0.00028    0.03923
 20 Cu   -0.00556   -0.06172   -0.01442
 21 Cu    0.01420   -0.00823   -0.03930
 22 Cu   -0.01708    0.01099   -0.07117
 23 Cu    0.00527   -0.00132   -0.00177
 24 Cu    0.00514   -0.00064   -0.00584
 25 Cu    0.00324   -0.00185   -0.00288
 26 Cu    0.00574   -0.00158   -0.00529
 27 Cu    0.01094   -0.00013   -0.00796
 28 Cu    0.01336   -0.00733   -0.01015
 29 Cu    0.00481    0.00500   -0.00966
 30 Cu   -0.00373    0.00153    0.04653
 31 Cu    0.00433   -0.00070    0.03960
 32 Cu    0.01439   -0.00045   -0.07870
 33 Cu    0.01555   -0.03188   -0.10285
 34 Cu    0.00613   -0.00215   -0.00146
 35 Cu    0.00636   -0.00197   -0.00143
 36 Cu    0.01601    0.00636   -0.01789
 37 Cu    0.03678   -0.00126    0.01028
 38 Cu   -0.00134    0.00336    0.04051
 39 Cu    0.00351    0.00583    0.04806
 40 Cu   -0.00057   -0.01492   -0.07574
 41 Cu    0.01780   -0.02457   -0.07952
 42 Cu    0.01143   -0.00669   -0.04035
 43 Cu    0.00350    0.00189   -0.00581
 44 Cu    0.00633    0.00010   -0.00297
 45 Cu    0.01477    0.00696   -0.00682
 46 Cu    0.00850    0.00745   -0.00636
 47 Cu    0.01126    0.00032   -0.00546
 48 H     0.08102   -0.00650    0.09220
 49 H    -0.41623    0.07656   -0.24519
 50 H     0.07396    0.05122    0.03136
 51 H    -0.00903    0.02655    0.00115
 52 H    -0.00383    0.00423    0.00935
 53 H    -0.00177   -0.00600    0.01938
 54 H    -0.00961   -0.00388    0.00492
 55 H     0.00897    0.02409    0.00992
 56 H    -0.03201    0.02155   -0.00821
 57 H     0.00533    0.00037    0.00267
 58 H     0.00270   -0.00137    0.00254
 59 H     0.00122   -0.00136    0.00773
 60 H    -0.00894   -0.00826   -0.00677
 61 H     0.00232   -0.00124    0.00278
 62 H     0.00378    0.00442    0.00360
 63 H    -0.02290    0.02365    0.00766
 64 H    -0.00281   -0.00397   -0.00204
 65 H     0.00418   -0.00354    0.00595
 66 O    -0.00018    0.07519    0.03585
 67 O    -0.00897    0.01659    0.00214
 68 O     0.00887   -0.01659    0.02091
 69 O    -0.00102   -0.04248   -0.00232
 70 O     0.00560   -0.00370    0.00348
 71 O     0.00575   -0.00108    0.00241
 72 O     0.00394    0.00661    0.00912
 73 O    -0.00116    0.00697    0.00680

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Cu    Cu    Cu|  
 |   H|    H       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     1.163672    1.464927   14.198982    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453396    3.678313   14.179798    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.760293    1.466584   14.202089    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029639    3.679863   14.197185    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.331346    4.381384   16.367510    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.060366    2.181882   16.357746    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736831    4.411805   16.260276    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.487273    2.173448   16.279897    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740714    5.913583   14.190646    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025140    8.130473   14.187550    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306163    5.886250   14.216282    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588937    8.137826   14.178866    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601392    6.628001   16.269970    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310306    8.826658   16.289360    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031844    6.617036   16.302617    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309410    1.452356   14.194518    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593847    3.684131   14.177488    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195415    4.415824   16.245859    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.636019    2.159053   16.308458    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167366    5.913736   14.183393    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457178    8.132765   14.175921    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.747785    8.855421   16.265865    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457040    6.637541   16.290477    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.174701    8.847058   16.251516    ( 0.0000,  0.0000,  0.0000)
  48 H      0.402128    1.859179   19.697711    ( 0.0000,  0.0000,  0.0000)
  49 H      6.681621    3.015415   17.355534    ( 0.0000,  0.0000,  0.0000)
  50 H      6.697505    2.552886   20.034287    ( 0.0000,  0.0000,  0.0000)
  51 H      3.009620    4.604198   19.659286    ( 0.0000,  0.0000,  0.0000)
  52 H      4.189694    4.451700   18.595642    ( 0.0000,  0.0000,  0.0000)
  53 H      0.745412    3.981078   19.665569    ( 0.0000,  0.0000,  0.0000)
  54 H      1.380266    4.915567   18.536492    ( 0.0000,  0.0000,  0.0000)
  55 H      4.775796    1.489984   20.288297    ( 0.0000,  0.0000,  0.0000)
  56 H      4.672817    3.067186   20.319134    ( 0.0000,  0.0000,  0.0000)
  57 H      0.370168    6.171828   19.673990    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357110    7.072738   18.574699    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095713    6.814223   20.118481    ( 0.0000,  0.0000,  0.0000)
  60 H      3.027000    9.000437   19.662040    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199350    8.945055   18.581830    ( 0.0000,  0.0000,  0.0000)
  62 H      0.810973    8.464568   19.707571    ( 0.0000,  0.0000,  0.0000)
  63 H      1.367499    9.340250   18.534960    ( 0.0000,  0.0000,  0.0000)
  64 H      4.661110    5.879928   20.071589    ( 0.0000,  0.0000,  0.0000)
  65 H      4.597160    7.606828   20.076500    ( 0.0000,  0.0000,  0.0000)
  66 O      7.611797    2.721133   19.606635    ( 0.0000,  0.0000,  0.0000)
  67 O      4.027833    4.542132   19.582337    ( 0.0000,  0.0000,  0.0000)
  68 O      1.371143    0.383996   19.541059    ( 0.0000,  0.0000,  0.0000)
  69 O      5.206451    2.300451   20.673408    ( 0.0000,  0.0000,  0.0000)
  70 O      7.495411    7.018598   19.572729    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042130    8.896630   19.574289    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328923    4.853260   19.538613    ( 0.0000,  0.0000,  0.0000)
  73 O      5.098888    6.753328   20.457021    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:25:49  -4.72   +inf  -270.266474    3             
iter:   2  21:26:53  -5.46  -3.60  -270.265669    3             
iter:   3  21:27:56  -6.19  -3.74  -270.265231    2             
iter:   4  21:29:00  -5.71  -3.97  -270.265034    3             
iter:   5  21:30:03  -6.24  -4.08  -270.264996    2             
iter:   6  21:31:07  -6.53  -4.37  -270.264969    2             
iter:   7  21:32:10  -6.03  -4.44  -270.264989    2             
iter:   8  21:33:14  -7.71  -4.66  -270.264970    2             

Converged after 8 iterations.

Dipole moment: (40.047501, -3.020686, 0.058709) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -610.096682
Potential:     +456.734530
External:        +0.000000
XC:            -127.619891
Entropy (-ST):   -0.519134
Local:          +10.976639
--------------------------
Free energy:   -270.524537
Extrapolated:  -270.264970

Fermi level: -2.27699

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53470    0.23234
  0   296     -2.50352    0.22649
  0   297     -2.36074    0.17449
  0   298     -2.03663    0.02072

  1   295     -2.61144    0.24148
  1   296     -2.55786    0.23579
  1   297     -2.45492    0.21390
  1   298     -2.38150    0.18496



Forces in eV/Ang:
  0 Cu    0.00135   -0.00465    0.03648
  1 Cu   -0.00461   -0.00194    0.05080
  2 Cu    0.00356   -0.00179    0.04111
  3 Cu   -0.00016   -0.00175    0.03000
  4 Cu    0.00920   -0.01568   -0.05397
  5 Cu    0.00748    0.00856    0.03543
  6 Cu   -0.01136   -0.03227   -0.04393
  7 Cu    0.00214   -0.02026   -0.06049
  8 Cu    0.00669   -0.00166   -0.00195
  9 Cu    0.00845   -0.00162   -0.00634
 10 Cu    0.01771    0.00158    0.00749
 11 Cu   -0.00111   -0.00369   -0.00866
 12 Cu   -0.00581    0.04140   -0.03302
 13 Cu    0.04046    0.01654    0.03018
 14 Cu    0.00332    0.00337   -0.00677
 15 Cu    0.02240    0.00071   -0.00426
 16 Cu   -0.00151    0.00347    0.04813
 17 Cu    0.00802   -0.00228    0.04118
 18 Cu    0.00666    0.00550    0.03398
 19 Cu   -0.00999   -0.00016    0.04081
 20 Cu   -0.00496   -0.06110   -0.01432
 21 Cu    0.01314   -0.00772   -0.03949
 22 Cu   -0.01502    0.01112   -0.07182
 23 Cu    0.00299   -0.00198   -0.00016
 24 Cu    0.00382    0.00165   -0.00400
 25 Cu    0.00266   -0.00174   -0.00088
 26 Cu    0.00595   -0.00067   -0.00620
 27 Cu    0.01065   -0.00134   -0.00156
 28 Cu    0.01082   -0.00565   -0.00684
 29 Cu    0.00321    0.00313   -0.00293
 30 Cu   -0.00373    0.00080    0.04913
 31 Cu    0.00518    0.00001    0.04162
 32 Cu    0.01519   -0.00057   -0.07689
 33 Cu    0.01592   -0.03167   -0.10132
 34 Cu    0.00429   -0.00145    0.00109
 35 Cu    0.00616   -0.00380   -0.00234
 36 Cu    0.01885    0.00983   -0.01272
 37 Cu    0.03132   -0.00247    0.01443
 38 Cu   -0.00252    0.00380    0.04365
 39 Cu    0.00357    0.00599    0.05234
 40 Cu    0.00068   -0.01506   -0.07477
 41 Cu    0.01583   -0.02452   -0.07788
 42 Cu    0.01047   -0.00592   -0.03904
 43 Cu    0.00604    0.00183   -0.00625
 44 Cu    0.00730   -0.00073   -0.00425
 45 Cu    0.01869    0.00499   -0.00368
 46 Cu    0.01026    0.00471   -0.00239
 47 Cu    0.01007   -0.00254   -0.00040
 48 H     0.00369    0.13163    0.07664
 49 H    -0.41631    0.07647   -0.24502
 50 H     0.01306    0.04399    0.06209
 51 H    -0.01179    0.02536    0.00016
 52 H    -0.00372    0.00356    0.00749
 53 H    -0.00241   -0.00673    0.02154
 54 H    -0.00876   -0.00486    0.01148
 55 H    -0.01866   -0.02473   -0.01390
 56 H     0.00797   -0.03703    0.01966
 57 H     0.00863   -0.00374    0.00334
 58 H     0.00368   -0.00231    0.00765
 59 H     0.00010   -0.00073    0.01011
 60 H     0.00576   -0.00951   -0.00731
 61 H     0.00255   -0.00092    0.00361
 62 H    -0.01366   -0.02181    0.01021
 63 H    -0.02284    0.02319    0.02328
 64 H     0.00129    0.00109    0.00230
 65 H     0.00205    0.00323    0.00554
 66 O     0.16681   -0.07593    0.01622
 67 O    -0.00449    0.00120    0.00610
 68 O     0.01962    0.02637   -0.00295
 69 O    -0.02460    0.08528   -0.00096
 70 O    -0.00187    0.00168   -0.00619
 71 O    -0.01407   -0.00354   -0.00282
 72 O     0.00811    0.01162    0.00054
 73 O    -0.00018   -0.00924   -0.00021

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Cu    Cu    Cu|  
 |   H|    H       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     1.163673    1.464927   14.198947    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453408    3.678330   14.179791    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.760319    1.466583   14.202106    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029634    3.679847   14.197225    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.331345    4.381339   16.367595    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.060372    2.181883   16.357765    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736857    4.411820   16.260307    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.487310    2.173461   16.279905    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740700    5.913585   14.190667    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025127    8.130496   14.187564    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306156    5.886244   14.216306    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588935    8.137841   14.178856    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601386    6.627989   16.270014    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310291    8.826665   16.289371    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031840    6.617025   16.302662    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309387    1.452364   14.194528    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593838    3.684127   14.177483    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195420    4.415853   16.245885    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.636007    2.159041   16.308447    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167380    5.913746   14.183384    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457190    8.132768   14.175906    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.747806    8.855419   16.265891    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457045    6.637532   16.290505    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.174696    8.847038   16.251537    ( 0.0000,  0.0000,  0.0000)
  48 H      0.401709    1.860121   19.697614    ( 0.0000,  0.0000,  0.0000)
  49 H      6.681614    3.015270   17.355576    ( 0.0000,  0.0000,  0.0000)
  50 H      6.697110    2.552842   20.034479    ( 0.0000,  0.0000,  0.0000)
  51 H      3.009617    4.604180   19.659295    ( 0.0000,  0.0000,  0.0000)
  52 H      4.189723    4.451487   18.595691    ( 0.0000,  0.0000,  0.0000)
  53 H      0.745379    3.981084   19.665503    ( 0.0000,  0.0000,  0.0000)
  54 H      1.380318    4.915660   18.536525    ( 0.0000,  0.0000,  0.0000)
  55 H      4.775713    1.489641   20.288162    ( 0.0000,  0.0000,  0.0000)
  56 H      4.673116    3.066757   20.319331    ( 0.0000,  0.0000,  0.0000)
  57 H      0.370180    6.171836   19.674001    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357122    7.072741   18.574717    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095703    6.814218   20.118489    ( 0.0000,  0.0000,  0.0000)
  60 H      3.027078    9.000423   19.662013    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199357    8.945114   18.581871    ( 0.0000,  0.0000,  0.0000)
  62 H      0.810772    8.464397   19.707611    ( 0.0000,  0.0000,  0.0000)
  63 H      1.367458    9.340245   18.535053    ( 0.0000,  0.0000,  0.0000)
  64 H      4.661149    5.879897   20.071545    ( 0.0000,  0.0000,  0.0000)
  65 H      4.597145    7.606810   20.076513    ( 0.0000,  0.0000,  0.0000)
  66 O      7.612954    2.720132   19.606502    ( 0.0000,  0.0000,  0.0000)
  67 O      4.027878    4.541917   19.582388    ( 0.0000,  0.0000,  0.0000)
  68 O      1.371281    0.384260   19.540916    ( 0.0000,  0.0000,  0.0000)
  69 O      5.206389    2.301149   20.673372    ( 0.0000,  0.0000,  0.0000)
  70 O      7.495329    7.018633   19.572631    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042002    8.896634   19.574277    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329002    4.853340   19.538535    ( 0.0000,  0.0000,  0.0000)
  73 O      5.098870    6.753198   20.456957    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:37:31  -4.78   +inf  -270.267023    2             
iter:   2  21:38:35  -5.95  -3.99  -270.266045    2             
iter:   3  21:39:38  -6.24  -4.07  -270.265595    2             
iter:   4  21:40:42  -5.20  -4.30  -270.265319    2             
iter:   5  21:41:45  -6.32  -4.53  -270.265199    2             
iter:   6  21:42:49  -7.03  -4.74  -270.265198    2             
iter:   7  21:43:53  -6.89  -4.73  -270.265185    2             
iter:   8  21:44:56  -7.43  -5.08  -270.265192    2             

Converged after 8 iterations.

Dipole moment: (39.991362, -3.015109, 0.059963) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.976591
Potential:     +456.636022
External:        +0.000000
XC:            -127.642782
Entropy (-ST):   -0.519135
Local:          +10.977726
--------------------------
Free energy:   -270.524759
Extrapolated:  -270.265192

Fermi level: -2.27623

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53398    0.23235
  0   296     -2.50264    0.22647
  0   297     -2.35998    0.17448
  0   298     -2.03588    0.02073

  1   295     -2.61074    0.24149
  1   296     -2.55717    0.23580
  1   297     -2.45402    0.21386
  1   298     -2.38077    0.18497



Forces in eV/Ang:
  0 Cu    0.00191   -0.00450    0.03633
  1 Cu   -0.00495   -0.00229    0.05056
  2 Cu    0.00280   -0.00207    0.03892
  3 Cu    0.00057   -0.00169    0.02986
  4 Cu    0.01014   -0.01594   -0.05472
  5 Cu    0.00847    0.00931    0.03479
  6 Cu   -0.01243   -0.03189   -0.04432
  7 Cu    0.00161   -0.01986   -0.06208
  8 Cu    0.00786   -0.00129    0.00068
  9 Cu    0.00775   -0.00288   -0.00618
 10 Cu    0.01531    0.00182    0.00700
 11 Cu   -0.00035   -0.00121   -0.01106
 12 Cu   -0.00313    0.04155   -0.03358
 13 Cu    0.03779    0.01577    0.03017
 14 Cu    0.00171    0.00174   -0.00828
 15 Cu    0.01978   -0.00002   -0.00325
 16 Cu   -0.00220    0.00324    0.04839
 17 Cu    0.00868   -0.00138    0.03921
 18 Cu    0.00590    0.00521    0.03235
 19 Cu   -0.01034    0.00039    0.04064
 20 Cu   -0.00580   -0.06150   -0.01352
 21 Cu    0.01352   -0.00800   -0.03814
 22 Cu   -0.01656    0.01124   -0.07059
 23 Cu    0.00520   -0.00167   -0.00097
 24 Cu    0.00450   -0.00049   -0.00564
 25 Cu    0.00242   -0.00224   -0.00202
 26 Cu    0.00572   -0.00148   -0.00567
 27 Cu    0.00985   -0.00120   -0.00367
 28 Cu    0.01153   -0.00667   -0.00678
 29 Cu    0.00388    0.00371   -0.00582
 30 Cu   -0.00355    0.00114    0.04784
 31 Cu    0.00478   -0.00077    0.04092
 32 Cu    0.01475   -0.00065   -0.07796
 33 Cu    0.01604   -0.03179   -0.10200
 34 Cu    0.00542   -0.00157   -0.00038
 35 Cu    0.00585   -0.00217   -0.00189
 36 Cu    0.01751    0.00706   -0.01393
 37 Cu    0.03559   -0.00106    0.01231
 38 Cu   -0.00099    0.00380    0.04179
 39 Cu    0.00331    0.00592    0.04947
 40 Cu    0.00003   -0.01495   -0.07490
 41 Cu    0.01736   -0.02464   -0.07831
 42 Cu    0.01154   -0.00635   -0.03925
 43 Cu    0.00420    0.00170   -0.00598
 44 Cu    0.00686    0.00005   -0.00355
 45 Cu    0.01634    0.00643   -0.00343
 46 Cu    0.01021    0.00622   -0.00291
 47 Cu    0.01156   -0.00010    0.00011
 48 H     0.04685    0.05358    0.08802
 49 H    -0.41667    0.07734   -0.24575
 50 H     0.04623    0.04903    0.04419
 51 H    -0.00993    0.02708   -0.00201
 52 H    -0.00531    0.01317    0.00665
 53 H    -0.00092   -0.00632    0.02072
 54 H    -0.01027   -0.00645    0.00684
 55 H    -0.00853    0.00561   -0.00442
 56 H    -0.01929    0.00000    0.00101
 57 H     0.00799   -0.00212    0.00174
 58 H     0.00292   -0.00205    0.00261
 59 H     0.00034    0.00058    0.01012
 60 H    -0.00399   -0.00924   -0.00829
 61 H     0.00121   -0.00244    0.00123
 62 H     0.00000   -0.00613    0.00515
 63 H    -0.02521    0.02597    0.01645
 64 H     0.00059    0.00091    0.00205
 65 H     0.00296    0.00368    0.00644
 66 O     0.07487    0.00659    0.02531
 67 O    -0.00749   -0.00265    0.00382
 68 O     0.01441   -0.00781    0.00915
 69 O    -0.00188    0.01871    0.00081
 70 O     0.00193    0.00076    0.00022
 71 O    -0.00098   -0.00232    0.00058
 72 O     0.00220    0.00882    0.00631
 73 O     0.00040   -0.00324   -0.00077

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Cu    Cu    Cu|  
 |   H|    H       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     1.163690    1.464932   14.198903    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453427    3.678352   14.179780    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.760345    1.466585   14.202136    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029632    3.679843   14.197284    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.331378    4.381239   16.367775    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.060348    2.181873   16.357805    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736892    4.411833   16.260358    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.487357    2.173482   16.279933    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740696    5.913593   14.190703    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025105    8.130520   14.187576    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306137    5.886225   14.216344    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588925    8.137865   14.178841    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601362    6.627965   16.270085    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310268    8.826669   16.289398    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031839    6.617008   16.302726    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309350    1.452380   14.194533    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593814    3.684139   14.177477    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195413    4.415881   16.245927    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.636031    2.159032   16.308397    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167386    5.913766   14.183369    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457211    8.132785   14.175883    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.747821    8.855432   16.265952    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457053    6.637531   16.290560    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.174704    8.847023   16.251590    ( 0.0000,  0.0000,  0.0000)
  48 H      0.401325    1.861211   19.697536    ( 0.0000,  0.0000,  0.0000)
  49 H      6.681624    3.014960   17.355676    ( 0.0000,  0.0000,  0.0000)
  50 H      6.696657    2.552807   20.034673    ( 0.0000,  0.0000,  0.0000)
  51 H      3.009636    4.604163   19.659289    ( 0.0000,  0.0000,  0.0000)
  52 H      4.189766    4.451140   18.595786    ( 0.0000,  0.0000,  0.0000)
  53 H      0.745328    3.981105   19.665347    ( 0.0000,  0.0000,  0.0000)
  54 H      1.380414    4.915845   18.536539    ( 0.0000,  0.0000,  0.0000)
  55 H      4.775659    1.489269   20.287986    ( 0.0000,  0.0000,  0.0000)
  56 H      4.673435    3.066280   20.319530    ( 0.0000,  0.0000,  0.0000)
  57 H      0.370197    6.171875   19.674006    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357136    7.072751   18.574692    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095682    6.814225   20.118507    ( 0.0000,  0.0000,  0.0000)
  60 H      3.027131    9.000397   19.661941    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199357    8.945223   18.581931    ( 0.0000,  0.0000,  0.0000)
  62 H      0.810503    8.464217   19.707635    ( 0.0000,  0.0000,  0.0000)
  63 H      1.367340    9.340268   18.535172    ( 0.0000,  0.0000,  0.0000)
  64 H      4.661227    5.879826   20.071446    ( 0.0000,  0.0000,  0.0000)
  65 H      4.597124    7.606778   20.076553    ( 0.0000,  0.0000,  0.0000)
  66 O      7.614344    2.718965   19.606322    ( 0.0000,  0.0000,  0.0000)
  67 O      4.027940    4.541397   19.582473    ( 0.0000,  0.0000,  0.0000)
  68 O      1.371519    0.384412   19.540752    ( 0.0000,  0.0000,  0.0000)
  69 O      5.206536    2.301845   20.673313    ( 0.0000,  0.0000,  0.0000)
  70 O      7.495196    7.018698   19.572496    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041885    8.896660   19.574293    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329103    4.853480   19.538434    ( 0.0000,  0.0000,  0.0000)
  73 O      5.098836    6.752989   20.456810    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:46:52  -5.48   +inf  -270.265549    3             
iter:   2  21:47:56  -5.97  -3.92  -270.265208    2             
iter:   3  21:48:59  -6.71  -3.98  -270.265071    2             
iter:   4  21:50:03  -5.64  -4.41  -270.265077    3             
iter:   5  21:51:07  -6.69  -4.46  -270.264963    2             
iter:   6  21:52:10  -6.60  -4.68  -270.264960    2             
iter:   7  21:53:14  -7.15  -4.90  -270.264975    2             
iter:   8  21:54:18  -8.03  -5.00  -270.264971    2             

Converged after 8 iterations.

Dipole moment: (39.923778, -3.015249, 0.060442) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.898972
Potential:     +456.575690
External:        +0.000000
XC:            -127.659255
Entropy (-ST):   -0.519121
Local:          +10.977125
--------------------------
Free energy:   -270.524531
Extrapolated:  -270.264971

Fermi level: -2.27540

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53314    0.23235
  0   296     -2.50184    0.22647
  0   297     -2.35914    0.17448
  0   298     -2.03510    0.02074

  1   295     -2.60988    0.24148
  1   296     -2.55631    0.23579
  1   297     -2.45332    0.21390
  1   298     -2.37996    0.18498



Forces in eV/Ang:
  0 Cu    0.00209   -0.00447    0.03712
  1 Cu   -0.00489   -0.00230    0.05160
  2 Cu    0.00318   -0.00175    0.04096
  3 Cu    0.00069   -0.00184    0.03066
  4 Cu    0.01009   -0.01567   -0.05418
  5 Cu    0.00830    0.00888    0.03535
  6 Cu   -0.01224   -0.03178   -0.04370
  7 Cu    0.00195   -0.02030   -0.06138
  8 Cu    0.00703   -0.00144    0.00086
  9 Cu    0.00731   -0.00229   -0.00583
 10 Cu    0.01559    0.00178    0.00691
 11 Cu   -0.00045   -0.00159   -0.01109
 12 Cu   -0.00315    0.04175   -0.03261
 13 Cu    0.03843    0.01595    0.03166
 14 Cu    0.00109    0.00146   -0.00680
 15 Cu    0.01926    0.00068   -0.00262
 16 Cu   -0.00237    0.00328    0.04950
 17 Cu    0.00783   -0.00157    0.04140
 18 Cu    0.00673    0.00514    0.03430
 19 Cu   -0.01015    0.00026    0.04197
 20 Cu   -0.00564   -0.06162   -0.01331
 21 Cu    0.01357   -0.00770   -0.03807
 22 Cu   -0.01642    0.01142   -0.07023
 23 Cu    0.00440   -0.00178   -0.00151
 24 Cu    0.00469   -0.00035   -0.00571
 25 Cu    0.00292   -0.00184   -0.00221
 26 Cu    0.00598   -0.00150   -0.00558
 27 Cu    0.01073   -0.00120   -0.00278
 28 Cu    0.01229   -0.00620   -0.00618
 29 Cu    0.00403    0.00365   -0.00459
 30 Cu   -0.00410    0.00106    0.04950
 31 Cu    0.00460   -0.00057    0.04220
 32 Cu    0.01458   -0.00080   -0.07704
 33 Cu    0.01588   -0.03161   -0.10103
 34 Cu    0.00597   -0.00170   -0.00029
 35 Cu    0.00657   -0.00268   -0.00177
 36 Cu    0.01807    0.00691   -0.01261
 37 Cu    0.03563   -0.00144    0.01322
 38 Cu   -0.00170    0.00369    0.04387
 39 Cu    0.00392    0.00609    0.05201
 40 Cu    0.00009   -0.01505   -0.07418
 41 Cu    0.01712   -0.02481   -0.07765
 42 Cu    0.01141   -0.00602   -0.03853
 43 Cu    0.00444    0.00173   -0.00606
 44 Cu    0.00641   -0.00037   -0.00355
 45 Cu    0.01635    0.00614   -0.00261
 46 Cu    0.00942    0.00581   -0.00232
 47 Cu    0.01093   -0.00045    0.00041
 48 H     0.10118   -0.03990    0.09934
 49 H    -0.41705    0.07744   -0.24563
 50 H     0.09104    0.05358    0.02286
 51 H    -0.00720    0.02598   -0.00219
 52 H    -0.00525    0.01259    0.00558
 53 H     0.00429   -0.00580    0.01928
 54 H    -0.00997   -0.00616    0.00236
 55 H     0.00884    0.03660    0.01017
 56 H    -0.04284    0.03454   -0.01464
 57 H     0.00653    0.00051    0.00097
 58 H     0.00205   -0.00179   -0.00259
 59 H     0.00128   -0.00016    0.00893
 60 H    -0.01312   -0.00821   -0.00786
 61 H     0.00150   -0.00231    0.00001
 62 H     0.01295    0.01141    0.00129
 63 H    -0.02508    0.02710    0.00742
 64 H    -0.00104   -0.00297    0.00029
 65 H     0.00330    0.00146    0.00673
 66 O    -0.03413    0.10605    0.03838
 67 O    -0.01154   -0.00002    0.00338
 68 O     0.00393   -0.03336    0.02292
 69 O     0.00936   -0.05305    0.00001
 70 O     0.00530   -0.00272    0.00698
 71 O     0.00971   -0.00120    0.00248
 72 O    -0.00316    0.00536    0.01168
 73 O     0.00028    0.00367    0.00209

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Cu    Cu    Cu|  
 |   H|    H       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     1.163691    1.464932   14.198901    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453427    3.678355   14.179780    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.760346    1.466585   14.202139    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029633    3.679844   14.197288    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.331384    4.381228   16.367796    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.060344    2.181872   16.357813    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736893    4.411832   16.260365    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.487358    2.173485   16.279939    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740696    5.913593   14.190705    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025103    8.130521   14.187575    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306136    5.886223   14.216346    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588925    8.137867   14.178840    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601360    6.627963   16.270093    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310267    8.826669   16.289402    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031840    6.617006   16.302733    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309348    1.452381   14.194532    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593812    3.684141   14.177477    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195412    4.415882   16.245934    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.636037    2.159032   16.308392    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167386    5.913769   14.183367    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457212    8.132786   14.175881    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.747820    8.855434   16.265960    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457052    6.637531   16.290567    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.174704    8.847022   16.251597    ( 0.0000,  0.0000,  0.0000)
  48 H      0.401455    1.861033   19.697565    ( 0.0000,  0.0000,  0.0000)
  49 H      6.681626    3.014928   17.355687    ( 0.0000,  0.0000,  0.0000)
  50 H      6.696746    2.552818   20.034626    ( 0.0000,  0.0000,  0.0000)
  51 H      3.009647    4.604161   19.659285    ( 0.0000,  0.0000,  0.0000)
  52 H      4.189770    4.451111   18.595793    ( 0.0000,  0.0000,  0.0000)
  53 H      0.745336    3.981108   19.665325    ( 0.0000,  0.0000,  0.0000)
  54 H      1.380424    4.915864   18.536526    ( 0.0000,  0.0000,  0.0000)
  55 H      4.775706    1.489332   20.288010    ( 0.0000,  0.0000,  0.0000)
  56 H      4.673387    3.066346   20.319496    ( 0.0000,  0.0000,  0.0000)
  57 H      0.370195    6.171887   19.674003    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357135    7.072753   18.574672    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095682    6.814225   20.118506    ( 0.0000,  0.0000,  0.0000)
  60 H      3.027105    9.000397   19.661933    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199357    8.945234   18.581931    ( 0.0000,  0.0000,  0.0000)
  62 H      0.810518    8.464254   19.707624    ( 0.0000,  0.0000,  0.0000)
  63 H      1.367325    9.340276   18.535157    ( 0.0000,  0.0000,  0.0000)
  64 H      4.661231    5.879809   20.071431    ( 0.0000,  0.0000,  0.0000)
  65 H      4.597123    7.606770   20.076560    ( 0.0000,  0.0000,  0.0000)
  66 O      7.614149    2.719154   19.606341    ( 0.0000,  0.0000,  0.0000)
  67 O      4.027935    4.541340   19.582479    ( 0.0000,  0.0000,  0.0000)
  68 O      1.371516    0.384335   19.540779    ( 0.0000,  0.0000,  0.0000)
  69 O      5.206602    2.301685   20.673306    ( 0.0000,  0.0000,  0.0000)
  70 O      7.495193    7.018695   19.572504    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041911    8.896667   19.574303    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329096    4.853484   19.538442    ( 0.0000,  0.0000,  0.0000)
  73 O      5.098832    6.752988   20.456800    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:56:07  -5.56   +inf  -270.265541    2             
iter:   2  21:57:11  -5.79  -3.88  -270.265480    2             
iter:   3  21:58:15  -6.53  -4.01  -270.265059    2             
iter:   4  21:59:18  -6.54  -4.68  -270.265022    2             
iter:   5  22:00:22  -6.92  -5.00  -270.265028    2             
iter:   6  22:01:26  -7.99  -5.18  -270.265027    2             

Converged after 6 iterations.

Dipole moment: (39.933577, -3.017981, 0.060702) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.931740
Potential:     +456.606539
External:        +0.000000
XC:            -127.652701
Entropy (-ST):   -0.519135
Local:          +10.972441
--------------------------
Free energy:   -270.524595
Extrapolated:  -270.265027

Fermi level: -2.27557

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53332    0.23235
  0   296     -2.50201    0.22647
  0   297     -2.35932    0.17448
  0   298     -2.03523    0.02073

  1   295     -2.61007    0.24148
  1   296     -2.55649    0.23579
  1   297     -2.45342    0.21388
  1   298     -2.38008    0.18496



Forces in eV/Ang:
  0 Cu    0.00209   -0.00424    0.03600
  1 Cu   -0.00480   -0.00220    0.05046
  2 Cu    0.00303   -0.00155    0.03977
  3 Cu    0.00060   -0.00176    0.02957
  4 Cu    0.01005   -0.01574   -0.05478
  5 Cu    0.00816    0.00922    0.03474
  6 Cu   -0.01211   -0.03183   -0.04433
  7 Cu    0.00204   -0.01996   -0.06203
  8 Cu    0.00701   -0.00122    0.00032
  9 Cu    0.00727   -0.00240   -0.00612
 10 Cu    0.01563    0.00198    0.00669
 11 Cu   -0.00030   -0.00170   -0.01114
 12 Cu   -0.00330    0.04199   -0.03319
 13 Cu    0.03859    0.01611    0.03144
 14 Cu    0.00133    0.00165   -0.00719
 15 Cu    0.01913    0.00071   -0.00185
 16 Cu   -0.00228    0.00305    0.04837
 17 Cu    0.00790   -0.00165    0.04021
 18 Cu    0.00664    0.00491    0.03309
 19 Cu   -0.01005    0.00019    0.04077
 20 Cu   -0.00551   -0.06156   -0.01390
 21 Cu    0.01369   -0.00799   -0.03866
 22 Cu   -0.01642    0.01114   -0.07084
 23 Cu    0.00450   -0.00192   -0.00142
 24 Cu    0.00476   -0.00025   -0.00565
 25 Cu    0.00298   -0.00207   -0.00211
 26 Cu    0.00593   -0.00145   -0.00580
 27 Cu    0.01053   -0.00145   -0.00280
 28 Cu    0.01226   -0.00636   -0.00623
 29 Cu    0.00417    0.00345   -0.00487
 30 Cu   -0.00395    0.00128    0.04830
 31 Cu    0.00461   -0.00051    0.04109
 32 Cu    0.01462   -0.00050   -0.07773
 33 Cu    0.01579   -0.03166   -0.10172
 34 Cu    0.00597   -0.00146   -0.00048
 35 Cu    0.00642   -0.00271   -0.00198
 36 Cu    0.01795    0.00718   -0.01251
 37 Cu    0.03573   -0.00153    0.01456
 38 Cu   -0.00171    0.00346    0.04267
 39 Cu    0.00376    0.00598    0.05075
 40 Cu   -0.00006   -0.01497   -0.07482
 41 Cu    0.01714   -0.02474   -0.07831
 42 Cu    0.01127   -0.00631   -0.03917
 43 Cu    0.00428    0.00157   -0.00610
 44 Cu    0.00638   -0.00027   -0.00363
 45 Cu    0.01645    0.00590   -0.00280
 46 Cu    0.00947    0.00564   -0.00247
 47 Cu    0.01083   -0.00045    0.00043
 48 H     0.09218   -0.02622    0.09821
 49 H    -0.41688    0.07744   -0.24551
 50 H     0.08455    0.05309    0.02583
 51 H    -0.00786    0.02559   -0.00180
 52 H    -0.00526    0.01281    0.00536
 53 H     0.00450   -0.00571    0.01964
 54 H    -0.01016   -0.00668    0.00326
 55 H     0.00636    0.03111    0.00825
 56 H    -0.03829    0.02764   -0.01162
 57 H     0.00648    0.00022    0.00126
 58 H     0.00203   -0.00195   -0.00154
 59 H     0.00148   -0.00015    0.00894
 60 H    -0.01147   -0.00812   -0.00769
 61 H     0.00161   -0.00241    0.00030
 62 H     0.01079    0.00849    0.00250
 63 H    -0.02509    0.02738    0.00844
 64 H    -0.00087   -0.00260    0.00077
 65 H     0.00320    0.00181    0.00670
 66 O    -0.03144    0.10252    0.03962
 67 O    -0.01079   -0.00193    0.00542
 68 O     0.00158   -0.02649    0.02345
 69 O     0.00452   -0.05004    0.00134
 70 O     0.00456   -0.00352    0.00680
 71 O     0.00756   -0.00203    0.00168
 72 O    -0.00195    0.00418    0.01192
 73 O     0.00044    0.00336    0.00229

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Cu    Cu    Cu|  
 |   H|    H       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     1.163693    1.464934   14.198896    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453428    3.678360   14.179778    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.760348    1.466587   14.202143    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029634    3.679846   14.197296    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.331396    4.381208   16.367838    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.060337    2.181870   16.357828    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736896    4.411830   16.260379    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.487361    2.173492   16.279952    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740695    5.913595   14.190709    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025101    8.130523   14.187574    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306134    5.886220   14.216352    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588923    8.137871   14.178837    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601357    6.627957   16.270108    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310267    8.826670   16.289410    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031842    6.617003   16.302746    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309345    1.452384   14.194530    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593810    3.684144   14.177476    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195410    4.415882   16.245947    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.636051    2.159031   16.308384    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167384    5.913772   14.183363    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457213    8.132790   14.175876    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.747819    8.855438   16.265977    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457050    6.637531   16.290580    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.174706    8.847022   16.251611    ( 0.0000,  0.0000,  0.0000)
  48 H      0.401692    1.860713   19.697621    ( 0.0000,  0.0000,  0.0000)
  49 H      6.681629    3.014862   17.355709    ( 0.0000,  0.0000,  0.0000)
  50 H      6.696909    2.552841   20.034541    ( 0.0000,  0.0000,  0.0000)
  51 H      3.009666    4.604155   19.659280    ( 0.0000,  0.0000,  0.0000)
  52 H      4.189777    4.451054   18.595806    ( 0.0000,  0.0000,  0.0000)
  53 H      0.745354    3.981116   19.665284    ( 0.0000,  0.0000,  0.0000)
  54 H      1.380444    4.915902   18.536501    ( 0.0000,  0.0000,  0.0000)
  55 H      4.775791    1.489445   20.288054    ( 0.0000,  0.0000,  0.0000)
  56 H      4.673304    3.066461   20.319436    ( 0.0000,  0.0000,  0.0000)
  57 H      0.370190    6.171910   19.673997    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357133    7.072756   18.574634    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095684    6.814225   20.118505    ( 0.0000,  0.0000,  0.0000)
  60 H      3.027058    9.000397   19.661918    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199355    8.945256   18.581934    ( 0.0000,  0.0000,  0.0000)
  62 H      0.810542    8.464319   19.707605    ( 0.0000,  0.0000,  0.0000)
  63 H      1.367295    9.340294   18.535130    ( 0.0000,  0.0000,  0.0000)
  64 H      4.661240    5.879776   20.071402    ( 0.0000,  0.0000,  0.0000)
  65 H      4.597122    7.606755   20.076572    ( 0.0000,  0.0000,  0.0000)
  66 O      7.613766    2.719522   19.606384    ( 0.0000,  0.0000,  0.0000)
  67 O      4.027925    4.541222   19.582497    ( 0.0000,  0.0000,  0.0000)
  68 O      1.371503    0.384198   19.540833    ( 0.0000,  0.0000,  0.0000)
  69 O      5.206722    2.301372   20.673296    ( 0.0000,  0.0000,  0.0000)
  70 O      7.495186    7.018689   19.572519    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041956    8.896679   19.574320    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329084    4.853490   19.538458    ( 0.0000,  0.0000,  0.0000)
  73 O      5.098825    6.752986   20.456781    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:03:23  -5.86   +inf  -270.265235    2             
iter:   2  22:04:26  -7.22  -4.54  -270.265142    2             
iter:   3  22:05:30  -7.14  -4.61  -270.265123    2             
iter:   4  22:06:34  -6.33  -4.80  -270.265109    2             
iter:   5  22:07:37  -7.65  -4.99  -270.265113    2             

Converged after 5 iterations.

Dipole moment: (39.952449, -3.022990, 0.060174) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.960058
Potential:     +456.628931
External:        +0.000000
XC:            -127.645503
Entropy (-ST):   -0.519118
Local:          +10.971076
--------------------------
Free energy:   -270.524672
Extrapolated:  -270.265113

Fermi level: -2.27559

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53335    0.23235
  0   296     -2.50204    0.22647
  0   297     -2.35935    0.17449
  0   298     -2.03529    0.02074

  1   295     -2.61007    0.24148
  1   296     -2.55651    0.23579
  1   297     -2.45352    0.21390
  1   298     -2.38016    0.18498



Forces in eV/Ang:
  0 Cu    0.00204   -0.00422    0.03719
  1 Cu   -0.00472   -0.00220    0.05170
  2 Cu    0.00286   -0.00161    0.04072
  3 Cu    0.00047   -0.00170    0.03080
  4 Cu    0.01013   -0.01579   -0.05385
  5 Cu    0.00814    0.00929    0.03555
  6 Cu   -0.01210   -0.03180   -0.04338
  7 Cu    0.00210   -0.01991   -0.06112
  8 Cu    0.00710   -0.00127    0.00059
  9 Cu    0.00724   -0.00250   -0.00590
 10 Cu    0.01546    0.00194    0.00680
 11 Cu   -0.00016   -0.00147   -0.01115
 12 Cu   -0.00321    0.04232   -0.03367
 13 Cu    0.03850    0.01601    0.03125
 14 Cu    0.00128    0.00162   -0.00744
 15 Cu    0.01874    0.00050   -0.00174
 16 Cu   -0.00214    0.00303    0.04960
 17 Cu    0.00811   -0.00158    0.04115
 18 Cu    0.00645    0.00492    0.03411
 19 Cu   -0.01001    0.00022    0.04193
 20 Cu   -0.00544   -0.06157   -0.01288
 21 Cu    0.01381   -0.00806   -0.03749
 22 Cu   -0.01651    0.01112   -0.06978
 23 Cu    0.00474   -0.00192   -0.00123
 24 Cu    0.00490   -0.00045   -0.00547
 25 Cu    0.00298   -0.00204   -0.00207
 26 Cu    0.00583   -0.00161   -0.00551
 27 Cu    0.01044   -0.00138   -0.00325
 28 Cu    0.01244   -0.00640   -0.00635
 29 Cu    0.00421    0.00348   -0.00524
 30 Cu   -0.00371    0.00133    0.04936
 31 Cu    0.00467   -0.00058    0.04224
 32 Cu    0.01459   -0.00051   -0.07689
 33 Cu    0.01569   -0.03166   -0.10089
 34 Cu    0.00606   -0.00150   -0.00045
 35 Cu    0.00633   -0.00255   -0.00177
 36 Cu    0.01785    0.00690   -0.01261
 37 Cu    0.03609   -0.00165    0.01448
 38 Cu   -0.00166    0.00350    0.04362
 39 Cu    0.00353    0.00595    0.05156
 40 Cu   -0.00019   -0.01496   -0.07394
 41 Cu    0.01720   -0.02476   -0.07731
 42 Cu    0.01125   -0.00637   -0.03832
 43 Cu    0.00407    0.00154   -0.00586
 44 Cu    0.00635   -0.00025   -0.00335
 45 Cu    0.01620    0.00598   -0.00283
 46 Cu    0.00954    0.00576   -0.00268
 47 Cu    0.01091   -0.00017    0.00036
 48 H     0.07446    0.00348    0.09501
 49 H    -0.41683    0.07746   -0.24541
 50 H     0.07127    0.05182    0.03198
 51 H    -0.00887    0.02538   -0.00163
 52 H    -0.00517    0.01242    0.00530
 53 H     0.00318   -0.00542    0.02011
 54 H    -0.01026   -0.00668    0.00488
 55 H     0.00100    0.01974    0.00336
 56 H    -0.02859    0.01388   -0.00540
 57 H     0.00666   -0.00033    0.00145
 58 H     0.00223   -0.00209    0.00029
 59 H     0.00159   -0.00015    0.00888
 60 H    -0.00797   -0.00860   -0.00768
 61 H     0.00178   -0.00241    0.00084
 62 H     0.00664    0.00245    0.00391
 63 H    -0.02510    0.02690    0.01106
 64 H    -0.00037   -0.00167    0.00126
 65 H     0.00289    0.00247    0.00636
 66 O    -0.00457    0.07847    0.03637
 67 O    -0.00984   -0.00293    0.00554
 68 O     0.00352   -0.01865    0.01993
 69 O    -0.00066   -0.02899    0.00112
 70 O     0.00409   -0.00304    0.00512
 71 O     0.00398   -0.00246    0.00043
 72 O    -0.00061    0.00478    0.01001
 73 O     0.00020    0.00187    0.00220

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       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Cu    Cu    Cu|  
 |   H|    H       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     1.163696    1.464937   14.198888    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453428    3.678367   14.179776    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.760351    1.466589   14.202150    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029636    3.679849   14.197308    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.331414    4.381178   16.367899    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.060326    2.181866   16.357850    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736900    4.411829   16.260399    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.487363    2.173502   16.279973    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740696    5.913597   14.190716    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025098    8.130525   14.187573    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306131    5.886213   14.216360    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588921    8.137877   14.178834    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601352    6.627948   16.270130    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310267    8.826670   16.289423    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031846    6.616998   16.302764    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309340    1.452389   14.194527    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593805    3.684150   14.177475    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195407    4.415883   16.245968    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.636074    2.159028   16.308374    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167381    5.913778   14.183358    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457215    8.132795   14.175871    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.747817    8.855443   16.266003    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457047    6.637531   16.290599    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.174708    8.847022   16.251633    ( 0.0000,  0.0000,  0.0000)
  48 H      0.401990    1.860330   19.697696    ( 0.0000,  0.0000,  0.0000)
  49 H      6.681635    3.014761   17.355744    ( 0.0000,  0.0000,  0.0000)
  50 H      6.697110    2.552871   20.034432    ( 0.0000,  0.0000,  0.0000)
  51 H      3.009692    4.604146   19.659272    ( 0.0000,  0.0000,  0.0000)
  52 H      4.189787    4.450965   18.595826    ( 0.0000,  0.0000,  0.0000)
  53 H      0.745378    3.981130   19.665221    ( 0.0000,  0.0000,  0.0000)
  54 H      1.380474    4.915960   18.536469    ( 0.0000,  0.0000,  0.0000)
  55 H      4.775904    1.489575   20.288103    ( 0.0000,  0.0000,  0.0000)
  56 H      4.673212    3.066586   20.319367    ( 0.0000,  0.0000,  0.0000)
  57 H      0.370184    6.171943   19.673990    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357130    7.072761   18.574584    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095686    6.814226   20.118503    ( 0.0000,  0.0000,  0.0000)
  60 H      3.027000    9.000395   19.661895    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199354    8.945289   18.581941    ( 0.0000,  0.0000,  0.0000)
  62 H      0.810562    8.464398   19.707581    ( 0.0000,  0.0000,  0.0000)
  63 H      1.367247    9.340319   18.535098    ( 0.0000,  0.0000,  0.0000)
  64 H      4.661255    5.879729   20.071359    ( 0.0000,  0.0000,  0.0000)
  65 H      4.597119    7.606735   20.076590    ( 0.0000,  0.0000,  0.0000)
  66 O      7.613262    2.720011   19.606441    ( 0.0000,  0.0000,  0.0000)
  67 O      4.027915    4.541035   19.582527    ( 0.0000,  0.0000,  0.0000)
  68 O      1.371486    0.384021   19.540908    ( 0.0000,  0.0000,  0.0000)
  69 O      5.206886    2.300960   20.673280    ( 0.0000,  0.0000,  0.0000)
  70 O      7.495171    7.018680   19.572536    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042012    8.896695   19.574342    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329073    4.853500   19.538477    ( 0.0000,  0.0000,  0.0000)
  73 O      5.098814    6.752978   20.456751    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:10:38  -5.73   +inf  -270.265623    2             
iter:   2  22:11:42  -5.66  -3.81  -270.265639    2             
iter:   3  22:12:45  -6.49  -3.92  -270.265109    2             
iter:   4  22:13:49  -6.69  -4.66  -270.265118    2             
iter:   5  22:14:53  -6.81  -4.92  -270.265153    2             
iter:   6  22:15:56  -7.91  -4.73  -270.265129    2             

Converged after 6 iterations.

Dipole moment: (39.977666, -3.029267, 0.059661) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -610.045032
Potential:     +456.699816
External:        +0.000000
XC:            -127.631683
Entropy (-ST):   -0.519118
Local:          +10.971330
--------------------------
Free energy:   -270.524688
Extrapolated:  -270.265129

Fermi level: -2.27633

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53407    0.23235
  0   296     -2.50278    0.22647
  0   297     -2.36008    0.17448
  0   298     -2.03601    0.02073

  1   295     -2.61083    0.24148
  1   296     -2.55724    0.23579
  1   297     -2.45419    0.21388
  1   298     -2.38085    0.18496



Forces in eV/Ang:
  0 Cu    0.00201   -0.00420    0.03609
  1 Cu   -0.00477   -0.00217    0.05068
  2 Cu    0.00299   -0.00154    0.03996
  3 Cu    0.00048   -0.00177    0.02963
  4 Cu    0.01006   -0.01567   -0.05449
  5 Cu    0.00810    0.00922    0.03494
  6 Cu   -0.01209   -0.03173   -0.04398
  7 Cu    0.00215   -0.01999   -0.06168
  8 Cu    0.00699   -0.00130    0.00058
  9 Cu    0.00718   -0.00243   -0.00597
 10 Cu    0.01549    0.00193    0.00671
 11 Cu   -0.00028   -0.00156   -0.01137
 12 Cu   -0.00329    0.04232   -0.03286
 13 Cu    0.03869    0.01610    0.03229
 14 Cu    0.00114    0.00152   -0.00614
 15 Cu    0.01834    0.00053   -0.00014
 16 Cu   -0.00217    0.00302    0.04865
 17 Cu    0.00794   -0.00162    0.04048
 18 Cu    0.00661    0.00486    0.03338
 19 Cu   -0.00999    0.00019    0.04104
 20 Cu   -0.00542   -0.06164   -0.01359
 21 Cu    0.01379   -0.00798   -0.03823
 22 Cu   -0.01650    0.01118   -0.07058
 23 Cu    0.00462   -0.00194   -0.00158
 24 Cu    0.00482   -0.00037   -0.00560
 25 Cu    0.00302   -0.00193   -0.00221
 26 Cu    0.00593   -0.00156   -0.00569
 27 Cu    0.01062   -0.00126   -0.00208
 28 Cu    0.01281   -0.00620   -0.00546
 29 Cu    0.00424    0.00339   -0.00439
 30 Cu   -0.00382    0.00130    0.04849
 31 Cu    0.00470   -0.00054    0.04125
 32 Cu    0.01458   -0.00054   -0.07758
 33 Cu    0.01576   -0.03160   -0.10146
 34 Cu    0.00616   -0.00153   -0.00057
 35 Cu    0.00653   -0.00272   -0.00191
 36 Cu    0.01806    0.00666   -0.01112
 37 Cu    0.03645   -0.00197    0.01618
 38 Cu   -0.00179    0.00345    0.04285
 39 Cu    0.00365    0.00598    0.05100
 40 Cu   -0.00018   -0.01499   -0.07465
 41 Cu    0.01715   -0.02481   -0.07790
 42 Cu    0.01124   -0.00631   -0.03898
 43 Cu    0.00412    0.00155   -0.00606
 44 Cu    0.00633   -0.00026   -0.00346
 45 Cu    0.01597    0.00595   -0.00189
 46 Cu    0.00936    0.00575   -0.00178
 47 Cu    0.01080    0.00019    0.00197
 48 H     0.05167    0.04278    0.09042
 49 H    -0.41676    0.07735   -0.24512
 50 H     0.05444    0.04941    0.04032
 51 H    -0.01024    0.02496   -0.00125
 52 H    -0.00516    0.01205    0.00550
 53 H     0.00155   -0.00562    0.02093
 54 H    -0.01033   -0.00687    0.00719
 55 H    -0.00647    0.00550   -0.00299
 56 H    -0.01608   -0.00350    0.00309
 57 H     0.00695   -0.00121    0.00175
 58 H     0.00248   -0.00227    0.00280
 59 H     0.00172   -0.00021    0.00886
 60 H    -0.00328   -0.00912   -0.00754
 61 H     0.00186   -0.00250    0.00167
 62 H     0.00119   -0.00519    0.00569
 63 H    -0.02507    0.02674    0.01471
 64 H     0.00017   -0.00066    0.00204
 65 H     0.00234    0.00337    0.00586
 66 O     0.04708    0.03357    0.02959
 67 O    -0.00827   -0.00280    0.00544
 68 O     0.00798   -0.00526    0.01232
 69 O    -0.00931    0.00999    0.00087
 70 O     0.00285   -0.00172    0.00178
 71 O    -0.00232   -0.00300   -0.00090
 72 O     0.00171    0.00581    0.00667
 73 O     0.00006   -0.00079    0.00239

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Cu    Cu    Cu|  
 |   H|    H       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     1.163700    1.464941   14.198876    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453429    3.678377   14.179772    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.760356    1.466592   14.202160    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029639    3.679854   14.197325    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.331440    4.381136   16.367990    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.060310    2.181861   16.357885    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736905    4.411826   16.260431    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.487364    2.173515   16.280012    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740697    5.913600   14.190725    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025094    8.130529   14.187571    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306127    5.886205   14.216372    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588917    8.137884   14.178828    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601344    6.627936   16.270166    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310269    8.826672   16.289444    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031851    6.616989   16.302793    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309334    1.452397   14.194522    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593798    3.684157   14.177474    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195403    4.415883   16.246004    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.636110    2.159023   16.308368    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167376    5.913786   14.183351    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457218    8.132803   14.175863    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.747813    8.855451   16.266043    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457043    6.637532   16.290630    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.174711    8.847025   16.251670    ( 0.0000,  0.0000,  0.0000)
  48 H      0.402276    1.860021   19.697777    ( 0.0000,  0.0000,  0.0000)
  49 H      6.681646    3.014615   17.355797    ( 0.0000,  0.0000,  0.0000)
  50 H      6.697293    2.552901   20.034326    ( 0.0000,  0.0000,  0.0000)
  51 H      3.009721    4.604130   19.659264    ( 0.0000,  0.0000,  0.0000)
  52 H      4.189803    4.450835   18.595855    ( 0.0000,  0.0000,  0.0000)
  53 H      0.745403    3.981149   19.665136    ( 0.0000,  0.0000,  0.0000)
  54 H      1.380516    4.916043   18.536437    ( 0.0000,  0.0000,  0.0000)
  55 H      4.776020    1.489673   20.288133    ( 0.0000,  0.0000,  0.0000)
  56 H      4.673160    3.066655   20.319320    ( 0.0000,  0.0000,  0.0000)
  57 H      0.370176    6.171986   19.673981    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357127    7.072766   18.574526    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095690    6.814227   20.118500    ( 0.0000,  0.0000,  0.0000)
  60 H      3.026944    9.000390   19.661861    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199354    8.945335   18.581955    ( 0.0000,  0.0000,  0.0000)
  62 H      0.810559    8.464464   19.707558    ( 0.0000,  0.0000,  0.0000)
  63 H      1.367179    9.340355   18.535073    ( 0.0000,  0.0000,  0.0000)
  64 H      4.661280    5.879668   20.071303    ( 0.0000,  0.0000,  0.0000)
  65 H      4.597111    7.606711   20.076614    ( 0.0000,  0.0000,  0.0000)
  66 O      7.612811    2.720474   19.606489    ( 0.0000,  0.0000,  0.0000)
  67 O      4.027910    4.540758   19.582573    ( 0.0000,  0.0000,  0.0000)
  68 O      1.371482    0.383845   19.540976    ( 0.0000,  0.0000,  0.0000)
  69 O      5.207070    2.300578   20.673258    ( 0.0000,  0.0000,  0.0000)
  70 O      7.495144    7.018672   19.572543    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042057    8.896715   19.574364    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329071    4.853518   19.538487    ( 0.0000,  0.0000,  0.0000)
  73 O      5.098797    6.752952   20.456708    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:17:44  -5.54   +inf  -270.265242    3             
iter:   2  22:18:47  -6.74  -4.22  -270.265149    2             
iter:   3  22:19:51  -6.76  -4.49  -270.265051    2             
iter:   4  22:20:54  -5.82  -4.43  -270.265109    2             
iter:   5  22:21:58  -6.93  -4.70  -270.265039    2             
iter:   6  22:23:02  -7.34  -4.97  -270.265043    2             
iter:   7  22:24:05  -8.01  -5.08  -270.265037    2             

Converged after 7 iterations.

Dipole moment: (39.999786, -3.036370, 0.059519) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.987708
Potential:     +456.642489
External:        +0.000000
XC:            -127.632667
Entropy (-ST):   -0.519129
Local:          +10.972414
--------------------------
Free energy:   -270.524601
Extrapolated:  -270.265037

Fermi level: -2.27632

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53410    0.23235
  0   296     -2.50279    0.22648
  0   297     -2.36009    0.17450
  0   298     -2.03598    0.02073

  1   295     -2.61081    0.24148
  1   296     -2.55727    0.23580
  1   297     -2.45421    0.21389
  1   298     -2.38086    0.18498



Forces in eV/Ang:
  0 Cu    0.00212   -0.00434    0.03685
  1 Cu   -0.00472   -0.00221    0.05126
  2 Cu    0.00271   -0.00178    0.03991
  3 Cu    0.00053   -0.00163    0.03045
  4 Cu    0.01025   -0.01590   -0.05413
  5 Cu    0.00834    0.00941    0.03517
  6 Cu   -0.01226   -0.03181   -0.04375
  7 Cu    0.00191   -0.01979   -0.06158
  8 Cu    0.00734   -0.00127    0.00087
  9 Cu    0.00727   -0.00263   -0.00574
 10 Cu    0.01519    0.00198    0.00674
 11 Cu   -0.00016   -0.00131   -0.01121
 12 Cu   -0.00318    0.04212   -0.03439
 13 Cu    0.03879    0.01597    0.03079
 14 Cu    0.00125    0.00179   -0.00803
 15 Cu    0.01833    0.00010   -0.00146
 16 Cu   -0.00222    0.00304    0.04903
 17 Cu    0.00830   -0.00151    0.04025
 18 Cu    0.00628    0.00501    0.03328
 19 Cu   -0.01011    0.00026    0.04129
 20 Cu   -0.00558   -0.06155   -0.01305
 21 Cu    0.01373   -0.00815   -0.03760
 22 Cu   -0.01659    0.01111   -0.07000
 23 Cu    0.00477   -0.00181   -0.00110
 24 Cu    0.00494   -0.00062   -0.00537
 25 Cu    0.00296   -0.00205   -0.00198
 26 Cu    0.00590   -0.00170   -0.00517
 27 Cu    0.01043   -0.00120   -0.00425
 28 Cu    0.01253   -0.00644   -0.00673
 29 Cu    0.00401    0.00345   -0.00599
 30 Cu   -0.00364    0.00130    0.04869
 31 Cu    0.00459   -0.00063    0.04172
 32 Cu    0.01457   -0.00050   -0.07738
 33 Cu    0.01575   -0.03165   -0.10136
 34 Cu    0.00609   -0.00158   -0.00038
 35 Cu    0.00631   -0.00235   -0.00151
 36 Cu    0.01783    0.00665   -0.01311
 37 Cu    0.03626   -0.00176    0.01513
 38 Cu   -0.00139    0.00360    0.04280
 39 Cu    0.00343    0.00589    0.05059
 40 Cu   -0.00017   -0.01493   -0.07426
 41 Cu    0.01732   -0.02475   -0.07774
 42 Cu    0.01137   -0.00638   -0.03865
 43 Cu    0.00411    0.00157   -0.00549
 44 Cu    0.00628   -0.00032   -0.00304
 45 Cu    0.01602    0.00595   -0.00352
 46 Cu    0.00975    0.00582   -0.00331
 47 Cu    0.01104    0.00026    0.00027
 48 H     0.03141    0.07746    0.08625
 49 H    -0.41683    0.07778   -0.24555
 50 H     0.03856    0.04725    0.04805
 51 H    -0.01134    0.02453   -0.00102
 52 H    -0.00509    0.01173    0.00569
 53 H    -0.00015   -0.00553    0.02170
 54 H    -0.01038   -0.00689    0.00890
 55 H    -0.01283   -0.00706   -0.00855
 56 H    -0.00545   -0.01808    0.01020
 57 H     0.00728   -0.00211    0.00195
 58 H     0.00263   -0.00237    0.00501
 59 H     0.00169   -0.00029    0.00871
 60 H     0.00063   -0.00969   -0.00740
 61 H     0.00212   -0.00266    0.00187
 62 H    -0.00335   -0.01185    0.00711
 63 H    -0.02493    0.02631    0.01795
 64 H     0.00064    0.00028    0.00267
 65 H     0.00184    0.00406    0.00522
 66 O     0.09192   -0.00613    0.02419
 67 O    -0.00705   -0.00191    0.00514
 68 O     0.01184    0.00526    0.00673
 69 O    -0.01568    0.04256    0.00017
 70 O     0.00201   -0.00035   -0.00054
 71 O    -0.00722   -0.00337   -0.00118
 72 O     0.00329    0.00701    0.00429
 73 O     0.00002   -0.00278    0.00235

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Cu    Cu    Cu|  
 |   H|    H       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     1.163701    1.464941   14.198876    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453429    3.678378   14.179772    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.760356    1.466592   14.202160    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029639    3.679855   14.197326    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.331441    4.381134   16.367994    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.060310    2.181861   16.357886    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736905    4.411826   16.260432    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.487364    2.173516   16.280014    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740697    5.913600   14.190726    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025094    8.130529   14.187571    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306127    5.886204   14.216373    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588917    8.137885   14.178828    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601344    6.627935   16.270167    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310269    8.826672   16.289445    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031852    6.616989   16.302794    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309334    1.452397   14.194522    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593797    3.684158   14.177474    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195403    4.415883   16.246005    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.636112    2.159023   16.308368    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167376    5.913786   14.183351    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457218    8.132804   14.175862    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.747812    8.855451   16.266045    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457043    6.637532   16.290631    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.174711    8.847025   16.251672    ( 0.0000,  0.0000,  0.0000)
  48 H      0.402267    1.860047   19.697776    ( 0.0000,  0.0000,  0.0000)
  49 H      6.681647    3.014607   17.355800    ( 0.0000,  0.0000,  0.0000)
  50 H      6.697284    2.552900   20.034330    ( 0.0000,  0.0000,  0.0000)
  51 H      3.009721    4.604129   19.659264    ( 0.0000,  0.0000,  0.0000)
  52 H      4.189804    4.450828   18.595857    ( 0.0000,  0.0000,  0.0000)
  53 H      0.745402    3.981150   19.665132    ( 0.0000,  0.0000,  0.0000)
  54 H      1.380518    4.916047   18.536438    ( 0.0000,  0.0000,  0.0000)
  55 H      4.776018    1.489663   20.288128    ( 0.0000,  0.0000,  0.0000)
  56 H      4.673171    3.066640   20.319327    ( 0.0000,  0.0000,  0.0000)
  57 H      0.370176    6.171987   19.673981    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357127    7.072767   18.574525    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095691    6.814227   20.118499    ( 0.0000,  0.0000,  0.0000)
  60 H      3.026946    9.000389   19.661860    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199354    8.945338   18.581956    ( 0.0000,  0.0000,  0.0000)
  62 H      0.810553    8.464459   19.707559    ( 0.0000,  0.0000,  0.0000)
  63 H      1.367175    9.340356   18.535076    ( 0.0000,  0.0000,  0.0000)
  64 H      4.661282    5.879666   20.071300    ( 0.0000,  0.0000,  0.0000)
  65 H      4.597110    7.606710   20.076614    ( 0.0000,  0.0000,  0.0000)
  66 O      7.612838    2.720454   19.606486    ( 0.0000,  0.0000,  0.0000)
  67 O      4.027911    4.540743   19.582576    ( 0.0000,  0.0000,  0.0000)
  68 O      1.371486    0.383849   19.540973    ( 0.0000,  0.0000,  0.0000)
  69 O      5.207071    2.300596   20.673256    ( 0.0000,  0.0000,  0.0000)
  70 O      7.495141    7.018672   19.572541    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042054    8.896715   19.574364    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329073    4.853520   19.538484    ( 0.0000,  0.0000,  0.0000)
  73 O      5.098796    6.752948   20.456706    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:25:46  -6.55   +inf  -270.265042    2             
iter:   2  22:26:50  -6.64  -4.28  -270.265099    2             
iter:   3  22:27:54  -7.37  -4.46  -270.265022    2             
iter:   4  22:28:57  -7.89  -4.97  -270.265028    2             

Converged after 4 iterations.

Dipole moment: (39.998409, -3.036668, 0.060055) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.944923
Potential:     +456.602048
External:        +0.000000
XC:            -127.637231
Entropy (-ST):   -0.519154
Local:          +10.974655
--------------------------
Free energy:   -270.524605
Extrapolated:  -270.265028

Fermi level: -2.27614

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53397    0.23236
  0   296     -2.50266    0.22649
  0   297     -2.35995    0.17452
  0   298     -2.03574    0.02072

  1   295     -2.61063    0.24148
  1   296     -2.55708    0.23580
  1   297     -2.45399    0.21388
  1   298     -2.38065    0.18496



Forces in eV/Ang:
  0 Cu    0.00206   -0.00419    0.03597
  1 Cu   -0.00476   -0.00222    0.05046
  2 Cu    0.00290   -0.00155    0.03960
  3 Cu    0.00053   -0.00176    0.02967
  4 Cu    0.01011   -0.01581   -0.05489
  5 Cu    0.00814    0.00933    0.03452
  6 Cu   -0.01209   -0.03180   -0.04454
  7 Cu    0.00204   -0.01990   -0.06229
  8 Cu    0.00709   -0.00120    0.00015
  9 Cu    0.00724   -0.00251   -0.00621
 10 Cu    0.01550    0.00206    0.00653
 11 Cu   -0.00021   -0.00155   -0.01113
 12 Cu   -0.00361    0.04177   -0.03531
 13 Cu    0.03929    0.01635    0.02896
 14 Cu    0.00177    0.00219   -0.00989
 15 Cu    0.01994    0.00040   -0.00571
 16 Cu   -0.00219    0.00302    0.04838
 17 Cu    0.00800   -0.00161    0.04005
 18 Cu    0.00651    0.00489    0.03292
 19 Cu   -0.01000    0.00021    0.04074
 20 Cu   -0.00547   -0.06159   -0.01389
 21 Cu    0.01377   -0.00805   -0.03856
 22 Cu   -0.01652    0.01114   -0.07089
 23 Cu    0.00463   -0.00182   -0.00136
 24 Cu    0.00490   -0.00043   -0.00552
 25 Cu    0.00304   -0.00206   -0.00193
 26 Cu    0.00589   -0.00161   -0.00571
 27 Cu    0.01027   -0.00138   -0.00513
 28 Cu    0.01183   -0.00706   -0.00888
 29 Cu    0.00433    0.00331   -0.00698
 30 Cu   -0.00379    0.00132    0.04820
 31 Cu    0.00464   -0.00057    0.04107
 32 Cu    0.01464   -0.00047   -0.07799
 33 Cu    0.01571   -0.03168   -0.10201
 34 Cu    0.00604   -0.00154   -0.00058
 35 Cu    0.00638   -0.00251   -0.00201
 36 Cu    0.01789    0.00811   -0.01588
 37 Cu    0.03423   -0.00102    0.01139
 38 Cu   -0.00166    0.00344    0.04250
 39 Cu    0.00361    0.00596    0.05047
 40 Cu   -0.00020   -0.01491   -0.07508
 41 Cu    0.01725   -0.02474   -0.07859
 42 Cu    0.01126   -0.00636   -0.03933
 43 Cu    0.00415    0.00163   -0.00583
 44 Cu    0.00629   -0.00037   -0.00353
 45 Cu    0.01677    0.00546   -0.00574
 46 Cu    0.00964    0.00562   -0.00465
 47 Cu    0.01098   -0.00136   -0.00266
 48 H     0.03267    0.07540    0.08616
 49 H    -0.41714    0.07797   -0.24614
 50 H     0.03786    0.04659    0.04863
 51 H    -0.01134    0.02476   -0.00117
 52 H    -0.00502    0.01227    0.00540
 53 H    -0.00009   -0.00508    0.02189
 54 H    -0.01043   -0.00668    0.00874
 55 H    -0.01301   -0.00653   -0.00855
 56 H    -0.00584   -0.01697    0.01003
 57 H     0.00735   -0.00217    0.00177
 58 H     0.00262   -0.00242    0.00482
 59 H     0.00147   -0.00029    0.00865
 60 H     0.00041   -0.00983   -0.00729
 61 H     0.00224   -0.00296    0.00146
 62 H    -0.00286   -0.01154    0.00682
 63 H    -0.02469    0.02592    0.01830
 64 H     0.00063    0.00045    0.00266
 65 H     0.00196    0.00385    0.00506
 66 O     0.09981   -0.01630    0.02392
 67 O    -0.00668   -0.00023    0.00446
 68 O     0.01394    0.00481    0.00691
 69 O    -0.01440    0.04958   -0.00184
 70 O     0.00224    0.00013   -0.00104
 71 O    -0.00744   -0.00297   -0.00034
 72 O     0.00212    0.00710    0.00420
 73 O     0.00012   -0.00261    0.00200

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Cu    Cu    Cu|  
 |   H|    H       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     1.163701    1.464942   14.198874    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453429    3.678379   14.179772    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.760356    1.466592   14.202161    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029640    3.679856   14.197328    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.331444    4.381129   16.368002    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.060308    2.181860   16.357887    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736906    4.411826   16.260433    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.487365    2.173517   16.280015    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740698    5.913600   14.190727    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025093    8.130529   14.187571    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306126    5.886203   14.216374    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588917    8.137885   14.178828    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601343    6.627934   16.270169    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310269    8.826671   16.289445    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031852    6.616988   16.302795    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309333    1.452398   14.194521    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593797    3.684159   14.177474    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195402    4.415884   16.246006    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.636114    2.159022   16.308365    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167375    5.913787   14.183351    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457219    8.132804   14.175862    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.747812    8.855451   16.266047    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457043    6.637532   16.290632    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.174711    8.847025   16.251673    ( 0.0000,  0.0000,  0.0000)
  48 H      0.402249    1.860097   19.697775    ( 0.0000,  0.0000,  0.0000)
  49 H      6.681650    3.014592   17.355806    ( 0.0000,  0.0000,  0.0000)
  50 H      6.697266    2.552898   20.034337    ( 0.0000,  0.0000,  0.0000)
  51 H      3.009722    4.604127   19.659264    ( 0.0000,  0.0000,  0.0000)
  52 H      4.189806    4.450814   18.595860    ( 0.0000,  0.0000,  0.0000)
  53 H      0.745402    3.981152   19.665124    ( 0.0000,  0.0000,  0.0000)
  54 H      1.380522    4.916056   18.536439    ( 0.0000,  0.0000,  0.0000)
  55 H      4.776015    1.489643   20.288117    ( 0.0000,  0.0000,  0.0000)
  56 H      4.673192    3.066610   20.319339    ( 0.0000,  0.0000,  0.0000)
  57 H      0.370176    6.171990   19.673981    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357127    7.072767   18.574525    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095691    6.814227   20.118499    ( 0.0000,  0.0000,  0.0000)
  60 H      3.026950    9.000387   19.661857    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199354    8.945342   18.581959    ( 0.0000,  0.0000,  0.0000)
  62 H      0.810541    8.464449   19.707560    ( 0.0000,  0.0000,  0.0000)
  63 H      1.367168    9.340359   18.535081    ( 0.0000,  0.0000,  0.0000)
  64 H      4.661286    5.879662   20.071296    ( 0.0000,  0.0000,  0.0000)
  65 H      4.597108    7.606709   20.076616    ( 0.0000,  0.0000,  0.0000)
  66 O      7.612898    2.720407   19.606478    ( 0.0000,  0.0000,  0.0000)
  67 O      4.027914    4.540714   19.582580    ( 0.0000,  0.0000,  0.0000)
  68 O      1.371495    0.383857   19.540967    ( 0.0000,  0.0000,  0.0000)
  69 O      5.207076    2.300637   20.673251    ( 0.0000,  0.0000,  0.0000)
  70 O      7.495136    7.018675   19.572535    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042046    8.896716   19.574365    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329077    4.853524   19.538479    ( 0.0000,  0.0000,  0.0000)
  73 O      5.098794    6.752940   20.456701    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:31:51  -6.05   +inf  -270.265592    2             
iter:   2  22:32:54  -5.83  -3.91  -270.265258    2             
iter:   3  22:33:58  -6.67  -4.05  -270.265074    2             
iter:   4  22:35:01  -6.77  -4.77  -270.265043    2             
iter:   5  22:36:05  -8.53  -5.41  -270.265036    2             

Converged after 5 iterations.

Dipole moment: (39.995450, -3.036446, 0.059985) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.938049
Potential:     +456.596617
External:        +0.000000
XC:            -127.638885
Entropy (-ST):   -0.519150
Local:          +10.974856
--------------------------
Free energy:   -270.524611
Extrapolated:  -270.265036

Fermi level: -2.27621

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53402    0.23236
  0   296     -2.50271    0.22649
  0   297     -2.36001    0.17451
  0   298     -2.03582    0.02072

  1   295     -2.61070    0.24148
  1   296     -2.55714    0.23579
  1   297     -2.45405    0.21388
  1   298     -2.38071    0.18496



Forces in eV/Ang:
  0 Cu    0.00207   -0.00424    0.03591
  1 Cu   -0.00476   -0.00221    0.05038
  2 Cu    0.00287   -0.00161    0.03941
  3 Cu    0.00052   -0.00171    0.02955
  4 Cu    0.01016   -0.01578   -0.05477
  5 Cu    0.00822    0.00933    0.03463
  6 Cu   -0.01217   -0.03175   -0.04439
  7 Cu    0.00200   -0.01991   -0.06215
  8 Cu    0.00711   -0.00126    0.00052
  9 Cu    0.00720   -0.00248   -0.00613
 10 Cu    0.01539    0.00203    0.00643
 11 Cu   -0.00021   -0.00145   -0.01143
 12 Cu   -0.00324    0.04159   -0.03486
 13 Cu    0.03920    0.01620    0.03002
 14 Cu    0.00126    0.00179   -0.00912
 15 Cu    0.01878    0.00029   -0.00347
 16 Cu   -0.00222    0.00302    0.04828
 17 Cu    0.00804   -0.00157    0.03988
 18 Cu    0.00649    0.00491    0.03280
 19 Cu   -0.01003    0.00020    0.04065
 20 Cu   -0.00551   -0.06162   -0.01376
 21 Cu    0.01373   -0.00803   -0.03839
 22 Cu   -0.01654    0.01117   -0.07076
 23 Cu    0.00462   -0.00179   -0.00160
 24 Cu    0.00492   -0.00053   -0.00571
 25 Cu    0.00299   -0.00201   -0.00226
 26 Cu    0.00592   -0.00163   -0.00569
 27 Cu    0.01050   -0.00124   -0.00505
 28 Cu    0.01247   -0.00649   -0.00805
 29 Cu    0.00415    0.00338   -0.00688
 30 Cu   -0.00377    0.00131    0.04808
 31 Cu    0.00465   -0.00058    0.04093
 32 Cu    0.01461   -0.00051   -0.07794
 33 Cu    0.01574   -0.03164   -0.10192
 34 Cu    0.00614   -0.00158   -0.00057
 35 Cu    0.00643   -0.00251   -0.00191
 36 Cu    0.01798    0.00697   -0.01448
 37 Cu    0.03550   -0.00146    0.01346
 38 Cu   -0.00161    0.00348    0.04235
 39 Cu    0.00359    0.00592    0.05030
 40 Cu   -0.00021   -0.01495   -0.07494
 41 Cu    0.01728   -0.02479   -0.07838
 42 Cu    0.01133   -0.00632   -0.03922
 43 Cu    0.00420    0.00164   -0.00598
 44 Cu    0.00625   -0.00041   -0.00349
 45 Cu    0.01617    0.00586   -0.00489
 46 Cu    0.00960    0.00571   -0.00430
 47 Cu    0.01091   -0.00015   -0.00112
 48 H     0.03456    0.07227    0.08647
 49 H    -0.41700    0.07790   -0.24596
 50 H     0.04080    0.04723    0.04714
 51 H    -0.01116    0.02460   -0.00116
 52 H    -0.00511    0.01210    0.00552
 53 H    -0.00025   -0.00557    0.02180
 54 H    -0.01041   -0.00685    0.00851
 55 H    -0.01188   -0.00464   -0.00761
 56 H    -0.00730   -0.01495    0.00904
 57 H     0.00734   -0.00216    0.00184
 58 H     0.00260   -0.00234    0.00462
 59 H     0.00159   -0.00031    0.00865
 60 H     0.00005   -0.00974   -0.00729
 61 H     0.00218   -0.00286    0.00163
 62 H    -0.00239   -0.01085    0.00665
 63 H    -0.02472    0.02608    0.01757
 64 H     0.00051    0.00021    0.00262
 65 H     0.00189    0.00393    0.00508
 66 O     0.09349   -0.00794    0.02398
 67 O    -0.00725   -0.00061    0.00475
 68 O     0.01297    0.00330    0.00687
 69 O    -0.01404    0.04321   -0.00079
 70 O     0.00229    0.00004   -0.00022
 71 O    -0.00672   -0.00295   -0.00015
 72 O     0.00263    0.00726    0.00452
 73 O     0.00024   -0.00245    0.00230

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Cu    Cu    Cu|  
 |   H|    H       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     1.163702    1.464943   14.198872    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453429    3.678380   14.179771    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.760356    1.466593   14.202162    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029641    3.679857   14.197330    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.331448    4.381121   16.368014    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.060306    2.181859   16.357889    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736907    4.411826   16.260435    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.487365    2.173519   16.280017    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740698    5.913601   14.190729    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025093    8.130530   14.187571    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306126    5.886202   14.216376    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588916    8.137886   14.178827    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601341    6.627932   16.270170    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310268    8.826671   16.289445    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031853    6.616986   16.302796    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309332    1.452399   14.194520    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593795    3.684160   14.177474    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195401    4.415884   16.246007    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.636119    2.159022   16.308361    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167374    5.913788   14.183350    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457219    8.132806   14.175861    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.747811    8.855452   16.266049    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457042    6.637532   16.290633    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.174712    8.847025   16.251675    ( 0.0000,  0.0000,  0.0000)
  48 H      0.402223    1.860170   19.697773    ( 0.0000,  0.0000,  0.0000)
  49 H      6.681654    3.014569   17.355815    ( 0.0000,  0.0000,  0.0000)
  50 H      6.697240    2.552895   20.034347    ( 0.0000,  0.0000,  0.0000)
  51 H      3.009722    4.604123   19.659263    ( 0.0000,  0.0000,  0.0000)
  52 H      4.189809    4.450793   18.595865    ( 0.0000,  0.0000,  0.0000)
  53 H      0.745400    3.981156   19.665113    ( 0.0000,  0.0000,  0.0000)
  54 H      1.380529    4.916069   18.536440    ( 0.0000,  0.0000,  0.0000)
  55 H      4.776011    1.489614   20.288102    ( 0.0000,  0.0000,  0.0000)
  56 H      4.673223    3.066568   20.319358    ( 0.0000,  0.0000,  0.0000)
  57 H      0.370175    6.171994   19.673980    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357127    7.072767   18.574523    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095692    6.814227   20.118498    ( 0.0000,  0.0000,  0.0000)
  60 H      3.026955    9.000384   19.661852    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199355    8.945349   18.581962    ( 0.0000,  0.0000,  0.0000)
  62 H      0.810524    8.464436   19.707562    ( 0.0000,  0.0000,  0.0000)
  63 H      1.367158    9.340364   18.535089    ( 0.0000,  0.0000,  0.0000)
  64 H      4.661292    5.879655   20.071289    ( 0.0000,  0.0000,  0.0000)
  65 H      4.597105    7.606708   20.076617    ( 0.0000,  0.0000,  0.0000)
  66 O      7.612985    2.720338   19.606466    ( 0.0000,  0.0000,  0.0000)
  67 O      4.027918    4.540670   19.582587    ( 0.0000,  0.0000,  0.0000)
  68 O      1.371509    0.383867   19.540958    ( 0.0000,  0.0000,  0.0000)
  69 O      5.207082    2.300696   20.673244    ( 0.0000,  0.0000,  0.0000)
  70 O      7.495129    7.018678   19.572527    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042035    8.896719   19.574367    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329082    4.853531   19.538472    ( 0.0000,  0.0000,  0.0000)
  73 O      5.098792    6.752928   20.456694    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:39:06  -6.16   +inf  -270.265470    2             
iter:   2  22:40:09  -5.95  -3.99  -270.265197    2             
iter:   3  22:41:13  -6.84  -4.10  -270.265064    2             
iter:   4  22:42:17  -7.11  -5.07  -270.265051    2             
iter:   5  22:43:20  -8.23  -5.40  -270.265046    2             

Converged after 5 iterations.

Dipole moment: (39.991255, -3.036504, 0.059808) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.968572
Potential:     +456.624315
External:        +0.000000
XC:            -127.636315
Entropy (-ST):   -0.519142
Local:          +10.975097
--------------------------
Free energy:   -270.524618
Extrapolated:  -270.265046

Fermi level: -2.27626

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53405    0.23236
  0   296     -2.50275    0.22648
  0   297     -2.36005    0.17451
  0   298     -2.03588    0.02072

  1   295     -2.61075    0.24148
  1   296     -2.55720    0.23580
  1   297     -2.45411    0.21388
  1   298     -2.38077    0.18496



Forces in eV/Ang:
  0 Cu    0.00209   -0.00424    0.03616
  1 Cu   -0.00475   -0.00221    0.05062
  2 Cu    0.00286   -0.00161    0.03967
  3 Cu    0.00054   -0.00171    0.02979
  4 Cu    0.01013   -0.01580   -0.05465
  5 Cu    0.00818    0.00934    0.03474
  6 Cu   -0.01213   -0.03177   -0.04429
  7 Cu    0.00202   -0.01990   -0.06206
  8 Cu    0.00713   -0.00125    0.00058
  9 Cu    0.00721   -0.00255   -0.00590
 10 Cu    0.01537    0.00204    0.00674
 11 Cu   -0.00021   -0.00152   -0.01110
 12 Cu   -0.00346    0.04195   -0.03455
 13 Cu    0.03910    0.01614    0.03022
 14 Cu    0.00154    0.00192   -0.00857
 15 Cu    0.01929    0.00032   -0.00364
 16 Cu   -0.00222    0.00304    0.04851
 17 Cu    0.00805   -0.00159    0.04011
 18 Cu    0.00648    0.00493    0.03301
 19 Cu   -0.01002    0.00021    0.04087
 20 Cu   -0.00550   -0.06159   -0.01368
 21 Cu    0.01376   -0.00805   -0.03832
 22 Cu   -0.01653    0.01116   -0.07066
 23 Cu    0.00461   -0.00183   -0.00127
 24 Cu    0.00494   -0.00046   -0.00539
 25 Cu    0.00304   -0.00203   -0.00196
 26 Cu    0.00592   -0.00160   -0.00542
 27 Cu    0.01041   -0.00131   -0.00423
 28 Cu    0.01215   -0.00669   -0.00756
 29 Cu    0.00420    0.00338   -0.00605
 30 Cu   -0.00377    0.00130    0.04831
 31 Cu    0.00463   -0.00057    0.04121
 32 Cu    0.01463   -0.00050   -0.07780
 33 Cu    0.01571   -0.03165   -0.10177
 34 Cu    0.00613   -0.00157   -0.00037
 35 Cu    0.00643   -0.00254   -0.00173
 36 Cu    0.01791    0.00745   -0.01431
 37 Cu    0.03505   -0.00141    0.01319
 38 Cu   -0.00161    0.00348    0.04259
 39 Cu    0.00359    0.00594    0.05053
 40 Cu   -0.00020   -0.01493   -0.07482
 41 Cu    0.01727   -0.02477   -0.07831
 42 Cu    0.01130   -0.00634   -0.03913
 43 Cu    0.00418    0.00159   -0.00566
 44 Cu    0.00623   -0.00034   -0.00325
 45 Cu    0.01648    0.00570   -0.00440
 46 Cu    0.00963    0.00570   -0.00366
 47 Cu    0.01096   -0.00068   -0.00098
 48 H     0.03821    0.06628    0.08717
 49 H    -0.41709    0.07797   -0.24596
 50 H     0.04307    0.04729    0.04614
 51 H    -0.01095    0.02453   -0.00117
 52 H    -0.00508    0.01204    0.00557
 53 H     0.00018   -0.00546    0.02174
 54 H    -0.01037   -0.00673    0.00824
 55 H    -0.01068   -0.00221   -0.00658
 56 H    -0.00937   -0.01183    0.00771
 57 H     0.00729   -0.00203    0.00176
 58 H     0.00254   -0.00234    0.00440
 59 H     0.00151   -0.00035    0.00859
 60 H    -0.00077   -0.00966   -0.00725
 61 H     0.00217   -0.00288    0.00155
 62 H    -0.00154   -0.00964    0.00638
 63 H    -0.02471    0.02616    0.01732
 64 H     0.00048    0.00010    0.00256
 65 H     0.00195    0.00366    0.00512
 66 O     0.08989   -0.00570    0.02458
 67 O    -0.00736   -0.00048    0.00408
 68 O     0.01277    0.00240    0.00726
 69 O    -0.01278    0.04011   -0.00132
 70 O     0.00238   -0.00006   -0.00053
 71 O    -0.00595   -0.00271   -0.00051
 72 O     0.00217    0.00719    0.00446
 73 O     0.00017   -0.00220    0.00217

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Cu    Cu    Cu|  
 |   H|    H       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     1.163703    1.464944   14.198870    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453429    3.678382   14.179770    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.760357    1.466594   14.202163    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029641    3.679858   14.197334    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.331454    4.381111   16.368030    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.060304    2.181858   16.357893    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736909    4.411826   16.260437    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.487366    2.173521   16.280020    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740698    5.913602   14.190731    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025092    8.130530   14.187571    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306125    5.886200   14.216379    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588916    8.137888   14.178826    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601339    6.627930   16.270173    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310268    8.826670   16.289445    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031854    6.616984   16.302798    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309331    1.452401   14.194519    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593794    3.684162   14.177473    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195400    4.415885   16.246009    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.636124    2.159022   16.308355    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167373    5.913790   14.183349    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457219    8.132807   14.175859    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.747811    8.855453   16.266053    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457042    6.637532   16.290636    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.174713    8.847025   16.251679    ( 0.0000,  0.0000,  0.0000)
  48 H      0.402193    1.860262   19.697771    ( 0.0000,  0.0000,  0.0000)
  49 H      6.681660    3.014538   17.355827    ( 0.0000,  0.0000,  0.0000)
  50 H      6.697208    2.552891   20.034359    ( 0.0000,  0.0000,  0.0000)
  51 H      3.009724    4.604118   19.659262    ( 0.0000,  0.0000,  0.0000)
  52 H      4.189813    4.450764   18.595872    ( 0.0000,  0.0000,  0.0000)
  53 H      0.745399    3.981161   19.665098    ( 0.0000,  0.0000,  0.0000)
  54 H      1.380538    4.916087   18.536442    ( 0.0000,  0.0000,  0.0000)
  55 H      4.776007    1.489577   20.288083    ( 0.0000,  0.0000,  0.0000)
  56 H      4.673262    3.066515   20.319381    ( 0.0000,  0.0000,  0.0000)
  57 H      0.370175    6.171999   19.673979    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357127    7.072768   18.574521    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095693    6.814227   20.118497    ( 0.0000,  0.0000,  0.0000)
  60 H      3.026961    9.000381   19.661845    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199356    8.945359   18.581967    ( 0.0000,  0.0000,  0.0000)
  62 H      0.810502    8.464419   19.707564    ( 0.0000,  0.0000,  0.0000)
  63 H      1.367143    9.340369   18.535099    ( 0.0000,  0.0000,  0.0000)
  64 H      4.661300    5.879646   20.071280    ( 0.0000,  0.0000,  0.0000)
  65 H      4.597101    7.606707   20.076620    ( 0.0000,  0.0000,  0.0000)
  66 O      7.613098    2.720250   19.606451    ( 0.0000,  0.0000,  0.0000)
  67 O      4.027924    4.540612   19.582596    ( 0.0000,  0.0000,  0.0000)
  68 O      1.371527    0.383879   19.540947    ( 0.0000,  0.0000,  0.0000)
  69 O      5.207093    2.300771   20.673234    ( 0.0000,  0.0000,  0.0000)
  70 O      7.495119    7.018682   19.572516    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042021    8.896722   19.574369    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329089    4.853540   19.538462    ( 0.0000,  0.0000,  0.0000)
  73 O      5.098788    6.752913   20.456684    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:45:11  -6.69   +inf  -270.265163    2             
iter:   2  22:46:15  -6.64  -4.33  -270.265066    2             
iter:   3  22:47:18  -7.51  -4.42  -270.265057    2             

Converged after 3 iterations.

Dipole moment: (39.985981, -3.036228, 0.059581) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.965272
Potential:     +456.621969
External:        +0.000000
XC:            -127.637760
Entropy (-ST):   -0.519138
Local:          +10.975576
--------------------------
Free energy:   -270.524626
Extrapolated:  -270.265057

Fermi level: -2.27638

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53415    0.23235
  0   296     -2.50284    0.22648
  0   297     -2.36016    0.17450
  0   298     -2.03602    0.02073

  1   295     -2.61089    0.24149
  1   296     -2.55735    0.23580
  1   297     -2.45423    0.21388
  1   298     -2.38091    0.18497



Forces in eV/Ang:
  0 Cu    0.00213   -0.00441    0.03677
  1 Cu   -0.00468   -0.00226    0.05120
  2 Cu    0.00255   -0.00198    0.03942
  3 Cu    0.00052   -0.00156    0.03039
  4 Cu    0.01037   -0.01611   -0.05425
  5 Cu    0.00851    0.00954    0.03505
  6 Cu   -0.01239   -0.03192   -0.04391
  7 Cu    0.00177   -0.01961   -0.06176
  8 Cu    0.00759   -0.00119    0.00127
  9 Cu    0.00732   -0.00279   -0.00535
 10 Cu    0.01504    0.00201    0.00680
 11 Cu   -0.00011   -0.00121   -0.01113
 12 Cu   -0.00312    0.04209   -0.03453
 13 Cu    0.03862    0.01580    0.03091
 14 Cu    0.00123    0.00171   -0.00811
 15 Cu    0.01852   -0.00004   -0.00173
 16 Cu   -0.00218    0.00302    0.04869
 17 Cu    0.00862   -0.00140    0.03956
 18 Cu    0.00598    0.00509    0.03274
 19 Cu   -0.01021    0.00036    0.04092
 20 Cu   -0.00566   -0.06144   -0.01311
 21 Cu    0.01370   -0.00829   -0.03755
 22 Cu   -0.01662    0.01103   -0.07005
 23 Cu    0.00493   -0.00179   -0.00080
 24 Cu    0.00490   -0.00072   -0.00518
 25 Cu    0.00291   -0.00217   -0.00170
 26 Cu    0.00586   -0.00182   -0.00483
 27 Cu    0.01032   -0.00130   -0.00432
 28 Cu    0.01231   -0.00650   -0.00667
 29 Cu    0.00403    0.00345   -0.00606
 30 Cu   -0.00350    0.00133    0.04832
 31 Cu    0.00456   -0.00072    0.04154
 32 Cu    0.01453   -0.00040   -0.07778
 33 Cu    0.01575   -0.03173   -0.10161
 34 Cu    0.00600   -0.00153   -0.00027
 35 Cu    0.00621   -0.00219   -0.00126
 36 Cu    0.01780    0.00665   -0.01339
 37 Cu    0.03618   -0.00163    0.01496
 38 Cu   -0.00114    0.00372    0.04222
 39 Cu    0.00322    0.00583    0.04983
 40 Cu   -0.00012   -0.01486   -0.07447
 41 Cu    0.01736   -0.02462   -0.07792
 42 Cu    0.01142   -0.00643   -0.03884
 43 Cu    0.00402    0.00153   -0.00507
 44 Cu    0.00636   -0.00022   -0.00269
 45 Cu    0.01602    0.00609   -0.00351
 46 Cu    0.00987    0.00593   -0.00331
 47 Cu    0.01126    0.00026    0.00024
 48 H     0.04226    0.06001    0.08780
 49 H    -0.41694    0.07807   -0.24583
 50 H     0.04710    0.04760    0.04432
 51 H    -0.01071    0.02428   -0.00115
 52 H    -0.00511    0.01178    0.00578
 53 H     0.00039   -0.00596    0.02160
 54 H    -0.01032   -0.00681    0.00790
 55 H    -0.00906    0.00109   -0.00519
 56 H    -0.01179   -0.00814    0.00615
 57 H     0.00726   -0.00197    0.00176
 58 H     0.00247   -0.00226    0.00415
 59 H     0.00153   -0.00041    0.00857
 60 H    -0.00156   -0.00950   -0.00726
 61 H     0.00207   -0.00278    0.00163
 62 H    -0.00064   -0.00827    0.00602
 63 H    -0.02472    0.02652    0.01653
 64 H     0.00040   -0.00017    0.00252
 65 H     0.00192    0.00356    0.00514
 66 O     0.08711   -0.00120    0.02428
 67 O    -0.00780   -0.00079    0.00365
 68 O     0.01266    0.00093    0.00648
 69 O    -0.01182    0.03664   -0.00128
 70 O     0.00247    0.00001   -0.00032
 71 O    -0.00529   -0.00246   -0.00066
 72 O     0.00227    0.00764    0.00436
 73 O     0.00028   -0.00208    0.00222

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Cu    Cu    Cu|  
 |   H|    H       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     1.163705    1.464945   14.198867    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453429    3.678384   14.179770    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.760357    1.466595   14.202166    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029643    3.679860   14.197339    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.331461    4.381098   16.368050    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.060300    2.181857   16.357897    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736911    4.411826   16.260440    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.487367    2.173523   16.280025    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740699    5.913603   14.190734    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025091    8.130531   14.187571    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306124    5.886197   14.216383    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588915    8.137890   14.178826    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601336    6.627926   16.270178    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310268    8.826669   16.289447    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031856    6.616982   16.302801    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309329    1.452403   14.194518    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593791    3.684165   14.177474    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195399    4.415886   16.246013    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.636132    2.159021   16.308350    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167371    5.913792   14.183348    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457220    8.132809   14.175858    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.747810    8.855455   16.266058    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457041    6.637532   16.290640    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.174714    8.847025   16.251684    ( 0.0000,  0.0000,  0.0000)
  48 H      0.402162    1.860367   19.697769    ( 0.0000,  0.0000,  0.0000)
  49 H      6.681668    3.014498   17.355843    ( 0.0000,  0.0000,  0.0000)
  50 H      6.697173    2.552886   20.034372    ( 0.0000,  0.0000,  0.0000)
  51 H      3.009726    4.604111   19.659261    ( 0.0000,  0.0000,  0.0000)
  52 H      4.189817    4.450728   18.595880    ( 0.0000,  0.0000,  0.0000)
  53 H      0.745397    3.981166   19.665079    ( 0.0000,  0.0000,  0.0000)
  54 H      1.380550    4.916110   18.536443    ( 0.0000,  0.0000,  0.0000)
  55 H      4.776005    1.489537   20.288060    ( 0.0000,  0.0000,  0.0000)
  56 H      4.673307    3.066454   20.319408    ( 0.0000,  0.0000,  0.0000)
  57 H      0.370175    6.172006   19.673977    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357127    7.072769   18.574517    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095694    6.814226   20.118495    ( 0.0000,  0.0000,  0.0000)
  60 H      3.026968    9.000376   19.661837    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199357    8.945370   18.581973    ( 0.0000,  0.0000,  0.0000)
  62 H      0.810476    8.464400   19.707565    ( 0.0000,  0.0000,  0.0000)
  63 H      1.367125    9.340377   18.535111    ( 0.0000,  0.0000,  0.0000)
  64 H      4.661310    5.879635   20.071268    ( 0.0000,  0.0000,  0.0000)
  65 H      4.597097    7.606704   20.076623    ( 0.0000,  0.0000,  0.0000)
  66 O      7.613236    2.720144   19.606432    ( 0.0000,  0.0000,  0.0000)
  67 O      4.027930    4.540538   19.582606    ( 0.0000,  0.0000,  0.0000)
  68 O      1.371550    0.383891   19.540931    ( 0.0000,  0.0000,  0.0000)
  69 O      5.207109    2.300861   20.673221    ( 0.0000,  0.0000,  0.0000)
  70 O      7.495106    7.018688   19.572503    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042005    8.896726   19.574371    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329097    4.853552   19.538449    ( 0.0000,  0.0000,  0.0000)
  73 O      5.098783    6.752894   20.456672    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:51:20  -5.89   +inf  -270.265178    2             
iter:   2  22:52:23  -7.11  -4.57  -270.265122    2             
iter:   3  22:53:27  -7.31  -4.76  -270.265075    2             
iter:   4  22:54:31  -6.58  -4.91  -270.265050    2             
iter:   5  22:55:34  -8.22  -5.47  -270.265053    2             

Converged after 5 iterations.

Dipole moment: (39.978913, -3.036865, 0.059907) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.962630
Potential:     +456.620559
External:        +0.000000
XC:            -127.638831
Entropy (-ST):   -0.519140
Local:          +10.975420
--------------------------
Free energy:   -270.524623
Extrapolated:  -270.265053

Fermi level: -2.27609

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53389    0.23236
  0   296     -2.50258    0.22648
  0   297     -2.35988    0.17451
  0   298     -2.03573    0.02072

  1   295     -2.61059    0.24148
  1   296     -2.55705    0.23580
  1   297     -2.45396    0.21388
  1   298     -2.38062    0.18497



Forces in eV/Ang:
  0 Cu    0.00212   -0.00431    0.03661
  1 Cu   -0.00472   -0.00222    0.05104
  2 Cu    0.00275   -0.00174    0.03985
  3 Cu    0.00053   -0.00168    0.03025
  4 Cu    0.01022   -0.01588   -0.05434
  5 Cu    0.00826    0.00938    0.03502
  6 Cu   -0.01219   -0.03179   -0.04399
  7 Cu    0.00196   -0.01984   -0.06178
  8 Cu    0.00726   -0.00125    0.00081
  9 Cu    0.00724   -0.00261   -0.00569
 10 Cu    0.01530    0.00201    0.00681
 11 Cu   -0.00016   -0.00143   -0.01100
 12 Cu   -0.00349    0.04215   -0.03475
 13 Cu    0.03904    0.01605    0.03009
 14 Cu    0.00156    0.00203   -0.00862
 15 Cu    0.01929    0.00022   -0.00362
 16 Cu   -0.00220    0.00306    0.04883
 17 Cu    0.00822   -0.00155    0.04021
 18 Cu    0.00633    0.00501    0.03317
 19 Cu   -0.01006    0.00026    0.04114
 20 Cu   -0.00553   -0.06157   -0.01332
 21 Cu    0.01376   -0.00812   -0.03789
 22 Cu   -0.01657    0.01114   -0.07028
 23 Cu    0.00470   -0.00181   -0.00104
 24 Cu    0.00495   -0.00056   -0.00519
 25 Cu    0.00303   -0.00204   -0.00174
 26 Cu    0.00591   -0.00169   -0.00512
 27 Cu    0.01032   -0.00130   -0.00441
 28 Cu    0.01207   -0.00681   -0.00753
 29 Cu    0.00418    0.00339   -0.00608
 30 Cu   -0.00368    0.00128    0.04856
 31 Cu    0.00459   -0.00061    0.04157
 32 Cu    0.01460   -0.00050   -0.07762
 33 Cu    0.01571   -0.03165   -0.10153
 34 Cu    0.00609   -0.00156   -0.00026
 35 Cu    0.00635   -0.00241   -0.00155
 36 Cu    0.01787    0.00747   -0.01447
 37 Cu    0.03507   -0.00142    0.01314
 38 Cu   -0.00147    0.00357    0.04272
 39 Cu    0.00347    0.00591    0.05057
 40 Cu   -0.00020   -0.01491   -0.07451
 41 Cu    0.01729   -0.02475   -0.07803
 42 Cu    0.01132   -0.00635   -0.03883
 43 Cu    0.00410    0.00159   -0.00538
 44 Cu    0.00626   -0.00032   -0.00297
 45 Cu    0.01648    0.00567   -0.00440
 46 Cu    0.00974    0.00576   -0.00369
 47 Cu    0.01104   -0.00071   -0.00110
 48 H     0.04772    0.05024    0.08904
 49 H    -0.41714    0.07814   -0.24605
 50 H     0.05060    0.04814    0.04254
 51 H    -0.01032    0.02430   -0.00125
 52 H    -0.00510    0.01189    0.00558
 53 H     0.00093   -0.00550    0.02148
 54 H    -0.01029   -0.00663    0.00732
 55 H    -0.00694    0.00462   -0.00341
 56 H    -0.01512   -0.00344    0.00389
 57 H     0.00718   -0.00175    0.00164
 58 H     0.00239   -0.00226    0.00357
 59 H     0.00145   -0.00045    0.00845
 60 H    -0.00284   -0.00945   -0.00718
 61 H     0.00218   -0.00286    0.00137
 62 H     0.00081   -0.00648    0.00562
 63 H    -0.02468    0.02631    0.01586
 64 H     0.00024   -0.00040    0.00233
 65 H     0.00204    0.00319    0.00516
 66 O     0.07214    0.01014    0.02680
 67 O    -0.00826    0.00028    0.00363
 68 O     0.01111   -0.00220    0.00941
 69 O    -0.00941    0.02408   -0.00120
 70 O     0.00279   -0.00035    0.00054
 71 O    -0.00343   -0.00242   -0.00032
 72 O     0.00141    0.00702    0.00550
 73 O     0.00019   -0.00124    0.00224

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Cu    Cu    Cu|  
 |   H|    H       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     1.163708    1.464947   14.198863    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453429    3.678387   14.179769    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.760357    1.466597   14.202168    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029644    3.679862   14.197345    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.331469    4.381082   16.368076    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.060296    2.181855   16.357903    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736914    4.411826   16.260445    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.487368    2.173527   16.280032    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740700    5.913604   14.190738    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025090    8.130531   14.187571    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306122    5.886194   14.216388    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588913    8.137892   14.178825    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601333    6.627922   16.270183    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310267    8.826668   16.289448    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031858    6.616979   16.302805    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309327    1.452406   14.194516    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593789    3.684169   14.177474    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195397    4.415887   16.246017    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.636141    2.159020   16.308342    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167369    5.913795   14.183347    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457220    8.132812   14.175857    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.747808    8.855456   16.266065    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457041    6.637532   16.290644    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.174716    8.847025   16.251690    ( 0.0000,  0.0000,  0.0000)
  48 H      0.402134    1.860479   19.697769    ( 0.0000,  0.0000,  0.0000)
  49 H      6.681679    3.014450   17.355863    ( 0.0000,  0.0000,  0.0000)
  50 H      6.697138    2.552881   20.034384    ( 0.0000,  0.0000,  0.0000)
  51 H      3.009729    4.604103   19.659260    ( 0.0000,  0.0000,  0.0000)
  52 H      4.189823    4.450683   18.595891    ( 0.0000,  0.0000,  0.0000)
  53 H      0.745396    3.981173   19.665055    ( 0.0000,  0.0000,  0.0000)
  54 H      1.380564    4.916139   18.536444    ( 0.0000,  0.0000,  0.0000)
  55 H      4.776006    1.489495   20.288036    ( 0.0000,  0.0000,  0.0000)
  56 H      4.673357    3.066388   20.319436    ( 0.0000,  0.0000,  0.0000)
  57 H      0.370174    6.172015   19.673975    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357127    7.072770   18.574511    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095696    6.814226   20.118493    ( 0.0000,  0.0000,  0.0000)
  60 H      3.026974    9.000371   19.661827    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199358    8.945385   18.581980    ( 0.0000,  0.0000,  0.0000)
  62 H      0.810447    8.464380   19.707567    ( 0.0000,  0.0000,  0.0000)
  63 H      1.367103    9.340387   18.535124    ( 0.0000,  0.0000,  0.0000)
  64 H      4.661322    5.879620   20.071253    ( 0.0000,  0.0000,  0.0000)
  65 H      4.597091    7.606700   20.076627    ( 0.0000,  0.0000,  0.0000)
  66 O      7.613387    2.720030   19.606411    ( 0.0000,  0.0000,  0.0000)
  67 O      4.027936    4.540448   19.582618    ( 0.0000,  0.0000,  0.0000)
  68 O      1.371577    0.383902   19.540915    ( 0.0000,  0.0000,  0.0000)
  69 O      5.207133    2.300953   20.673205    ( 0.0000,  0.0000,  0.0000)
  70 O      7.495091    7.018694   19.572487    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041988    8.896733   19.574375    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329107    4.853566   19.538434    ( 0.0000,  0.0000,  0.0000)
  73 O      5.098777    6.752872   20.456657    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:57:30  -7.10   +inf  -270.265051    2             
iter:   2  22:58:33  -8.17  -4.91  -270.265044    2             
iter:   3  22:59:37  -8.14  -5.11  -270.265051    2             

Converged after 3 iterations.

Dipole moment: (39.971742, -3.037050, 0.059465) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.943419
Potential:     +456.604121
External:        +0.000000
XC:            -127.642004
Entropy (-ST):   -0.519132
Local:          +10.975817
--------------------------
Free energy:   -270.524617
Extrapolated:  -270.265051

Fermi level: -2.27626

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53403    0.23235
  0   296     -2.50275    0.22648
  0   297     -2.36005    0.17450
  0   298     -2.03591    0.02073

  1   295     -2.61077    0.24149
  1   296     -2.55722    0.23580
  1   297     -2.45418    0.21390
  1   298     -2.38080    0.18497



Forces in eV/Ang:
  0 Cu    0.00208   -0.00421    0.03664
  1 Cu   -0.00478   -0.00221    0.05108
  2 Cu    0.00291   -0.00155    0.04014
  3 Cu    0.00052   -0.00170    0.03022
  4 Cu    0.01013   -0.01577   -0.05409
  5 Cu    0.00822    0.00931    0.03517
  6 Cu   -0.01216   -0.03174   -0.04370
  7 Cu    0.00200   -0.01994   -0.06146
  8 Cu    0.00713   -0.00133    0.00132
  9 Cu    0.00721   -0.00257   -0.00522
 10 Cu    0.01528    0.00197    0.00727
 11 Cu   -0.00026   -0.00156   -0.01071
 12 Cu   -0.00344    0.04227   -0.03414
 13 Cu    0.03899    0.01592    0.03129
 14 Cu    0.00123    0.00157   -0.00743
 15 Cu    0.01863    0.00036   -0.00167
 16 Cu   -0.00224    0.00302    0.04902
 17 Cu    0.00803   -0.00159    0.04063
 18 Cu    0.00652    0.00490    0.03356
 19 Cu   -0.01005    0.00021    0.04139
 20 Cu   -0.00551   -0.06160   -0.01312
 21 Cu    0.01373   -0.00804   -0.03770
 22 Cu   -0.01654    0.01116   -0.07008
 23 Cu    0.00451   -0.00189   -0.00092
 24 Cu    0.00494   -0.00047   -0.00494
 25 Cu    0.00300   -0.00190   -0.00174
 26 Cu    0.00596   -0.00155   -0.00484
 27 Cu    0.01063   -0.00123   -0.00348
 28 Cu    0.01253   -0.00615   -0.00644
 29 Cu    0.00405    0.00345   -0.00540
 30 Cu   -0.00381    0.00134    0.04881
 31 Cu    0.00467   -0.00056    0.04165
 32 Cu    0.01460   -0.00053   -0.07720
 33 Cu    0.01574   -0.03161   -0.10121
 34 Cu    0.00623   -0.00159    0.00020
 35 Cu    0.00655   -0.00271   -0.00105
 36 Cu    0.01808    0.00672   -0.01286
 37 Cu    0.03583   -0.00188    0.01502
 38 Cu   -0.00162    0.00345    0.04312
 39 Cu    0.00363    0.00596    0.05107
 40 Cu   -0.00015   -0.01493   -0.07425
 41 Cu    0.01724   -0.02480   -0.07762
 42 Cu    0.01133   -0.00632   -0.03860
 43 Cu    0.00431    0.00151   -0.00525
 44 Cu    0.00622   -0.00032   -0.00262
 45 Cu    0.01616    0.00593   -0.00332
 46 Cu    0.00959    0.00574   -0.00294
 47 Cu    0.01093   -0.00003    0.00047
 48 H     0.05283    0.04238    0.08987
 49 H    -0.41706    0.07796   -0.24585
 50 H     0.05573    0.04847    0.04025
 51 H    -0.01010    0.02391   -0.00120
 52 H    -0.00511    0.01146    0.00563
 53 H     0.00128   -0.00618    0.02132
 54 H    -0.01023   -0.00670    0.00685
 55 H    -0.00496    0.00867   -0.00173
 56 H    -0.01805    0.00109    0.00200
 57 H     0.00711   -0.00167    0.00162
 58 H     0.00231   -0.00221    0.00311
 59 H     0.00147   -0.00054    0.00841
 60 H    -0.00380   -0.00923   -0.00715
 61 H     0.00207   -0.00272    0.00154
 62 H     0.00185   -0.00482    0.00521
 63 H    -0.02475    0.02679    0.01482
 64 H     0.00019   -0.00070    0.00233
 65 H     0.00202    0.00300    0.00522
 66 O     0.06949    0.01517    0.02651
 67 O    -0.00877   -0.00062    0.00317
 68 O     0.01086   -0.00347    0.00844
 69 O    -0.00841    0.02042   -0.00115
 70 O     0.00289   -0.00039    0.00075
 71 O    -0.00271   -0.00212   -0.00063
 72 O     0.00163    0.00765    0.00520
 73 O     0.00031   -0.00117    0.00235

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Cu    Cu    Cu|  
 |   H|    H       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     1.163710    1.464949   14.198860    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453429    3.678391   14.179769    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.760358    1.466598   14.202173    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029646    3.679865   14.197353    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.331480    4.381063   16.368108    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.060290    2.181852   16.357911    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736917    4.411826   16.260451    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.487369    2.173531   16.280041    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740700    5.913605   14.190744    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025089    8.130532   14.187572    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306120    5.886190   14.216394    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588912    8.137895   14.178825    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601329    6.627917   16.270191    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310266    8.826668   16.289452    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031860    6.616975   16.302811    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309325    1.452409   14.194515    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593785    3.684173   14.177475    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195395    4.415888   16.246024    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.636152    2.159018   16.308335    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167367    5.913798   14.183347    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457221    8.132815   14.175856    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.747807    8.855459   16.266074    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457040    6.637532   16.290651    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.174718    8.847025   16.251699    ( 0.0000,  0.0000,  0.0000)
  48 H      0.402115    1.860590   19.697772    ( 0.0000,  0.0000,  0.0000)
  49 H      6.681692    3.014391   17.355887    ( 0.0000,  0.0000,  0.0000)
  50 H      6.697110    2.552876   20.034392    ( 0.0000,  0.0000,  0.0000)
  51 H      3.009734    4.604092   19.659258    ( 0.0000,  0.0000,  0.0000)
  52 H      4.189831    4.450627   18.595903    ( 0.0000,  0.0000,  0.0000)
  53 H      0.745397    3.981181   19.665025    ( 0.0000,  0.0000,  0.0000)
  54 H      1.380582    4.916173   18.536444    ( 0.0000,  0.0000,  0.0000)
  55 H      4.776014    1.489455   20.288012    ( 0.0000,  0.0000,  0.0000)
  56 H      4.673409    3.066322   20.319465    ( 0.0000,  0.0000,  0.0000)
  57 H      0.370173    6.172026   19.673973    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357127    7.072771   18.574503    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095697    6.814225   20.118490    ( 0.0000,  0.0000,  0.0000)
  60 H      3.026978    9.000365   19.661815    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199360    8.945403   18.581989    ( 0.0000,  0.0000,  0.0000)
  62 H      0.810414    8.464361   19.707567    ( 0.0000,  0.0000,  0.0000)
  63 H      1.367076    9.340399   18.535137    ( 0.0000,  0.0000,  0.0000)
  64 H      4.661336    5.879602   20.071235    ( 0.0000,  0.0000,  0.0000)
  65 H      4.597084    7.606695   20.076632    ( 0.0000,  0.0000,  0.0000)
  66 O      7.613551    2.719913   19.606387    ( 0.0000,  0.0000,  0.0000)
  67 O      4.027943    4.540337   19.582632    ( 0.0000,  0.0000,  0.0000)
  68 O      1.371607    0.383909   19.540896    ( 0.0000,  0.0000,  0.0000)
  69 O      5.207167    2.301046   20.673186    ( 0.0000,  0.0000,  0.0000)
  70 O      7.495073    7.018702   19.572469    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041971    8.896741   19.574379    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329118    4.853584   19.538417    ( 0.0000,  0.0000,  0.0000)
  73 O      5.098770    6.752846   20.456639    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:03:40  -5.96   +inf  -270.265492    2             
iter:   2  23:04:43  -5.69  -3.86  -270.265526    2             
iter:   3  23:05:47  -6.59  -3.95  -270.265034    2             
iter:   4  23:06:51  -7.08  -5.08  -270.265025    2             
iter:   5  23:07:54  -7.91  -5.30  -270.265032    2             

Converged after 5 iterations.

Dipole moment: (39.963361, -3.038213, 0.059926) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.960593
Potential:     +456.620666
External:        +0.000000
XC:            -127.640983
Entropy (-ST):   -0.519139
Local:          +10.975448
--------------------------
Free energy:   -270.524601
Extrapolated:  -270.265032

Fermi level: -2.27600

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53379    0.23236
  0   296     -2.50250    0.22648
  0   297     -2.35979    0.17451
  0   298     -2.03563    0.02072

  1   295     -2.61050    0.24149
  1   296     -2.55695    0.23580
  1   297     -2.45390    0.21389
  1   298     -2.38052    0.18496



Forces in eV/Ang:
  0 Cu    0.00210   -0.00418    0.03643
  1 Cu   -0.00479   -0.00220    0.05084
  2 Cu    0.00293   -0.00147    0.04009
  3 Cu    0.00054   -0.00172    0.03005
  4 Cu    0.01010   -0.01575   -0.05427
  5 Cu    0.00815    0.00936    0.03503
  6 Cu   -0.01211   -0.03172   -0.04391
  7 Cu    0.00202   -0.01994   -0.06170
  8 Cu    0.00704   -0.00131    0.00106
  9 Cu    0.00720   -0.00256   -0.00540
 10 Cu    0.01539    0.00204    0.00718
 11 Cu   -0.00025   -0.00167   -0.01064
 12 Cu   -0.00369    0.04223   -0.03439
 13 Cu    0.03923    0.01605    0.03048
 14 Cu    0.00158    0.00195   -0.00798
 15 Cu    0.01935    0.00037   -0.00359
 16 Cu   -0.00226    0.00303    0.04886
 17 Cu    0.00791   -0.00162    0.04060
 18 Cu    0.00661    0.00487    0.03347
 19 Cu   -0.01000    0.00017    0.04126
 20 Cu   -0.00549   -0.06163   -0.01341
 21 Cu    0.01374   -0.00803   -0.03802
 22 Cu   -0.01654    0.01115   -0.07036
 23 Cu    0.00446   -0.00191   -0.00095
 24 Cu    0.00499   -0.00038   -0.00486
 25 Cu    0.00306   -0.00194   -0.00165
 26 Cu    0.00597   -0.00153   -0.00489
 27 Cu    0.01050   -0.00125   -0.00376
 28 Cu    0.01215   -0.00657   -0.00716
 29 Cu    0.00410    0.00340   -0.00536
 30 Cu   -0.00385    0.00132    0.04869
 31 Cu    0.00465   -0.00053    0.04152
 32 Cu    0.01465   -0.00050   -0.07741
 33 Cu    0.01572   -0.03163   -0.10137
 34 Cu    0.00621   -0.00159    0.00018
 35 Cu    0.00654   -0.00274   -0.00123
 36 Cu    0.01805    0.00744   -0.01402
 37 Cu    0.03487   -0.00160    0.01317
 38 Cu   -0.00169    0.00339    0.04308
 39 Cu    0.00370    0.00596    0.05108
 40 Cu   -0.00020   -0.01491   -0.07447
 41 Cu    0.01726   -0.02482   -0.07794
 42 Cu    0.01131   -0.00634   -0.03879
 43 Cu    0.00432    0.00154   -0.00526
 44 Cu    0.00616   -0.00036   -0.00270
 45 Cu    0.01659    0.00557   -0.00400
 46 Cu    0.00968    0.00567   -0.00320
 47 Cu    0.01086   -0.00085   -0.00089
 48 H     0.05871    0.03158    0.09128
 49 H    -0.41729    0.07820   -0.24611
 50 H     0.05953    0.04916    0.03825
 51 H    -0.00965    0.02394   -0.00133
 52 H    -0.00511    0.01162    0.00542
 53 H     0.00187   -0.00556    0.02120
 54 H    -0.01020   -0.00651    0.00621
 55 H    -0.00267    0.01220    0.00018
 56 H    -0.02153    0.00597   -0.00041
 57 H     0.00703   -0.00144    0.00150
 58 H     0.00221   -0.00221    0.00256
 59 H     0.00140   -0.00058    0.00826
 60 H    -0.00513   -0.00922   -0.00707
 61 H     0.00223   -0.00282    0.00122
 62 H     0.00348   -0.00292    0.00479
 63 H    -0.02465    0.02648    0.01402
 64 H    -0.00002   -0.00096    0.00211
 65 H     0.00212    0.00264    0.00519
 66 O     0.05045    0.02954    0.02955
 67 O    -0.00922    0.00111    0.00308
 68 O     0.00891   -0.00746    0.01211
 69 O    -0.00564    0.00519   -0.00096
 70 O     0.00330   -0.00083    0.00168
 71 O    -0.00049   -0.00222   -0.00025
 72 O     0.00053    0.00690    0.00659
 73 O     0.00022   -0.00015    0.00236

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Cu    Cu    Cu|  
 |   H|    H       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     1.163714    1.464951   14.198855    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453430    3.678395   14.179770    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.760358    1.466600   14.202178    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029648    3.679868   14.197364    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.331493    4.381039   16.368149    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.060283    2.181849   16.357922    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736921    4.411826   16.260461    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.487370    2.173537   16.280052    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740701    5.913607   14.190751    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025088    8.130533   14.187574    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306118    5.886185   14.216402    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588910    8.137898   14.178826    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601324    6.627911   16.270201    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310265    8.826667   16.289456    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031862    6.616970   16.302820    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309322    1.452413   14.194515    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593781    3.684178   14.177477    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195392    4.415890   16.246033    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.636167    2.159016   16.308324    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167364    5.913802   14.183347    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457221    8.132820   14.175855    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.747805    8.855461   16.266087    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457039    6.637532   16.290661    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.174720    8.847025   16.251711    ( 0.0000,  0.0000,  0.0000)
  48 H      0.402114    1.860696   19.697781    ( 0.0000,  0.0000,  0.0000)
  49 H      6.681709    3.014314   17.355919    ( 0.0000,  0.0000,  0.0000)
  50 H      6.697090    2.552872   20.034394    ( 0.0000,  0.0000,  0.0000)
  51 H      3.009741    4.604077   19.659256    ( 0.0000,  0.0000,  0.0000)
  52 H      4.189840    4.450555   18.595919    ( 0.0000,  0.0000,  0.0000)
  53 H      0.745399    3.981191   19.664985    ( 0.0000,  0.0000,  0.0000)
  54 H      1.380605    4.916219   18.536440    ( 0.0000,  0.0000,  0.0000)
  55 H      4.776033    1.489419   20.287988    ( 0.0000,  0.0000,  0.0000)
  56 H      4.673462    3.066256   20.319494    ( 0.0000,  0.0000,  0.0000)
  57 H      0.370171    6.172041   19.673969    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357126    7.072773   18.574491    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095699    6.814224   20.118486    ( 0.0000,  0.0000,  0.0000)
  60 H      3.026978    9.000358   19.661800    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199362    8.945426   18.582000    ( 0.0000,  0.0000,  0.0000)
  62 H      0.810378    8.464343   19.707565    ( 0.0000,  0.0000,  0.0000)
  63 H      1.367041    9.340416   18.535150    ( 0.0000,  0.0000,  0.0000)
  64 H      4.661355    5.879576   20.071211    ( 0.0000,  0.0000,  0.0000)
  65 H      4.597075    7.606688   20.076638    ( 0.0000,  0.0000,  0.0000)
  66 O      7.613718    2.719799   19.606362    ( 0.0000,  0.0000,  0.0000)
  67 O      4.027949    4.540194   19.582649    ( 0.0000,  0.0000,  0.0000)
  68 O      1.371643    0.383906   19.540878    ( 0.0000,  0.0000,  0.0000)
  69 O      5.207220    2.301126   20.673160    ( 0.0000,  0.0000,  0.0000)
  70 O      7.495051    7.018710   19.572449    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041954    8.896752   19.574385    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329130    4.853607   19.538398    ( 0.0000,  0.0000,  0.0000)
  73 O      5.098761    6.752815   20.456615    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:09:45  -6.32   +inf  -270.265084    2             
iter:   2  23:10:49  -6.45  -4.22  -270.265127    1             
iter:   3  23:11:53  -7.26  -4.32  -270.265012    2             
iter:   4  23:12:56  -6.81  -5.12  -270.265004    2             
iter:   5  23:14:00  -8.69  -5.40  -270.265005    2             

Converged after 5 iterations.

Dipole moment: (39.955231, -3.039542, 0.060070) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.937835
Potential:     +456.601290
External:        +0.000000
XC:            -127.644220
Entropy (-ST):   -0.519140
Local:          +10.975330
--------------------------
Free energy:   -270.524575
Extrapolated:  -270.265005

Fermi level: -2.27589

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53368    0.23236
  0   296     -2.50239    0.22648
  0   297     -2.35968    0.17451
  0   298     -2.03553    0.02072

  1   295     -2.61039    0.24148
  1   296     -2.55684    0.23580
  1   297     -2.45379    0.21389
  1   298     -2.38041    0.18496



Forces in eV/Ang:
  0 Cu    0.00209   -0.00423    0.03651
  1 Cu   -0.00477   -0.00221    0.05094
  2 Cu    0.00289   -0.00157    0.04002
  3 Cu    0.00053   -0.00170    0.03014
  4 Cu    0.01015   -0.01577   -0.05422
  5 Cu    0.00822    0.00933    0.03503
  6 Cu   -0.01216   -0.03172   -0.04388
  7 Cu    0.00200   -0.01995   -0.06166
  8 Cu    0.00709   -0.00134    0.00100
  9 Cu    0.00723   -0.00251   -0.00552
 10 Cu    0.01536    0.00199    0.00695
 11 Cu   -0.00025   -0.00154   -0.01090
 12 Cu   -0.00364    0.04232   -0.03474
 13 Cu    0.03927    0.01600    0.03041
 14 Cu    0.00143    0.00194   -0.00834
 15 Cu    0.01910    0.00030   -0.00324
 16 Cu   -0.00224    0.00304    0.04890
 17 Cu    0.00802   -0.00159    0.04050
 18 Cu    0.00651    0.00492    0.03341
 19 Cu   -0.01003    0.00020    0.04128
 20 Cu   -0.00552   -0.06163   -0.01327
 21 Cu    0.01373   -0.00803   -0.03785
 22 Cu   -0.01656    0.01118   -0.07026
 23 Cu    0.00451   -0.00183   -0.00110
 24 Cu    0.00497   -0.00053   -0.00507
 25 Cu    0.00302   -0.00188   -0.00179
 26 Cu    0.00594   -0.00166   -0.00500
 27 Cu    0.01052   -0.00123   -0.00428
 28 Cu    0.01227   -0.00657   -0.00733
 29 Cu    0.00410    0.00340   -0.00591
 30 Cu   -0.00380    0.00131    0.04868
 31 Cu    0.00464   -0.00056    0.04153
 32 Cu    0.01462   -0.00053   -0.07742
 33 Cu    0.01573   -0.03161   -0.10141
 34 Cu    0.00619   -0.00164   -0.00007
 35 Cu    0.00653   -0.00263   -0.00137
 36 Cu    0.01811    0.00726   -0.01409
 37 Cu    0.03511   -0.00167    0.01373
 38 Cu   -0.00161    0.00346    0.04298
 39 Cu    0.00363    0.00594    0.05092
 40 Cu   -0.00018   -0.01492   -0.07441
 41 Cu    0.01727   -0.02482   -0.07786
 42 Cu    0.01133   -0.00630   -0.03872
 43 Cu    0.00432    0.00157   -0.00536
 44 Cu    0.00622   -0.00046   -0.00283
 45 Cu    0.01644    0.00558   -0.00427
 46 Cu    0.00970    0.00569   -0.00362
 47 Cu    0.01091   -0.00064   -0.00094
 48 H     0.06385    0.02305    0.09231
 49 H    -0.41730    0.07828   -0.24612
 50 H     0.06420    0.04961    0.03608
 51 H    -0.00946    0.02359   -0.00129
 52 H    -0.00510    0.01131    0.00526
 53 H     0.00235   -0.00582    0.02108
 54 H    -0.01016   -0.00652    0.00566
 55 H    -0.00072    0.01564    0.00181
 56 H    -0.02430    0.01012   -0.00226
 57 H     0.00695   -0.00132    0.00147
 58 H     0.00210   -0.00216    0.00207
 59 H     0.00138   -0.00067    0.00816
 60 H    -0.00610   -0.00905   -0.00701
 61 H     0.00223   -0.00277    0.00116
 62 H     0.00465   -0.00128    0.00444
 63 H    -0.02464    0.02673    0.01294
 64 H    -0.00010   -0.00121    0.00209
 65 H     0.00212    0.00240    0.00519
 66 O     0.04179    0.03833    0.03078
 67 O    -0.00973    0.00092    0.00333
 68 O     0.00784   -0.00931    0.01318
 69 O    -0.00432   -0.00241   -0.00071
 70 O     0.00351   -0.00108    0.00261
 71 O     0.00058   -0.00213    0.00002
 72 O     0.00037    0.00698    0.00730
 73 O     0.00031    0.00018    0.00251

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Cu    Cu    Cu|  
 |   H|    H       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     1.163718    1.464954   14.198850    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453430    3.678401   14.179770    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.760359    1.466603   14.202186    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029651    3.679872   14.197377    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.331509    4.381009   16.368202    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.060275    2.181845   16.357935    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736927    4.411826   16.260472    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.487373    2.173544   16.280065    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740702    5.913610   14.190760    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025086    8.130535   14.187576    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306116    5.886180   14.216413    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588908    8.137903   14.178826    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601318    6.627903   16.270215    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310264    8.826666   16.289461    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031865    6.616964   16.302831    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309318    1.452418   14.194514    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593777    3.684184   14.177479    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195389    4.415892   16.246044    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.636184    2.159014   16.308310    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167361    5.913807   14.183346    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457222    8.132825   14.175853    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.747803    8.855464   16.266102    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457038    6.637532   16.290672    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.174723    8.847024   16.251724    ( 0.0000,  0.0000,  0.0000)
  48 H      0.402141    1.860783   19.697797    ( 0.0000,  0.0000,  0.0000)
  49 H      6.681731    3.014218   17.355959    ( 0.0000,  0.0000,  0.0000)
  50 H      6.697088    2.552870   20.034386    ( 0.0000,  0.0000,  0.0000)
  51 H      3.009753    4.604058   19.659253    ( 0.0000,  0.0000,  0.0000)
  52 H      4.189852    4.450464   18.595939    ( 0.0000,  0.0000,  0.0000)
  53 H      0.745404    3.981203   19.664935    ( 0.0000,  0.0000,  0.0000)
  54 H      1.380635    4.916277   18.536434    ( 0.0000,  0.0000,  0.0000)
  55 H      4.776069    1.489394   20.287967    ( 0.0000,  0.0000,  0.0000)
  56 H      4.673514    3.066196   20.319519    ( 0.0000,  0.0000,  0.0000)
  57 H      0.370168    6.172060   19.673964    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357124    7.072776   18.574472    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095702    6.814222   20.118480    ( 0.0000,  0.0000,  0.0000)
  60 H      3.026973    9.000349   19.661781    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199365    8.945455   18.582013    ( 0.0000,  0.0000,  0.0000)
  62 H      0.810339    8.464329   19.707561    ( 0.0000,  0.0000,  0.0000)
  63 H      1.366996    9.340437   18.535163    ( 0.0000,  0.0000,  0.0000)
  64 H      4.661377    5.879543   20.071180    ( 0.0000,  0.0000,  0.0000)
  65 H      4.597064    7.606677   20.076646    ( 0.0000,  0.0000,  0.0000)
  66 O      7.613876    2.719704   19.606338    ( 0.0000,  0.0000,  0.0000)
  67 O      4.027955    4.540016   19.582669    ( 0.0000,  0.0000,  0.0000)
  68 O      1.371682    0.383891   19.540862    ( 0.0000,  0.0000,  0.0000)
  69 O      5.207295    2.301181   20.673128    ( 0.0000,  0.0000,  0.0000)
  70 O      7.495024    7.018720   19.572426    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041941    8.896767   19.574392    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329143    4.853636   19.538376    ( 0.0000,  0.0000,  0.0000)
  73 O      5.098749    6.752778   20.456586    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:15:54  -6.48   +inf  -270.265015    2             
iter:   2  23:16:58  -6.59  -4.31  -270.265063    2             
iter:   3  23:18:01  -7.44  -4.39  -270.264976    2             

Converged after 3 iterations.

Dipole moment: (39.947824, -3.041242, 0.060172) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.948339
Potential:     +456.610926
External:        +0.000000
XC:            -127.643443
Entropy (-ST):   -0.519144
Local:          +10.975452
--------------------------
Free energy:   -270.524548
Extrapolated:  -270.264976

Fermi level: -2.27601

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53379    0.23235
  0   296     -2.50246    0.22647
  0   297     -2.35979    0.17450
  0   298     -2.03564    0.02072

  1   295     -2.61053    0.24149
  1   296     -2.55699    0.23580
  1   297     -2.45384    0.21387
  1   298     -2.38052    0.18496



Forces in eV/Ang:
  0 Cu    0.00214   -0.00448    0.03658
  1 Cu   -0.00460   -0.00227    0.05100
  2 Cu    0.00241   -0.00216    0.03904
  3 Cu    0.00049   -0.00153    0.03024
  4 Cu    0.01046   -0.01623   -0.05454
  5 Cu    0.00857    0.00962    0.03456
  6 Cu   -0.01242   -0.03197   -0.04434
  7 Cu    0.00176   -0.01949   -0.06230
  8 Cu    0.00767   -0.00117    0.00107
  9 Cu    0.00725   -0.00304   -0.00557
 10 Cu    0.01497    0.00202    0.00652
 11 Cu   -0.00006   -0.00135   -0.01154
 12 Cu   -0.00343    0.04276   -0.03514
 13 Cu    0.03875    0.01558    0.03080
 14 Cu    0.00130    0.00173   -0.00822
 15 Cu    0.01891   -0.00020   -0.00234
 16 Cu   -0.00207    0.00303    0.04837
 17 Cu    0.00883   -0.00136    0.03904
 18 Cu    0.00579    0.00516    0.03230
 19 Cu   -0.01022    0.00043    0.04048
 20 Cu   -0.00560   -0.06138   -0.01344
 21 Cu    0.01379   -0.00841   -0.03784
 22 Cu   -0.01665    0.01099   -0.07044
 23 Cu    0.00498   -0.00179   -0.00119
 24 Cu    0.00494   -0.00070   -0.00542
 25 Cu    0.00307   -0.00218   -0.00188
 26 Cu    0.00588   -0.00195   -0.00497
 27 Cu    0.01030   -0.00133   -0.00445
 28 Cu    0.01210   -0.00669   -0.00668
 29 Cu    0.00421    0.00344   -0.00602
 30 Cu   -0.00337    0.00130    0.04799
 31 Cu    0.00451   -0.00075    0.04128
 32 Cu    0.01449   -0.00033   -0.07829
 33 Cu    0.01568   -0.03175   -0.10213
 34 Cu    0.00600   -0.00151   -0.00073
 35 Cu    0.00627   -0.00220   -0.00146
 36 Cu    0.01789    0.00697   -0.01397
 37 Cu    0.03563   -0.00169    0.01466
 38 Cu   -0.00106    0.00384    0.04174
 39 Cu    0.00303    0.00580    0.04927
 40 Cu   -0.00015   -0.01478   -0.07510
 41 Cu    0.01733   -0.02451   -0.07834
 42 Cu    0.01134   -0.00644   -0.03944
 43 Cu    0.00386    0.00144   -0.00514
 44 Cu    0.00635   -0.00010   -0.00281
 45 Cu    0.01619    0.00599   -0.00378
 46 Cu    0.00982    0.00600   -0.00347
 47 Cu    0.01135   -0.00015   -0.00044
 48 H     0.06841    0.01596    0.09324
 49 H    -0.41721    0.07838   -0.24601
 50 H     0.06773    0.04980    0.03444
 51 H    -0.00936    0.02308   -0.00128
 52 H    -0.00507    0.01059    0.00520
 53 H     0.00287   -0.00588    0.02092
 54 H    -0.01005   -0.00635    0.00524
 55 H     0.00083    0.01797    0.00283
 56 H    -0.02630    0.01328   -0.00370
 57 H     0.00686   -0.00111    0.00141
 58 H     0.00199   -0.00209    0.00182
 59 H     0.00132   -0.00076    0.00803
 60 H    -0.00700   -0.00893   -0.00702
 61 H     0.00225   -0.00260    0.00105
 62 H     0.00564    0.00012    0.00408
 63 H    -0.02471    0.02699    0.01226
 64 H    -0.00000   -0.00123    0.00214
 65 H     0.00214    0.00209    0.00520
 66 O     0.03622    0.04430    0.03181
 67 O    -0.01028   -0.00116    0.00311
 68 O     0.00703   -0.01029    0.01369
 69 O    -0.00218   -0.00764   -0.00139
 70 O     0.00369   -0.00131    0.00334
 71 O     0.00177   -0.00160   -0.00036
 72 O     0.00024    0.00741    0.00757
 73 O     0.00012    0.00038    0.00243

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Cu    Cu    Cu|  
 |   H|    H       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     1.163723    1.464958   14.198844    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453430    3.678407   14.179771    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.760359    1.466607   14.202194    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029655    3.679877   14.197393    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.331529    4.380973   16.368264    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.060264    2.181839   16.357952    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736933    4.411826   16.260487    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.487375    2.173552   16.280083    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740703    5.913613   14.190771    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025083    8.130536   14.187579    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306113    5.886172   14.216426    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588905    8.137908   14.178827    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601310    6.627893   16.270230    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310263    8.826664   16.289469    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031870    6.616956   16.302844    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309313    1.452424   14.194511    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593771    3.684191   14.177482    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195385    4.415894   16.246057    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.636206    2.159010   16.308295    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167356    5.913813   14.183346    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457223    8.132831   14.175852    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.747800    8.855468   16.266121    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457036    6.637533   16.290686    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.174726    8.847023   16.251741    ( 0.0000,  0.0000,  0.0000)
  48 H      0.402203    1.860837   19.697822    ( 0.0000,  0.0000,  0.0000)
  49 H      6.681759    3.014102   17.356007    ( 0.0000,  0.0000,  0.0000)
  50 H      6.697111    2.552869   20.034364    ( 0.0000,  0.0000,  0.0000)
  51 H      3.009769    4.604033   19.659249    ( 0.0000,  0.0000,  0.0000)
  52 H      4.189867    4.450352   18.595963    ( 0.0000,  0.0000,  0.0000)
  53 H      0.745414    3.981218   19.664873    ( 0.0000,  0.0000,  0.0000)
  54 H      1.380671    4.916348   18.536423    ( 0.0000,  0.0000,  0.0000)
  55 H      4.776123    1.489382   20.287950    ( 0.0000,  0.0000,  0.0000)
  56 H      4.673561    3.066148   20.319538    ( 0.0000,  0.0000,  0.0000)
  57 H      0.370165    6.172085   19.673957    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357122    7.072779   18.574448    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095704    6.814219   20.118473    ( 0.0000,  0.0000,  0.0000)
  60 H      3.026961    9.000339   19.661758    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199368    8.945491   18.582028    ( 0.0000,  0.0000,  0.0000)
  62 H      0.810299    8.464322   19.707554    ( 0.0000,  0.0000,  0.0000)
  63 H      1.366943    9.340464   18.535173    ( 0.0000,  0.0000,  0.0000)
  64 H      4.661403    5.879501   20.071142    ( 0.0000,  0.0000,  0.0000)
  65 H      4.597051    7.606662   20.076656    ( 0.0000,  0.0000,  0.0000)
  66 O      7.614014    2.719638   19.606316    ( 0.0000,  0.0000,  0.0000)
  67 O      4.027959    4.539798   19.582693    ( 0.0000,  0.0000,  0.0000)
  68 O      1.371724    0.383860   19.540850    ( 0.0000,  0.0000,  0.0000)
  69 O      5.207399    2.301199   20.673089    ( 0.0000,  0.0000,  0.0000)
  70 O      7.494993    7.018731   19.572403    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041932    8.896786   19.574402    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329157    4.853671   19.538354    ( 0.0000,  0.0000,  0.0000)
  73 O      5.098735    6.752736   20.456551    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:22:04  -5.60   +inf  -270.265196    2             
iter:   2  23:23:07  -7.00  -4.60  -270.265041    2             
iter:   3  23:24:11  -6.27  -4.78  -270.264927    2             
iter:   4  23:25:15  -7.17  -5.03  -270.264931    2             
iter:   5  23:26:18  -8.61  -5.60  -270.264932    2             

Converged after 5 iterations.

Dipole moment: (39.940723, -3.044632, 0.060436) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.937998
Potential:     +456.602442
External:        +0.000000
XC:            -127.644635
Entropy (-ST):   -0.519148
Local:          +10.974832
--------------------------
Free energy:   -270.524506
Extrapolated:  -270.264932

Fermi level: -2.27571

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53352    0.23236
  0   296     -2.50221    0.22648
  0   297     -2.35951    0.17451
  0   298     -2.03533    0.02072

  1   295     -2.61021    0.24149
  1   296     -2.55667    0.23580
  1   297     -2.45358    0.21389
  1   298     -2.38021    0.18496



Forces in eV/Ang:
  0 Cu    0.00208   -0.00428    0.03637
  1 Cu   -0.00474   -0.00223    0.05087
  2 Cu    0.00279   -0.00174    0.03962
  3 Cu    0.00052   -0.00167    0.03004
  4 Cu    0.01027   -0.01588   -0.05430
  5 Cu    0.00836    0.00942    0.03481
  6 Cu   -0.01230   -0.03176   -0.04406
  7 Cu    0.00190   -0.01982   -0.06188
  8 Cu    0.00724   -0.00133    0.00100
  9 Cu    0.00726   -0.00262   -0.00566
 10 Cu    0.01529    0.00199    0.00663
 11 Cu   -0.00025   -0.00149   -0.01124
 12 Cu   -0.00371    0.04251   -0.03530
 13 Cu    0.03944    0.01596    0.02999
 14 Cu    0.00143    0.00207   -0.00884
 15 Cu    0.01914    0.00011   -0.00386
 16 Cu   -0.00218    0.00303    0.04866
 17 Cu    0.00827   -0.00152    0.03998
 18 Cu    0.00629    0.00498    0.03303
 19 Cu   -0.01009    0.00027    0.04095
 20 Cu   -0.00556   -0.06159   -0.01333
 21 Cu    0.01373   -0.00815   -0.03783
 22 Cu   -0.01660    0.01115   -0.07039
 23 Cu    0.00462   -0.00179   -0.00132
 24 Cu    0.00495   -0.00062   -0.00521
 25 Cu    0.00303   -0.00189   -0.00189
 26 Cu    0.00593   -0.00181   -0.00505
 27 Cu    0.01049   -0.00122   -0.00492
 28 Cu    0.01221   -0.00675   -0.00777
 29 Cu    0.00411    0.00337   -0.00634
 30 Cu   -0.00368    0.00131    0.04838
 31 Cu    0.00463   -0.00062    0.04132
 32 Cu    0.01457   -0.00048   -0.07779
 33 Cu    0.01576   -0.03161   -0.10170
 34 Cu    0.00613   -0.00165   -0.00037
 35 Cu    0.00649   -0.00251   -0.00145
 36 Cu    0.01812    0.00730   -0.01473
 37 Cu    0.03497   -0.00160    0.01340
 38 Cu   -0.00145    0.00358    0.04251
 39 Cu    0.00345    0.00590    0.05035
 40 Cu   -0.00016   -0.01487   -0.07470
 41 Cu    0.01728   -0.02475   -0.07804
 42 Cu    0.01137   -0.00634   -0.03894
 43 Cu    0.00424    0.00157   -0.00538
 44 Cu    0.00629   -0.00045   -0.00284
 45 Cu    0.01640    0.00548   -0.00479
 46 Cu    0.00978    0.00576   -0.00410
 47 Cu    0.01103   -0.00073   -0.00170
 48 H     0.07093    0.01091    0.09402
 49 H    -0.41744    0.07858   -0.24624
 50 H     0.07033    0.05035    0.03305
 51 H    -0.00927    0.02290   -0.00131
 52 H    -0.00506    0.01058    0.00478
 53 H     0.00313   -0.00562    0.02091
 54 H    -0.01005   -0.00630    0.00481
 55 H     0.00188    0.01893    0.00367
 56 H    -0.02734    0.01484   -0.00448
 57 H     0.00681   -0.00109    0.00138
 58 H     0.00189   -0.00212    0.00147
 59 H     0.00133   -0.00085    0.00784
 60 H    -0.00725   -0.00899   -0.00690
 61 H     0.00242   -0.00270    0.00095
 62 H     0.00641    0.00079    0.00397
 63 H    -0.02460    0.02674    0.01141
 64 H    -0.00019   -0.00146    0.00207
 65 H     0.00205    0.00198    0.00501
 66 O     0.02320    0.05521    0.03365
 67 O    -0.01046    0.00135    0.00361
 68 O     0.00539   -0.01283    0.01624
 69 O    -0.00153   -0.01640   -0.00032
 70 O     0.00403   -0.00164    0.00430
 71 O     0.00263   -0.00216    0.00025
 72 O    -0.00038    0.00677    0.00869
 73 O     0.00017    0.00085    0.00268

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Cu    Cu    Cu|  
 |   H|    H       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     1.163730    1.464962   14.198836    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453430    3.678415   14.179772    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.760360    1.466610   14.202203    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029659    3.679883   14.197411    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.331552    4.380931   16.368337    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.060251    2.181832   16.357970    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736941    4.411826   16.260502    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.487378    2.173561   16.280102    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740705    5.913616   14.190783    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025081    8.130538   14.187581    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306109    5.886164   14.216440    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588902    8.137914   14.178828    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601301    6.627882   16.270247    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310261    8.826662   16.289476    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031874    6.616947   16.302859    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309308    1.452431   14.194509    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593763    3.684201   14.177485    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195381    4.415897   16.246071    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.636231    2.159006   16.308276    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167351    5.913820   14.183346    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457225    8.132839   14.175851    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.747797    8.855472   16.266142    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457035    6.637533   16.290701    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.174731    8.847022   16.251760    ( 0.0000,  0.0000,  0.0000)
  48 H      0.402311    1.860847   19.697860    ( 0.0000,  0.0000,  0.0000)
  49 H      6.681793    3.013964   17.356065    ( 0.0000,  0.0000,  0.0000)
  50 H      6.697166    2.552871   20.034326    ( 0.0000,  0.0000,  0.0000)
  51 H      3.009789    4.604002   19.659245    ( 0.0000,  0.0000,  0.0000)
  52 H      4.189884    4.450218   18.595989    ( 0.0000,  0.0000,  0.0000)
  53 H      0.745429    3.981236   19.664799    ( 0.0000,  0.0000,  0.0000)
  54 H      1.380715    4.916433   18.536406    ( 0.0000,  0.0000,  0.0000)
  55 H      4.776201    1.489389   20.287940    ( 0.0000,  0.0000,  0.0000)
  56 H      4.673599    3.066116   20.319549    ( 0.0000,  0.0000,  0.0000)
  57 H      0.370160    6.172115   19.673949    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357118    7.072783   18.574415    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095708    6.814215   20.118463    ( 0.0000,  0.0000,  0.0000)
  60 H      3.026940    9.000329   19.661730    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199372    8.945534   18.582044    ( 0.0000,  0.0000,  0.0000)
  62 H      0.810259    8.464324   19.707544    ( 0.0000,  0.0000,  0.0000)
  63 H      1.366878    9.340496   18.535179    ( 0.0000,  0.0000,  0.0000)
  64 H      4.661435    5.879450   20.071097    ( 0.0000,  0.0000,  0.0000)
  65 H      4.597035    7.606643   20.076668    ( 0.0000,  0.0000,  0.0000)
  66 O      7.614107    2.719626   19.606300    ( 0.0000,  0.0000,  0.0000)
  67 O      4.027961    4.539540   19.582721    ( 0.0000,  0.0000,  0.0000)
  68 O      1.371766    0.383807   19.540846    ( 0.0000,  0.0000,  0.0000)
  69 O      5.207535    2.301162   20.673043    ( 0.0000,  0.0000,  0.0000)
  70 O      7.494958    7.018741   19.572381    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041931    8.896810   19.574415    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329171    4.853712   19.538332    ( 0.0000,  0.0000,  0.0000)
  73 O      5.098718    6.752690   20.456509    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:28:00  -7.43   +inf  -270.264909    2             
iter:   2  23:29:03  -8.27  -5.04  -270.264898    2             
iter:   3  23:30:07  -8.87  -5.13  -270.264902    2             

Converged after 3 iterations.

Dipole moment: (39.936338, -3.048371, 0.060241) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.953201
Potential:     +456.615761
External:        +0.000000
XC:            -127.642114
Entropy (-ST):   -0.519140
Local:          +10.974223
--------------------------
Free energy:   -270.524472
Extrapolated:  -270.264902

Fermi level: -2.27584

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53363    0.23236
  0   296     -2.50234    0.22648
  0   297     -2.35962    0.17450
  0   298     -2.03548    0.02072

  1   295     -2.61035    0.24149
  1   296     -2.55681    0.23580
  1   297     -2.45373    0.21389
  1   298     -2.38035    0.18496



Forces in eV/Ang:
  0 Cu    0.00223   -0.00428    0.03645
  1 Cu   -0.00470   -0.00218    0.05071
  2 Cu    0.00278   -0.00154    0.03992
  3 Cu    0.00055   -0.00167    0.03004
  4 Cu    0.01013   -0.01578   -0.05444
  5 Cu    0.00814    0.00933    0.03479
  6 Cu   -0.01201   -0.03169   -0.04417
  7 Cu    0.00203   -0.02000   -0.06200
  8 Cu    0.00696   -0.00131    0.00107
  9 Cu    0.00700   -0.00268   -0.00538
 10 Cu    0.01524    0.00201    0.00697
 11 Cu   -0.00025   -0.00175   -0.01102
 12 Cu   -0.00389    0.04280   -0.03451
 13 Cu    0.03944    0.01561    0.03156
 14 Cu    0.00124    0.00157   -0.00737
 15 Cu    0.01910    0.00019   -0.00218
 16 Cu   -0.00231    0.00306    0.04871
 17 Cu    0.00790   -0.00162    0.04034
 18 Cu    0.00660    0.00495    0.03312
 19 Cu   -0.00999    0.00018    0.04114
 20 Cu   -0.00550   -0.06163   -0.01348
 21 Cu    0.01377   -0.00798   -0.03812
 22 Cu   -0.01655    0.01118   -0.07045
 23 Cu    0.00424   -0.00184   -0.00144
 24 Cu    0.00512   -0.00041   -0.00519
 25 Cu    0.00324   -0.00183   -0.00208
 26 Cu    0.00606   -0.00152   -0.00501
 27 Cu    0.01074   -0.00109   -0.00345
 28 Cu    0.01233   -0.00612   -0.00615
 29 Cu    0.00408    0.00348   -0.00498
 30 Cu   -0.00383    0.00127    0.04854
 31 Cu    0.00455   -0.00052    0.04145
 32 Cu    0.01466   -0.00052   -0.07760
 33 Cu    0.01559   -0.03159   -0.10160
 34 Cu    0.00647   -0.00174   -0.00002
 35 Cu    0.00681   -0.00284   -0.00148
 36 Cu    0.01837    0.00701   -0.01333
 37 Cu    0.03488   -0.00209    0.01486
 38 Cu   -0.00162    0.00342    0.04285
 39 Cu    0.00370    0.00593    0.05081
 40 Cu   -0.00022   -0.01486   -0.07452
 41 Cu    0.01728   -0.02484   -0.07819
 42 Cu    0.01127   -0.00623   -0.03889
 43 Cu    0.00444    0.00145   -0.00543
 44 Cu    0.00601   -0.00048   -0.00290
 45 Cu    0.01657    0.00585   -0.00325
 46 Cu    0.00961    0.00566   -0.00290
 47 Cu    0.01078   -0.00043   -0.00025
 48 H     0.07140    0.01032    0.09432
 49 H    -0.41751    0.07850   -0.24608
 50 H     0.07078    0.05036    0.03272
 51 H    -0.00957    0.02221   -0.00127
 52 H    -0.00505    0.00964    0.00452
 53 H     0.00340   -0.00549    0.02088
 54 H    -0.00997   -0.00612    0.00478
 55 H     0.00203    0.01787    0.00330
 56 H    -0.02668    0.01415   -0.00435
 57 H     0.00672   -0.00098    0.00137
 58 H     0.00184   -0.00210    0.00166
 59 H     0.00124   -0.00093    0.00769
 60 H    -0.00729   -0.00895   -0.00688
 61 H     0.00259   -0.00250    0.00091
 62 H     0.00653    0.00092    0.00396
 63 H    -0.02470    0.02681    0.01143
 64 H     0.00008   -0.00116    0.00230
 65 H     0.00208    0.00173    0.00495
 66 O     0.02002    0.05903    0.03448
 67 O    -0.01087   -0.00207    0.00328
 68 O     0.00429   -0.01204    0.01638
 69 O    -0.00046   -0.01863   -0.00123
 70 O     0.00408   -0.00195    0.00456
 71 O     0.00325   -0.00168   -0.00086
 72 O    -0.00011    0.00709    0.00839
 73 O    -0.00001    0.00086    0.00249

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Cu    Cu    Cu|  
 |   H|    H       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     1.163737    1.464968   14.198827    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453429    3.678424   14.179773    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.760360    1.466615   14.202214    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029664    3.679889   14.197432    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.331579    4.380882   16.368424    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.060237    2.181823   16.357995    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736950    4.411826   16.260523    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.487382    2.173572   16.280126    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740706    5.913620   14.190796    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025078    8.130540   14.187584    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306105    5.886154   14.216457    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588898    8.137922   14.178829    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601291    6.627868   16.270270    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310258    8.826661   16.289488    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031880    6.616936   16.302879    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309302    1.452439   14.194506    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593756    3.684211   14.177488    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195376    4.415900   16.246089    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.636259    2.159000   16.308256    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167345    5.913829   14.183346    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457226    8.132848   14.175849    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.747794    8.855477   16.266170    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457033    6.637534   16.290721    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.174736    8.847020   16.251783    ( 0.0000,  0.0000,  0.0000)
  48 H      0.402473    1.860804   19.697912    ( 0.0000,  0.0000,  0.0000)
  49 H      6.681834    3.013803   17.356133    ( 0.0000,  0.0000,  0.0000)
  50 H      6.697259    2.552877   20.034266    ( 0.0000,  0.0000,  0.0000)
  51 H      3.009814    4.603962   19.659239    ( 0.0000,  0.0000,  0.0000)
  52 H      4.189905    4.450056   18.596019    ( 0.0000,  0.0000,  0.0000)
  53 H      0.745451    3.981258   19.664710    ( 0.0000,  0.0000,  0.0000)
  54 H      1.380768    4.916534   18.536383    ( 0.0000,  0.0000,  0.0000)
  55 H      4.776306    1.489414   20.287936    ( 0.0000,  0.0000,  0.0000)
  56 H      4.673631    3.066102   20.319551    ( 0.0000,  0.0000,  0.0000)
  57 H      0.370153    6.172152   19.673938    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357113    7.072789   18.574374    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095711    6.814210   20.118450    ( 0.0000,  0.0000,  0.0000)
  60 H      3.026909    9.000316   19.661699    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199379    8.945585   18.582064    ( 0.0000,  0.0000,  0.0000)
  62 H      0.810220    8.464336   19.707529    ( 0.0000,  0.0000,  0.0000)
  63 H      1.366802    9.340535   18.535180    ( 0.0000,  0.0000,  0.0000)
  64 H      4.661472    5.879389   20.071043    ( 0.0000,  0.0000,  0.0000)
  65 H      4.597017    7.606618   20.076681    ( 0.0000,  0.0000,  0.0000)
  66 O      7.614139    2.719684   19.606293    ( 0.0000,  0.0000,  0.0000)
  67 O      4.027960    4.539228   19.582754    ( 0.0000,  0.0000,  0.0000)
  68 O      1.371805    0.383731   19.540853    ( 0.0000,  0.0000,  0.0000)
  69 O      5.207711    2.301055   20.672987    ( 0.0000,  0.0000,  0.0000)
  70 O      7.494919    7.018751   19.572361    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041939    8.896840   19.574429    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329186    4.853761   19.538311    ( 0.0000,  0.0000,  0.0000)
  73 O      5.098698    6.752638   20.456460    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:32:56  -6.67   +inf  -270.264873    2             
iter:   2  23:34:00  -6.72  -4.35  -270.264923    2             
iter:   3  23:35:03  -7.52  -4.44  -270.264855    2             

Converged after 3 iterations.

Dipole moment: (39.934726, -3.054055, 0.061010) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.900869
Potential:     +456.568398
External:        +0.000000
XC:            -127.646150
Entropy (-ST):   -0.519173
Local:          +10.973354
--------------------------
Free energy:   -270.524441
Extrapolated:  -270.264855

Fermi level: -2.27525

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53312    0.23237
  0   296     -2.50177    0.22649
  0   297     -2.35909    0.17453
  0   298     -2.03482    0.02071

  1   295     -2.60973    0.24148
  1   296     -2.55621    0.23580
  1   297     -2.45313    0.21389
  1   298     -2.37974    0.18495



Forces in eV/Ang:
  0 Cu    0.00178   -0.00427    0.03625
  1 Cu   -0.00483   -0.00235    0.05129
  2 Cu    0.00279   -0.00209    0.03927
  3 Cu    0.00047   -0.00169    0.03011
  4 Cu    0.01049   -0.01610   -0.05389
  5 Cu    0.00874    0.00960    0.03497
  6 Cu   -0.01279   -0.03187   -0.04364
  7 Cu    0.00168   -0.01949   -0.06146
  8 Cu    0.00771   -0.00132    0.00109
  9 Cu    0.00763   -0.00286   -0.00577
 10 Cu    0.01533    0.00195    0.00615
 11 Cu   -0.00029   -0.00135   -0.01155
 12 Cu   -0.00399    0.04318   -0.03749
 13 Cu    0.03971    0.01624    0.02787
 14 Cu    0.00164    0.00257   -0.01120
 15 Cu    0.01937   -0.00013   -0.00666
 16 Cu   -0.00191    0.00299    0.04871
 17 Cu    0.00893   -0.00132    0.03952
 18 Cu    0.00573    0.00500    0.03302
 19 Cu   -0.01029    0.00047    0.04075
 20 Cu   -0.00560   -0.06151   -0.01296
 21 Cu    0.01368   -0.00849   -0.03707
 22 Cu   -0.01666    0.01110   -0.07015
 23 Cu    0.00514   -0.00176   -0.00120
 24 Cu    0.00466   -0.00085   -0.00509
 25 Cu    0.00278   -0.00194   -0.00155
 26 Cu    0.00573   -0.00230   -0.00494
 27 Cu    0.01021   -0.00153   -0.00712
 28 Cu    0.01198   -0.00763   -0.01008
 29 Cu    0.00433    0.00313   -0.00848
 30 Cu   -0.00340    0.00137    0.04823
 31 Cu    0.00477   -0.00083    0.04120
 32 Cu    0.01441   -0.00039   -0.07796
 33 Cu    0.01599   -0.03167   -0.10173
 34 Cu    0.00562   -0.00154   -0.00082
 35 Cu    0.00624   -0.00224   -0.00135
 36 Cu    0.01809    0.00777   -0.01694
 37 Cu    0.03447   -0.00110    0.01170
 38 Cu   -0.00115    0.00386    0.04210
 39 Cu    0.00297    0.00589    0.04979
 40 Cu   -0.00009   -0.01480   -0.07506
 41 Cu    0.01723   -0.02451   -0.07785
 42 Cu    0.01145   -0.00647   -0.03905
 43 Cu    0.00401    0.00153   -0.00501
 44 Cu    0.00681   -0.00033   -0.00253
 45 Cu    0.01614    0.00485   -0.00740
 46 Cu    0.00995    0.00586   -0.00611
 47 Cu    0.01152   -0.00132   -0.00440
 48 H     0.06832    0.01503    0.09413
 49 H    -0.41763    0.07891   -0.24652
 50 H     0.06888    0.05044    0.03347
 51 H    -0.00981    0.02182   -0.00125
 52 H    -0.00500    0.00927    0.00416
 53 H     0.00326   -0.00510    0.02100
 54 H    -0.00997   -0.00591    0.00476
 55 H     0.00110    0.01444    0.00218
 56 H    -0.02403    0.01062   -0.00281
 57 H     0.00677   -0.00120    0.00137
 58 H     0.00176   -0.00222    0.00171
 59 H     0.00132   -0.00106    0.00739
 60 H    -0.00616   -0.00923   -0.00683
 61 H     0.00281   -0.00260    0.00078
 62 H     0.00591   -0.00044    0.00431
 63 H    -0.02461    0.02646    0.01119
 64 H     0.00005   -0.00117    0.00232
 65 H     0.00179    0.00189    0.00454
 66 O     0.01724    0.06150    0.03600
 67 O    -0.01051   -0.00075    0.00482
 68 O     0.00300   -0.01199    0.01852
 69 O    -0.00099   -0.01819   -0.00028
 70 O     0.00432   -0.00231    0.00598
 71 O     0.00273   -0.00261    0.00051
 72 O    -0.00043    0.00702    0.00952
 73 O    -0.00016    0.00053    0.00249

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Cu    Cu    Cu|  
 |   H|    H       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     1.163747    1.464974   14.198817    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453430    3.678434   14.179773    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.760361    1.466620   14.202225    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029670    3.679897   14.197457    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.331609    4.380826   16.368520    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.060221    2.181813   16.358016    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736961    4.411827   16.260540    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.487388    2.173584   16.280146    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740709    5.913626   14.190813    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025074    8.130541   14.187588    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306100    5.886142   14.216478    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588894    8.137929   14.178831    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601278    6.627852   16.270288    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310255    8.826656   16.289493    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031887    6.616923   16.302895    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309294    1.452449   14.194501    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593746    3.684224   14.177492    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195371    4.415905   16.246103    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.636292    2.158994   16.308225    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167338    5.913838   14.183346    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457229    8.132859   14.175848    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.747789    8.855481   16.266193    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457032    6.637534   16.290737    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.174743    8.847016   16.251801    ( 0.0000,  0.0000,  0.0000)
  48 H      0.402691    1.860710   19.697982    ( 0.0000,  0.0000,  0.0000)
  49 H      6.681884    3.013613   17.356214    ( 0.0000,  0.0000,  0.0000)
  50 H      6.697394    2.552888   20.034184    ( 0.0000,  0.0000,  0.0000)
  51 H      3.009844    4.603911   19.659233    ( 0.0000,  0.0000,  0.0000)
  52 H      4.189930    4.449860   18.596050    ( 0.0000,  0.0000,  0.0000)
  53 H      0.745481    3.981286   19.664604    ( 0.0000,  0.0000,  0.0000)
  54 H      1.380831    4.916657   18.536351    ( 0.0000,  0.0000,  0.0000)
  55 H      4.776442    1.489453   20.287937    ( 0.0000,  0.0000,  0.0000)
  56 H      4.673662    3.066100   20.319545    ( 0.0000,  0.0000,  0.0000)
  57 H      0.370145    6.172197   19.673925    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357106    7.072795   18.574322    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095715    6.814202   20.118433    ( 0.0000,  0.0000,  0.0000)
  60 H      3.026870    9.000302   19.661661    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199387    8.945646   18.582085    ( 0.0000,  0.0000,  0.0000)
  62 H      0.810181    8.464357   19.707510    ( 0.0000,  0.0000,  0.0000)
  63 H      1.366711    9.340582   18.535175    ( 0.0000,  0.0000,  0.0000)
  64 H      4.661516    5.879316   20.070980    ( 0.0000,  0.0000,  0.0000)
  65 H      4.596994    7.606588   20.076696    ( 0.0000,  0.0000,  0.0000)
  66 O      7.614091    2.719834   19.606301    ( 0.0000,  0.0000,  0.0000)
  67 O      4.027955    4.538854   19.582798    ( 0.0000,  0.0000,  0.0000)
  68 O      1.371837    0.383627   19.540879    ( 0.0000,  0.0000,  0.0000)
  69 O      5.207934    2.300864   20.672922    ( 0.0000,  0.0000,  0.0000)
  70 O      7.494874    7.018760   19.572348    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041959    8.896875   19.574447    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329200    4.853819   19.538294    ( 0.0000,  0.0000,  0.0000)
  73 O      5.098673    6.752579   20.456402    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:39:06  -5.88   +inf  -270.265175    2             
iter:   2  23:40:09  -6.29  -4.11  -270.264942    2             
iter:   3  23:41:13  -6.92  -4.26  -270.264884    2             
iter:   4  23:42:17  -6.42  -4.66  -270.264824    2             
iter:   5  23:43:20  -8.01  -5.19  -270.264820    2             

Converged after 5 iterations.

Dipole moment: (39.937584, -3.059941, 0.060612) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.943925
Potential:     +456.605000
External:        +0.000000
XC:            -127.639212
Entropy (-ST):   -0.519158
Local:          +10.972897
--------------------------
Free energy:   -270.524399
Extrapolated:  -270.264820

Fermi level: -2.27570

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53353    0.23236
  0   296     -2.50222    0.22649
  0   297     -2.35950    0.17451
  0   298     -2.03531    0.02072

  1   295     -2.61020    0.24149
  1   296     -2.55667    0.23580
  1   297     -2.45356    0.21388
  1   298     -2.38019    0.18495



Forces in eV/Ang:
  0 Cu    0.00214   -0.00436    0.03607
  1 Cu   -0.00467   -0.00218    0.05054
  2 Cu    0.00272   -0.00178    0.03948
  3 Cu    0.00051   -0.00165    0.02974
  4 Cu    0.01026   -0.01578   -0.05456
  5 Cu    0.00825    0.00934    0.03453
  6 Cu   -0.01220   -0.03166   -0.04435
  7 Cu    0.00200   -0.01994   -0.06218
  8 Cu    0.00706   -0.00134    0.00095
  9 Cu    0.00703   -0.00271   -0.00573
 10 Cu    0.01524    0.00201    0.00647
 11 Cu   -0.00026   -0.00168   -0.01152
 12 Cu   -0.00387    0.04247   -0.03536
 13 Cu    0.03984    0.01580    0.03051
 14 Cu    0.00123    0.00175   -0.00854
 15 Cu    0.01896   -0.00005   -0.00341
 16 Cu   -0.00218    0.00312    0.04842
 17 Cu    0.00813   -0.00158    0.03989
 18 Cu    0.00639    0.00504    0.03277
 19 Cu   -0.01001    0.00023    0.04076
 20 Cu   -0.00546   -0.06166   -0.01365
 21 Cu    0.01380   -0.00804   -0.03820
 22 Cu   -0.01660    0.01124   -0.07074
 23 Cu    0.00439   -0.00178   -0.00190
 24 Cu    0.00508   -0.00053   -0.00549
 25 Cu    0.00325   -0.00176   -0.00232
 26 Cu    0.00603   -0.00174   -0.00530
 27 Cu    0.01071   -0.00103   -0.00479
 28 Cu    0.01250   -0.00646   -0.00740
 29 Cu    0.00425    0.00336   -0.00617
 30 Cu   -0.00368    0.00122    0.04816
 31 Cu    0.00457   -0.00058    0.04109
 32 Cu    0.01457   -0.00055   -0.07803
 33 Cu    0.01562   -0.03153   -0.10196
 34 Cu    0.00640   -0.00180   -0.00051
 35 Cu    0.00679   -0.00271   -0.00173
 36 Cu    0.01840    0.00708   -0.01443
 37 Cu    0.03480   -0.00202    0.01417
 38 Cu   -0.00155    0.00360    0.04237
 39 Cu    0.00349    0.00588    0.05029
 40 Cu   -0.00028   -0.01489   -0.07501
 41 Cu    0.01728   -0.02484   -0.07849
 42 Cu    0.01127   -0.00620   -0.03924
 43 Cu    0.00430    0.00152   -0.00566
 44 Cu    0.00608   -0.00054   -0.00307
 45 Cu    0.01634    0.00563   -0.00465
 46 Cu    0.00955    0.00573   -0.00403
 47 Cu    0.01083   -0.00049   -0.00155
 48 H     0.06125    0.02654    0.09281
 49 H    -0.41779    0.07921   -0.24647
 50 H     0.06386    0.04963    0.03598
 51 H    -0.01071    0.02128   -0.00103
 52 H    -0.00510    0.00906    0.00409
 53 H     0.00305   -0.00495    0.02145
 54 H    -0.01004   -0.00617    0.00569
 55 H    -0.00174    0.00857   -0.00015
 56 H    -0.01915    0.00397    0.00050
 57 H     0.00683   -0.00155    0.00160
 58 H     0.00181   -0.00223    0.00309
 59 H     0.00119   -0.00114    0.00736
 60 H    -0.00454   -0.00930   -0.00661
 61 H     0.00300   -0.00267    0.00080
 62 H     0.00468   -0.00239    0.00494
 63 H    -0.02439    0.02634    0.01269
 64 H     0.00012   -0.00081    0.00285
 65 H     0.00161    0.00197    0.00425
 66 O     0.03006    0.04951    0.03388
 67 O    -0.00971    0.00132    0.00432
 68 O     0.00384   -0.00766    0.01636
 69 O    -0.00517   -0.00446    0.00006
 70 O     0.00382   -0.00178    0.00422
 71 O     0.00021   -0.00291   -0.00029
 72 O     0.00014    0.00632    0.00835
 73 O     0.00003    0.00005    0.00305

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Cu    Cu    Cu|  
 |   H|    H       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     1.163758    1.464981   14.198805    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453430    3.678446   14.179773    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.760362    1.466627   14.202237    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029677    3.679906   14.197484    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.331645    4.380758   16.368635    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.060204    2.181800   16.358043    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736974    4.411827   16.260560    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.487394    2.173598   16.280169    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740711    5.913632   14.190830    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025069    8.130544   14.187592    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306094    5.886129   14.216502    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588888    8.137938   14.178832    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601264    6.627832   16.270310    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310252    8.826651   16.289500    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031897    6.616907   16.302914    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309285    1.452461   14.194494    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593736    3.684239   14.177496    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195366    4.415911   16.246120    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.636329    2.158985   16.308191    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167330    5.913850   14.183345    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457231    8.132871   14.175846    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.747784    8.855485   16.266220    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457029    6.637535   16.290756    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.174752    8.847012   16.251822    ( 0.0000,  0.0000,  0.0000)
  48 H      0.402961    1.860589   19.698070    ( 0.0000,  0.0000,  0.0000)
  49 H      6.681947    3.013387   17.356313    ( 0.0000,  0.0000,  0.0000)
  50 H      6.697567    2.552903   20.034079    ( 0.0000,  0.0000,  0.0000)
  51 H      3.009878    4.603843   19.659226    ( 0.0000,  0.0000,  0.0000)
  52 H      4.189960    4.449619   18.596085    ( 0.0000,  0.0000,  0.0000)
  53 H      0.745522    3.981322   19.664477    ( 0.0000,  0.0000,  0.0000)
  54 H      1.380909    4.916808   18.536313    ( 0.0000,  0.0000,  0.0000)
  55 H      4.776611    1.489488   20.287934    ( 0.0000,  0.0000,  0.0000)
  56 H      4.673710    3.066089   20.319542    ( 0.0000,  0.0000,  0.0000)
  57 H      0.370134    6.172250   19.673909    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357096    7.072803   18.574262    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095719    6.814192   20.118410    ( 0.0000,  0.0000,  0.0000)
  60 H      3.026825    9.000284   19.661617    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199400    8.945720   18.582109    ( 0.0000,  0.0000,  0.0000)
  62 H      0.810137    8.464382   19.707488    ( 0.0000,  0.0000,  0.0000)
  63 H      1.366602    9.340638   18.535167    ( 0.0000,  0.0000,  0.0000)
  64 H      4.661570    5.879228   20.070906    ( 0.0000,  0.0000,  0.0000)
  65 H      4.596966    7.606550   20.076712    ( 0.0000,  0.0000,  0.0000)
  66 O      7.613983    2.720065   19.606321    ( 0.0000,  0.0000,  0.0000)
  67 O      4.027950    4.538403   19.582853    ( 0.0000,  0.0000,  0.0000)
  68 O      1.371864    0.383500   19.540921    ( 0.0000,  0.0000,  0.0000)
  69 O      5.208207    2.300612   20.672845    ( 0.0000,  0.0000,  0.0000)
  70 O      7.494821    7.018767   19.572336    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041983    8.896915   19.574470    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329217    4.853887   19.538277    ( 0.0000,  0.0000,  0.0000)
  73 O      5.098641    6.752509   20.456334    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:46:16  -6.42   +inf  -270.264961    2             
iter:   2  23:47:20  -6.29  -4.14  -270.264804    2             
iter:   3  23:48:23  -7.20  -4.23  -270.264758    2             
iter:   4  23:49:27  -7.09  -5.10  -270.264765    2             
iter:   5  23:50:30  -8.31  -5.15  -270.264759    2             

Converged after 5 iterations.

Dipole moment: (39.943629, -3.067483, 0.060394) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.958953
Potential:     +456.615478
External:        +0.000000
XC:            -127.634817
Entropy (-ST):   -0.519157
Local:          +10.973111
--------------------------
Free energy:   -270.524337
Extrapolated:  -270.264759

Fermi level: -2.27595

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53379    0.23237
  0   296     -2.50245    0.22649
  0   297     -2.35974    0.17451
  0   298     -2.03557    0.02072

  1   295     -2.61046    0.24149
  1   296     -2.55692    0.23580
  1   297     -2.45381    0.21388
  1   298     -2.38044    0.18495



Forces in eV/Ang:
  0 Cu    0.00196   -0.00456    0.03576
  1 Cu   -0.00460   -0.00216    0.05072
  2 Cu    0.00256   -0.00235    0.03894
  3 Cu    0.00040   -0.00158    0.02949
  4 Cu    0.01055   -0.01579   -0.05413
  5 Cu    0.00847    0.00937    0.03489
  6 Cu   -0.01255   -0.03160   -0.04394
  7 Cu    0.00204   -0.01976   -0.06171
  8 Cu    0.00732   -0.00146    0.00149
  9 Cu    0.00718   -0.00288   -0.00550
 10 Cu    0.01518    0.00193    0.00652
 11 Cu   -0.00008   -0.00141   -0.01171
 12 Cu   -0.00369    0.04261   -0.03553
 13 Cu    0.03989    0.01604    0.03011
 14 Cu    0.00137    0.00202   -0.00847
 15 Cu    0.01840   -0.00035   -0.00334
 16 Cu   -0.00184    0.00328    0.04830
 17 Cu    0.00872   -0.00149    0.03927
 18 Cu    0.00593    0.00526    0.03255
 19 Cu   -0.01003    0.00034    0.04042
 20 Cu   -0.00531   -0.06171   -0.01324
 21 Cu    0.01394   -0.00825   -0.03749
 22 Cu   -0.01672    0.01136   -0.07047
 23 Cu    0.00496   -0.00177   -0.00171
 24 Cu    0.00503   -0.00077   -0.00515
 25 Cu    0.00322   -0.00178   -0.00182
 26 Cu    0.00591   -0.00216   -0.00480
 27 Cu    0.01053   -0.00111   -0.00492
 28 Cu    0.01290   -0.00708   -0.00788
 29 Cu    0.00459    0.00314   -0.00640
 30 Cu   -0.00333    0.00107    0.04784
 31 Cu    0.00461   -0.00068    0.04081
 32 Cu    0.01431   -0.00065   -0.07802
 33 Cu    0.01567   -0.03137   -0.10170
 34 Cu    0.00621   -0.00176   -0.00068
 35 Cu    0.00652   -0.00242   -0.00138
 36 Cu    0.01810    0.00706   -0.01417
 37 Cu    0.03540   -0.00196    0.01453
 38 Cu   -0.00142    0.00407    0.04166
 39 Cu    0.00295    0.00577    0.04947
 40 Cu   -0.00044   -0.01501   -0.07519
 41 Cu    0.01728   -0.02481   -0.07805
 42 Cu    0.01124   -0.00620   -0.03930
 43 Cu    0.00378    0.00156   -0.00517
 44 Cu    0.00628   -0.00033   -0.00242
 45 Cu    0.01569    0.00526   -0.00500
 46 Cu    0.00943    0.00604   -0.00400
 47 Cu    0.01111   -0.00047   -0.00124
 48 H     0.05107    0.04365    0.09073
 49 H    -0.41788    0.07982   -0.24661
 50 H     0.05648    0.04845    0.03974
 51 H    -0.01149    0.02076   -0.00084
 52 H    -0.00525    0.00903    0.00444
 53 H     0.00246   -0.00491    0.02203
 54 H    -0.01014   -0.00639    0.00694
 55 H    -0.00540    0.00142   -0.00305
 56 H    -0.01297   -0.00435    0.00479
 57 H     0.00703   -0.00220    0.00179
 58 H     0.00187   -0.00231    0.00454
 59 H     0.00119   -0.00128    0.00720
 60 H    -0.00220   -0.00954   -0.00639
 61 H     0.00311   -0.00293    0.00101
 62 H     0.00273   -0.00546    0.00573
 63 H    -0.02406    0.02614    0.01453
 64 H     0.00000   -0.00070    0.00327
 65 H     0.00116    0.00230    0.00369
 66 O     0.05365    0.02904    0.03026
 67 O    -0.00836    0.00518    0.00390
 68 O     0.00559   -0.00212    0.01254
 69 O    -0.01041    0.01568    0.00092
 70 O     0.00319   -0.00096    0.00202
 71 O    -0.00335   -0.00386   -0.00025
 72 O     0.00081    0.00620    0.00669
 73 O     0.00033   -0.00076    0.00341

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Cu    Cu    Cu|  
 |   H|    H       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     1.163772    1.464989   14.198791    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453430    3.678460   14.179774    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.760362    1.466635   14.202251    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029686    3.679918   14.197516    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.331690    4.380675   16.368776    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.060185    2.181785   16.358074    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736989    4.411829   16.260586    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.487398    2.173613   16.280199    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740715    5.913640   14.190849    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025064    8.130545   14.187596    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306088    5.886113   14.216531    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588882    8.137947   14.178834    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601247    6.627809   16.270335    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310251    8.826643   16.289507    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031910    6.616886   16.302937    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309274    1.452474   14.194484    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593723    3.684258   14.177501    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195360    4.415917   16.246143    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.636377    2.158973   16.308151    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167317    5.913864   14.183345    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457234    8.132886   14.175845    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.747774    8.855489   16.266252    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457025    6.637536   16.290779    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.174762    8.847007   16.251848    ( 0.0000,  0.0000,  0.0000)
  48 H      0.403249    1.860515   19.698171    ( 0.0000,  0.0000,  0.0000)
  49 H      6.682032    3.013118   17.356434    ( 0.0000,  0.0000,  0.0000)
  50 H      6.697756    2.552917   20.033964    ( 0.0000,  0.0000,  0.0000)
  51 H      3.009913    4.603751   19.659219    ( 0.0000,  0.0000,  0.0000)
  52 H      4.189997    4.449321   18.596125    ( 0.0000,  0.0000,  0.0000)
  53 H      0.745575    3.981369   19.664324    ( 0.0000,  0.0000,  0.0000)
  54 H      1.381006    4.916993   18.536271    ( 0.0000,  0.0000,  0.0000)
  55 H      4.776803    1.489484   20.287914    ( 0.0000,  0.0000,  0.0000)
  56 H      4.673812    3.066026   20.319563    ( 0.0000,  0.0000,  0.0000)
  57 H      0.370122    6.172311   19.673890    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357084    7.072812   18.574197    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095724    6.814176   20.118379    ( 0.0000,  0.0000,  0.0000)
  60 H      3.026784    9.000261   19.661566    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199419    8.945810   18.582138    ( 0.0000,  0.0000,  0.0000)
  62 H      0.810078    8.464398   19.707466    ( 0.0000,  0.0000,  0.0000)
  63 H      1.366469    9.340706   18.535165    ( 0.0000,  0.0000,  0.0000)
  64 H      4.661636    5.879122   20.070820    ( 0.0000,  0.0000,  0.0000)
  65 H      4.596927    7.606505   20.076726    ( 0.0000,  0.0000,  0.0000)
  66 O      7.613910    2.720302   19.606339    ( 0.0000,  0.0000,  0.0000)
  67 O      4.027949    4.537870   19.582921    ( 0.0000,  0.0000,  0.0000)
  68 O      1.371892    0.383371   19.540968    ( 0.0000,  0.0000,  0.0000)
  69 O      5.208522    2.300380   20.672755    ( 0.0000,  0.0000,  0.0000)
  70 O      7.494754    7.018778   19.572316    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041998    8.896959   19.574496    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329241    4.853968   19.538253    ( 0.0000,  0.0000,  0.0000)
  73 O      5.098604    6.752419   20.456255    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:52:25  -5.81   +inf  -270.264945    2             
iter:   2  23:53:29  -6.39  -4.19  -270.264734    2             
iter:   3  23:54:32  -7.08  -4.27  -270.264688    2             
iter:   4  23:55:36  -6.52  -4.84  -270.264658    2             
iter:   5  23:56:39  -7.62  -5.13  -270.264656    2             

Converged after 5 iterations.

Dipole moment: (39.947358, -3.075080, 0.060345) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -610.027482
Potential:     +456.674149
External:        +0.000000
XC:            -127.624782
Entropy (-ST):   -0.519163
Local:          +10.973040
--------------------------
Free energy:   -270.524238
Extrapolated:  -270.264656

Fermi level: -2.27599

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53385    0.23237
  0   296     -2.50253    0.22649
  0   297     -2.35980    0.17452
  0   298     -2.03559    0.02072

  1   295     -2.61051    0.24149
  1   296     -2.55698    0.23580
  1   297     -2.45387    0.21388
  1   298     -2.38047    0.18494



Forces in eV/Ang:
  0 Cu    0.00200   -0.00421    0.03565
  1 Cu   -0.00472   -0.00225    0.05049
  2 Cu    0.00268   -0.00188    0.03887
  3 Cu    0.00050   -0.00163    0.02943
  4 Cu    0.01047   -0.01601   -0.05418
  5 Cu    0.00854    0.00963    0.03470
  6 Cu   -0.01255   -0.03181   -0.04403
  7 Cu    0.00188   -0.01956   -0.06187
  8 Cu    0.00730   -0.00139    0.00153
  9 Cu    0.00724   -0.00309   -0.00518
 10 Cu    0.01519    0.00199    0.00672
 11 Cu   -0.00028   -0.00184   -0.01135
 12 Cu   -0.00424    0.04331   -0.03591
 13 Cu    0.04000    0.01573    0.03039
 14 Cu    0.00142    0.00185   -0.00841
 15 Cu    0.01907   -0.00033   -0.00393
 16 Cu   -0.00203    0.00293    0.04811
 17 Cu    0.00859   -0.00144    0.03917
 18 Cu    0.00603    0.00488    0.03242
 19 Cu   -0.01012    0.00035    0.04027
 20 Cu   -0.00548   -0.06148   -0.01329
 21 Cu    0.01378   -0.00846   -0.03753
 22 Cu   -0.01667    0.01108   -0.07049
 23 Cu    0.00462   -0.00186   -0.00143
 24 Cu    0.00496   -0.00047   -0.00477
 25 Cu    0.00316   -0.00178   -0.00163
 26 Cu    0.00600   -0.00183   -0.00454
 27 Cu    0.01064   -0.00110   -0.00449
 28 Cu    0.01244   -0.00673   -0.00750
 29 Cu    0.00435    0.00324   -0.00596
 30 Cu   -0.00351    0.00140    0.04775
 31 Cu    0.00463   -0.00070    0.04070
 32 Cu    0.01440   -0.00034   -0.07806
 33 Cu    0.01576   -0.03162   -0.10183
 34 Cu    0.00622   -0.00174   -0.00027
 35 Cu    0.00672   -0.00286   -0.00111
 36 Cu    0.01843    0.00718   -0.01445
 37 Cu    0.03454   -0.00210    0.01408
 38 Cu   -0.00135    0.00366    0.04165
 39 Cu    0.00318    0.00584    0.04951
 40 Cu   -0.00023   -0.01471   -0.07515
 41 Cu    0.01725   -0.02458   -0.07817
 42 Cu    0.01133   -0.00642   -0.03923
 43 Cu    0.00422    0.00140   -0.00482
 44 Cu    0.00631   -0.00030   -0.00223
 45 Cu    0.01614    0.00531   -0.00489
 46 Cu    0.00966    0.00589   -0.00392
 47 Cu    0.01113   -0.00076   -0.00175
 48 H     0.04265    0.05815    0.08949
 49 H    -0.41809    0.07989   -0.24672
 50 H     0.04883    0.04796    0.04310
 51 H    -0.01202    0.01959   -0.00078
 52 H    -0.00528    0.00746    0.00481
 53 H     0.00167   -0.00444    0.02240
 54 H    -0.01004   -0.00590    0.00779
 55 H    -0.00712   -0.00436   -0.00554
 56 H    -0.00835   -0.01012    0.00722
 57 H     0.00707   -0.00249    0.00187
 58 H     0.00183   -0.00238    0.00559
 59 H     0.00100   -0.00146    0.00691
 60 H    -0.00073   -0.00983   -0.00629
 61 H     0.00347   -0.00275    0.00114
 62 H     0.00102   -0.00811    0.00638
 63 H    -0.02418    0.02573    0.01646
 64 H     0.00047   -0.00007    0.00370
 65 H     0.00105    0.00212    0.00331
 66 O     0.06449    0.02130    0.03012
 67 O    -0.00836    0.00005    0.00308
 68 O     0.00468    0.00166    0.01108
 69 O    -0.00994    0.02417   -0.00062
 70 O     0.00313   -0.00099    0.00186
 71 O    -0.00397   -0.00347   -0.00130
 72 O     0.00159    0.00735    0.00547
 73 O     0.00005   -0.00149    0.00271

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Cu    Cu    Cu|  
 |   H|    H       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     1.163789    1.464999   14.198777    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453430    3.678475   14.179776    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.760362    1.466644   14.202268    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029697    3.679930   14.197553    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.331740    4.380579   16.368940    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.060164    2.181766   16.358111    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737009    4.411829   16.260617    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.487403    2.173630   16.280233    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740720    5.913650   14.190871    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025058    8.130548   14.187603    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306081    5.886095   14.216567    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588875    8.137958   14.178839    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601227    6.627783   16.270367    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310251    8.826633   16.289516    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031926    6.616860   16.302966    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309262    1.452490   14.194472    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593708    3.684278   14.177508    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195355    4.415923   16.246171    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.636431    2.158957   16.308105    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167303    5.913881   14.183347    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457238    8.132905   14.175847    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.747761    8.855491   16.266288    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457020    6.637538   16.290806    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.174775    8.846999   16.251878    ( 0.0000,  0.0000,  0.0000)
  48 H      0.403513    1.860569   19.698280    ( 0.0000,  0.0000,  0.0000)
  49 H      6.682140    3.012804   17.356580    ( 0.0000,  0.0000,  0.0000)
  50 H      6.697922    2.552929   20.033856    ( 0.0000,  0.0000,  0.0000)
  51 H      3.009948    4.603629   19.659212    ( 0.0000,  0.0000,  0.0000)
  52 H      4.190040    4.448957   18.596172    ( 0.0000,  0.0000,  0.0000)
  53 H      0.745637    3.981430   19.664148    ( 0.0000,  0.0000,  0.0000)
  54 H      1.381122    4.917218   18.536231    ( 0.0000,  0.0000,  0.0000)
  55 H      4.777012    1.489410   20.287860    ( 0.0000,  0.0000,  0.0000)
  56 H      4.673997    3.065879   20.319623    ( 0.0000,  0.0000,  0.0000)
  57 H      0.370107    6.172378   19.673869    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357068    7.072821   18.574133    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095729    6.814155   20.118338    ( 0.0000,  0.0000,  0.0000)
  60 H      3.026756    9.000230   19.661506    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199446    8.945916   18.582172    ( 0.0000,  0.0000,  0.0000)
  62 H      0.809994    8.464389   19.707448    ( 0.0000,  0.0000,  0.0000)
  63 H      1.366311    9.340784   18.535179    ( 0.0000,  0.0000,  0.0000)
  64 H      4.661718    5.878999   20.070725    ( 0.0000,  0.0000,  0.0000)
  65 H      4.596878    7.606453   20.076736    ( 0.0000,  0.0000,  0.0000)
  66 O      7.613934    2.720506   19.606353    ( 0.0000,  0.0000,  0.0000)
  67 O      4.027955    4.537225   19.582999    ( 0.0000,  0.0000,  0.0000)
  68 O      1.371917    0.383259   19.541011    ( 0.0000,  0.0000,  0.0000)
  69 O      5.208883    2.300215   20.672644    ( 0.0000,  0.0000,  0.0000)
  70 O      7.494672    7.018792   19.572286    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041999    8.897008   19.574522    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329277    4.854069   19.538216    ( 0.0000,  0.0000,  0.0000)
  73 O      5.098559    6.752307   20.456160    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:59:36  -6.12   +inf  -270.264722    2             
iter:   2  00:00:40  -6.54  -4.27  -270.264576    2             
iter:   3  00:01:43  -7.30  -4.34  -270.264553    2             
iter:   4  00:02:47  -6.98  -4.97  -270.264537    2             
iter:   5  00:03:51  -7.68  -5.27  -270.264539    2             

Converged after 5 iterations.

Dipole moment: (39.946984, -3.082906, 0.060189) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -610.019386
Potential:     +456.664019
External:        +0.000000
XC:            -127.623802
Entropy (-ST):   -0.519163
Local:          +10.974212
--------------------------
Free energy:   -270.524121
Extrapolated:  -270.264539

Fermi level: -2.27602

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53389    0.23237
  0   296     -2.50257    0.22650
  0   297     -2.35983    0.17452
  0   298     -2.03562    0.02072

  1   295     -2.61052    0.24149
  1   296     -2.55700    0.23580
  1   297     -2.45391    0.21389
  1   298     -2.38050    0.18494



Forces in eV/Ang:
  0 Cu    0.00202   -0.00436    0.03608
  1 Cu   -0.00469   -0.00222    0.05092
  2 Cu    0.00267   -0.00202    0.03930
  3 Cu    0.00049   -0.00160    0.02985
  4 Cu    0.01049   -0.01588   -0.05385
  5 Cu    0.00855    0.00951    0.03491
  6 Cu   -0.01257   -0.03165   -0.04378
  7 Cu    0.00187   -0.01971   -0.06162
  8 Cu    0.00717   -0.00150    0.00137
  9 Cu    0.00726   -0.00288   -0.00539
 10 Cu    0.01526    0.00197    0.00643
 11 Cu   -0.00032   -0.00171   -0.01159
 12 Cu   -0.00437    0.04322   -0.03659
 13 Cu    0.04044    0.01585    0.02966
 14 Cu    0.00146    0.00214   -0.00897
 15 Cu    0.01898   -0.00045   -0.00446
 16 Cu   -0.00203    0.00307    0.04855
 17 Cu    0.00853   -0.00146    0.03963
 18 Cu    0.00605    0.00504    0.03287
 19 Cu   -0.01010    0.00033    0.04073
 20 Cu   -0.00548   -0.06163   -0.01297
 21 Cu    0.01377   -0.00833   -0.03720
 22 Cu   -0.01670    0.01124   -0.07020
 23 Cu    0.00451   -0.00182   -0.00176
 24 Cu    0.00503   -0.00065   -0.00497
 25 Cu    0.00318   -0.00167   -0.00195
 26 Cu    0.00603   -0.00200   -0.00471
 27 Cu    0.01073   -0.00097   -0.00534
 28 Cu    0.01255   -0.00690   -0.00824
 29 Cu    0.00424    0.00318   -0.00652
 30 Cu   -0.00351    0.00125    0.04817
 31 Cu    0.00461   -0.00068    0.04111
 32 Cu    0.01440   -0.00050   -0.07783
 33 Cu    0.01574   -0.03146   -0.10158
 34 Cu    0.00630   -0.00188   -0.00044
 35 Cu    0.00677   -0.00276   -0.00130
 36 Cu    0.01852    0.00728   -0.01509
 37 Cu    0.03429   -0.00212    0.01393
 38 Cu   -0.00137    0.00378    0.04210
 39 Cu    0.00320    0.00582    0.04997
 40 Cu   -0.00026   -0.01481   -0.07484
 41 Cu    0.01726   -0.02473   -0.07790
 42 Cu    0.01136   -0.00626   -0.03891
 43 Cu    0.00434    0.00147   -0.00505
 44 Cu    0.00623   -0.00062   -0.00245
 45 Cu    0.01619    0.00502   -0.00572
 46 Cu    0.00973    0.00579   -0.00457
 47 Cu    0.01101   -0.00087   -0.00222
 48 H     0.03749    0.06790    0.08830
 49 H    -0.41830    0.08040   -0.24703
 50 H     0.04432    0.04714    0.04556
 51 H    -0.01214    0.01855   -0.00066
 52 H    -0.00543    0.00661    0.00540
 53 H     0.00126   -0.00460    0.02288
 54 H    -0.00992   -0.00579    0.00842
 55 H    -0.00757   -0.00570   -0.00602
 56 H    -0.00671   -0.01152    0.00839
 57 H     0.00717   -0.00293    0.00199
 58 H     0.00171   -0.00237    0.00633
 59 H     0.00080   -0.00172    0.00667
 60 H    -0.00013   -0.00986   -0.00602
 61 H     0.00360   -0.00282    0.00118
 62 H     0.00020   -0.00933    0.00673
 63 H    -0.02408    0.02580    0.01797
 64 H     0.00034   -0.00021    0.00401
 65 H     0.00077    0.00176    0.00288
 66 O     0.08567    0.00468    0.02735
 67 O    -0.00813    0.00204    0.00186
 68 O     0.00579    0.00576    0.00760
 69 O    -0.01193    0.03542   -0.00038
 70 O     0.00270   -0.00028    0.00083
 71 O    -0.00563   -0.00378   -0.00113
 72 O     0.00250    0.00824    0.00415
 73 O     0.00000   -0.00213    0.00268

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Cu    Cu    Cu|  
 |   H|    H       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     1.163809    1.465009   14.198762    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453429    3.678492   14.179780    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.760361    1.466654   14.202285    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029709    3.679944   14.197595    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.331796    4.380471   16.369125    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.060143    2.181742   16.358149    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737032    4.411831   16.260652    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.487409    2.173646   16.280267    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740725    5.913661   14.190894    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025052    8.130551   14.187612    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306074    5.886076   14.216607    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588868    8.137969   14.178847    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601204    6.627753   16.270400    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310251    8.826620   16.289523    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031945    6.616829   16.302997    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309249    1.452507   14.194459    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593693    3.684301   14.177517    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195349    4.415931   16.246199    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.636490    2.158937   16.308051    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167288    5.913899   14.183351    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457242    8.132926   14.175850    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.747747    8.855491   16.266325    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457014    6.637540   16.290833    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.174790    8.846989   16.251909    ( 0.0000,  0.0000,  0.0000)
  48 H      0.403724    1.860815   19.698389    ( 0.0000,  0.0000,  0.0000)
  49 H      6.682279    3.012448   17.356752    ( 0.0000,  0.0000,  0.0000)
  50 H      6.698038    2.552933   20.033769    ( 0.0000,  0.0000,  0.0000)
  51 H      3.009981    4.603469   19.659207    ( 0.0000,  0.0000,  0.0000)
  52 H      4.190089    4.448521   18.596229    ( 0.0000,  0.0000,  0.0000)
  53 H      0.745707    3.981504   19.663950    ( 0.0000,  0.0000,  0.0000)
  54 H      1.381261    4.917485   18.536197    ( 0.0000,  0.0000,  0.0000)
  55 H      4.777239    1.489253   20.287767    ( 0.0000,  0.0000,  0.0000)
  56 H      4.674281    3.065634   20.319728    ( 0.0000,  0.0000,  0.0000)
  57 H      0.370092    6.172449   19.673845    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357047    7.072832   18.574075    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095732    6.814126   20.118285    ( 0.0000,  0.0000,  0.0000)
  60 H      3.026746    9.000193   19.661441    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199483    8.946040   18.582212    ( 0.0000,  0.0000,  0.0000)
  62 H      0.809881    8.464348   19.707436    ( 0.0000,  0.0000,  0.0000)
  63 H      1.366128    9.340873   18.535218    ( 0.0000,  0.0000,  0.0000)
  64 H      4.661816    5.878860   20.070621    ( 0.0000,  0.0000,  0.0000)
  65 H      4.596816    7.606391   20.076740    ( 0.0000,  0.0000,  0.0000)
  66 O      7.614180    2.720582   19.606349    ( 0.0000,  0.0000,  0.0000)
  67 O      4.027969    4.536472   19.583079    ( 0.0000,  0.0000,  0.0000)
  68 O      1.371944    0.383188   19.541032    ( 0.0000,  0.0000,  0.0000)
  69 O      5.209285    2.300186   20.672510    ( 0.0000,  0.0000,  0.0000)
  70 O      7.494571    7.018812   19.572240    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041977    8.897063   19.574547    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329331    4.854195   19.538157    ( 0.0000,  0.0000,  0.0000)
  73 O      5.098505    6.752167   20.456049    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:05:42  -6.11   +inf  -270.264624    2             
iter:   2  00:06:46  -6.38  -4.17  -270.264467    2             
iter:   3  00:07:49  -7.15  -4.26  -270.264433    2             
iter:   4  00:08:53  -7.10  -4.90  -270.264426    2             
iter:   5  00:09:57  -7.36  -5.17  -270.264420    2             
iter:   6  00:11:00  -8.49  -5.13  -270.264422    2             

Converged after 6 iterations.

Dipole moment: (39.935413, -3.090128, 0.060117) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -610.035539
Potential:     +456.677525
External:        +0.000000
XC:            -127.622277
Entropy (-ST):   -0.519170
Local:          +10.975454
--------------------------
Free energy:   -270.524007
Extrapolated:  -270.264422

Fermi level: -2.27607

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53393    0.23237
  0   296     -2.50263    0.22650
  0   297     -2.35988    0.17452
  0   298     -2.03565    0.02071

  1   295     -2.61059    0.24149
  1   296     -2.55708    0.23581
  1   297     -2.45399    0.21390
  1   298     -2.38054    0.18494



Forces in eV/Ang:
  0 Cu    0.00204   -0.00434    0.03586
  1 Cu   -0.00470   -0.00221    0.05075
  2 Cu    0.00265   -0.00203    0.03910
  3 Cu    0.00052   -0.00156    0.02963
  4 Cu    0.01056   -0.01582   -0.05361
  5 Cu    0.00862    0.00955    0.03500
  6 Cu   -0.01271   -0.03162   -0.04363
  7 Cu    0.00187   -0.01968   -0.06149
  8 Cu    0.00716   -0.00159    0.00208
  9 Cu    0.00738   -0.00281   -0.00466
 10 Cu    0.01525    0.00196    0.00706
 11 Cu   -0.00032   -0.00170   -0.01084
 12 Cu   -0.00445    0.04251   -0.03609
 13 Cu    0.04071    0.01596    0.02955
 14 Cu    0.00170    0.00240   -0.00855
 15 Cu    0.01915   -0.00051   -0.00489
 16 Cu   -0.00204    0.00304    0.04835
 17 Cu    0.00858   -0.00143    0.03944
 18 Cu    0.00602    0.00502    0.03270
 19 Cu   -0.01014    0.00035    0.04052
 20 Cu   -0.00548   -0.06163   -0.01276
 21 Cu    0.01373   -0.00839   -0.03692
 22 Cu   -0.01673    0.01127   -0.07001
 23 Cu    0.00450   -0.00191   -0.00105
 24 Cu    0.00503   -0.00067   -0.00419
 25 Cu    0.00314   -0.00164   -0.00127
 26 Cu    0.00606   -0.00206   -0.00389
 27 Cu    0.01075   -0.00085   -0.00509
 28 Cu    0.01252   -0.00706   -0.00808
 29 Cu    0.00412    0.00316   -0.00593
 30 Cu   -0.00351    0.00128    0.04795
 31 Cu    0.00459   -0.00069    0.04087
 32 Cu    0.01435   -0.00053   -0.07774
 33 Cu    0.01581   -0.03141   -0.10138
 34 Cu    0.00633   -0.00189    0.00033
 35 Cu    0.00674   -0.00281   -0.00047
 36 Cu    0.01855    0.00744   -0.01525
 37 Cu    0.03410   -0.00224    0.01327
 38 Cu   -0.00132    0.00380    0.04187
 39 Cu    0.00317    0.00580    0.04976
 40 Cu   -0.00026   -0.01481   -0.07470
 41 Cu    0.01725   -0.02476   -0.07767
 42 Cu    0.01142   -0.00627   -0.03876
 43 Cu    0.00441    0.00149   -0.00431
 44 Cu    0.00620   -0.00063   -0.00162
 45 Cu    0.01630    0.00472   -0.00554
 46 Cu    0.00987    0.00587   -0.00415
 47 Cu    0.01099   -0.00119   -0.00218
 48 H     0.03983    0.06319    0.08822
 49 H    -0.41884    0.08156   -0.24781
 50 H     0.04604    0.04727    0.04502
 51 H    -0.01135    0.01823   -0.00082
 52 H    -0.00574    0.00742    0.00567
 53 H     0.00116   -0.00449    0.02337
 54 H    -0.00999   -0.00610    0.00809
 55 H    -0.00512   -0.00071   -0.00303
 56 H    -0.01096   -0.00550    0.00603
 57 H     0.00723   -0.00326    0.00207
 58 H     0.00151   -0.00227    0.00626
 59 H     0.00056   -0.00183    0.00648
 60 H    -0.00131   -0.00969   -0.00558
 61 H     0.00374   -0.00335    0.00091
 62 H     0.00162   -0.00790    0.00647
 63 H    -0.02344    0.02547    0.01790
 64 H    -0.00071   -0.00123    0.00387
 65 H     0.00065    0.00123    0.00237
 66 O     0.08569    0.00244    0.02556
 67 O    -0.00810    0.01299    0.00002
 68 O     0.00630    0.00290    0.00712
 69 O    -0.01290    0.02324    0.00164
 70 O     0.00296    0.00034   -0.00012
 71 O    -0.00445   -0.00492   -0.00047
 72 O     0.00174    0.00771    0.00404
 73 O     0.00110   -0.00002    0.00348

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       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Cu    Cu    Cu|  
 |   H|    H       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     1.163831    1.465019   14.198751    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453430    3.678511   14.179789    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.760360    1.466666   14.202308    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029723    3.679958   14.197648    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.331858    4.380341   16.369337    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.060122    2.181714   16.358187    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737061    4.411836   16.260692    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.487416    2.173663   16.280299    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740730    5.913673   14.190924    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025045    8.130553   14.187629    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306066    5.886054   14.216658    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588860    8.137982   14.178862    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601180    6.627720   16.270436    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310251    8.826604   16.289527    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031966    6.616792   16.303035    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309234    1.452526   14.194448    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593676    3.684327   14.177533    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195345    4.415942   16.246229    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.636552    2.158910   16.307983    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167271    5.913921   14.183361    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457246    8.132949   14.175861    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.747730    8.855485   16.266362    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457009    6.637542   16.290863    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.174808    8.846974   16.251941    ( 0.0000,  0.0000,  0.0000)
  48 H      0.403887    1.861258   19.698496    ( 0.0000,  0.0000,  0.0000)
  49 H      6.682462    3.012052   17.356954    ( 0.0000,  0.0000,  0.0000)
  50 H      6.698109    2.552929   20.033703    ( 0.0000,  0.0000,  0.0000)
  51 H      3.010019    4.603264   19.659203    ( 0.0000,  0.0000,  0.0000)
  52 H      4.190144    4.448011   18.596299    ( 0.0000,  0.0000,  0.0000)
  53 H      0.745788    3.981596   19.663730    ( 0.0000,  0.0000,  0.0000)
  54 H      1.381427    4.917800   18.536168    ( 0.0000,  0.0000,  0.0000)
  55 H      4.777504    1.489035   20.287647    ( 0.0000,  0.0000,  0.0000)
  56 H      4.674656    3.065316   20.319872    ( 0.0000,  0.0000,  0.0000)
  57 H      0.370075    6.172521   19.673819    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357021    7.072845   18.574023    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095732    6.814087   20.118217    ( 0.0000,  0.0000,  0.0000)
  60 H      3.026749    9.000148   19.661370    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199531    8.946179   18.582255    ( 0.0000,  0.0000,  0.0000)
  62 H      0.809742    8.464277   19.707429    ( 0.0000,  0.0000,  0.0000)
  63 H      1.365920    9.340974   18.535288    ( 0.0000,  0.0000,  0.0000)
  64 H      4.661926    5.878694   20.070509    ( 0.0000,  0.0000,  0.0000)
  65 H      4.596738    7.606316   20.076734    ( 0.0000,  0.0000,  0.0000)
  66 O      7.614695    2.720488   19.606309    ( 0.0000,  0.0000,  0.0000)
  67 O      4.027993    4.535667   19.583150    ( 0.0000,  0.0000,  0.0000)
  68 O      1.371979    0.383148   19.541023    ( 0.0000,  0.0000,  0.0000)
  69 O      5.209732    2.300240   20.672361    ( 0.0000,  0.0000,  0.0000)
  70 O      7.494451    7.018845   19.572168    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041935    8.897116   19.574577    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329403    4.854350   19.538072    ( 0.0000,  0.0000,  0.0000)
  73 O      5.098449    6.752008   20.455925    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:12:58  -5.96   +inf  -270.264383    2             
iter:   2  00:14:01  -7.15  -4.53  -270.264349    2             
iter:   3  00:15:05  -7.60  -4.55  -270.264312    2             

Converged after 3 iterations.

Dipole moment: (39.911995, -3.094114, 0.059623) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.954135
Potential:     +456.602113
External:        +0.000000
XC:            -127.632662
Entropy (-ST):   -0.519159
Local:          +10.979952
--------------------------
Free energy:   -270.523892
Extrapolated:  -270.264312

Fermi level: -2.27629

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53411    0.23236
  0   296     -2.50288    0.22650
  0   297     -2.36004    0.17449
  0   298     -2.03591    0.02072

  1   295     -2.61079    0.24149
  1   296     -2.55729    0.23580
  1   297     -2.45421    0.21390
  1   298     -2.38075    0.18493



Forces in eV/Ang:
  0 Cu    0.00246   -0.00424    0.03756
  1 Cu   -0.00474   -0.00224    0.05093
  2 Cu    0.00313   -0.00067    0.04123
  3 Cu    0.00052   -0.00183    0.03107
  4 Cu    0.00970   -0.01587   -0.05477
  5 Cu    0.00794    0.00929    0.03373
  6 Cu   -0.01127   -0.03131   -0.04497
  7 Cu    0.00162   -0.02062   -0.06298
  8 Cu    0.00595   -0.00129    0.00010
  9 Cu    0.00637   -0.00233   -0.00577
 10 Cu    0.01533    0.00210    0.00596
 11 Cu   -0.00092   -0.00247   -0.01212
 12 Cu   -0.00470    0.04400   -0.03617
 13 Cu    0.04096    0.01434    0.03314
 14 Cu   -0.00023    0.00092   -0.00706
 15 Cu    0.01903    0.00018   -0.00013
 16 Cu   -0.00284    0.00303    0.04940
 17 Cu    0.00684   -0.00181    0.04175
 18 Cu    0.00746    0.00484    0.03388
 19 Cu   -0.00992   -0.00006    0.04229
 20 Cu   -0.00584   -0.06191   -0.01381
 21 Cu    0.01368   -0.00735   -0.03875
 22 Cu   -0.01656    0.01121   -0.07090
 23 Cu    0.00241   -0.00162   -0.00343
 24 Cu    0.00558   -0.00033   -0.00628
 25 Cu    0.00371   -0.00106   -0.00420
 26 Cu    0.00654   -0.00119   -0.00599
 27 Cu    0.01211   -0.00044   -0.00358
 28 Cu    0.01239   -0.00430   -0.00505
 29 Cu    0.00306    0.00404   -0.00500
 30 Cu   -0.00440    0.00125    0.04970
 31 Cu    0.00460   -0.00029    0.04248
 32 Cu    0.01529   -0.00045   -0.07795
 33 Cu    0.01525   -0.03166   -0.10227
 34 Cu    0.00752   -0.00252   -0.00014
 35 Cu    0.00834   -0.00383   -0.00264
 36 Cu    0.02007    0.00608   -0.01261
 37 Cu    0.03364   -0.00342    0.01867
 38 Cu   -0.00194    0.00272    0.04454
 39 Cu    0.00469    0.00614    0.05262
 40 Cu    0.00004   -0.01454   -0.07420
 41 Cu    0.01734   -0.02496   -0.07889
 42 Cu    0.01128   -0.00581   -0.03867
 43 Cu    0.00610    0.00126   -0.00668
 44 Cu    0.00531   -0.00188   -0.00453
 45 Cu    0.01794    0.00627   -0.00312
 46 Cu    0.00976    0.00467   -0.00385
 47 Cu    0.00961    0.00048    0.00051
 48 H     0.05315    0.04830    0.09040
 49 H    -0.41830    0.08011   -0.24687
 50 H     0.05617    0.04733    0.04090
 51 H    -0.01180    0.01427   -0.00070
 52 H    -0.00545    0.00144    0.00510
 53 H     0.00215   -0.00648    0.02292
 54 H    -0.00916   -0.00484    0.00681
 55 H     0.00084    0.00779   -0.00096
 56 H    -0.01569    0.00514    0.00154
 57 H     0.00672   -0.00268    0.00171
 58 H     0.00091   -0.00199    0.00522
 59 H     0.00010   -0.00241    0.00596
 60 H    -0.00383   -0.00901   -0.00564
 61 H     0.00375   -0.00202    0.00143
 62 H     0.00307   -0.00423    0.00536
 63 H    -0.02475    0.02772    0.01667
 64 H     0.00089   -0.00026    0.00487
 65 H     0.00093   -0.00047    0.00255
 66 O     0.10934   -0.00132    0.02616
 67 O    -0.01088   -0.01400   -0.00152
 68 O     0.00513    0.00835    0.00001
 69 O    -0.00065    0.03765   -0.00696
 70 O     0.00189    0.00030    0.00131
 71 O    -0.00339   -0.00050   -0.00241
 72 O     0.00478    0.01326    0.00199
 73 O    -0.00034   -0.00361    0.00131

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Cu    Cu    Cu|  
 |   H|    H       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     1.163845    1.465032   14.198726    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453423    3.678538   14.179796    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.760358    1.466680   14.202327    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029735    3.679968   14.197701    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.331925    4.380198   16.369582    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.060104    2.181668   16.358252    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737082    4.411831   16.260752    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.487424    2.173685   16.280366    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740717    5.913690   14.190941    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025041    8.130559   14.187637    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306062    5.886036   14.216697    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588856    8.138003   14.178870    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601163    6.627687   16.270488    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310250    8.826605   16.289555    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031981    6.616754   16.303088    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309228    1.452542   14.194437    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593671    3.684346   14.177540    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195354    4.415943   16.246282    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.636613    2.158867   16.307943    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167267    5.913943   14.183360    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457243    8.132965   14.175858    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.747725    8.855486   16.266420    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457003    6.637534   16.290898    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.174816    8.846965   16.251998    ( 0.0000,  0.0000,  0.0000)
  48 H      0.404101    1.861820   19.698617    ( 0.0000,  0.0000,  0.0000)
  49 H      6.682713    3.011600   17.357204    ( 0.0000,  0.0000,  0.0000)
  50 H      6.698208    2.552917   20.033630    ( 0.0000,  0.0000,  0.0000)
  51 H      3.010059    4.602973   19.659200    ( 0.0000,  0.0000,  0.0000)
  52 H      4.190207    4.447368   18.596380    ( 0.0000,  0.0000,  0.0000)
  53 H      0.745893    3.981692   19.663481    ( 0.0000,  0.0000,  0.0000)
  54 H      1.381632    4.918183   18.536134    ( 0.0000,  0.0000,  0.0000)
  55 H      4.777867    1.488816   20.287510    ( 0.0000,  0.0000,  0.0000)
  56 H      4.675105    3.065001   20.320024    ( 0.0000,  0.0000,  0.0000)
  57 H      0.370052    6.172600   19.673786    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356982    7.072863   18.573970    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095725    6.814031   20.118126    ( 0.0000,  0.0000,  0.0000)
  60 H      3.026750    9.000102   19.661295    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199595    8.946348   18.582307    ( 0.0000,  0.0000,  0.0000)
  62 H      0.809587    8.464199   19.707420    ( 0.0000,  0.0000,  0.0000)
  63 H      1.365672    9.341108   18.535385    ( 0.0000,  0.0000,  0.0000)
  64 H      4.662062    5.878507   20.070395    ( 0.0000,  0.0000,  0.0000)
  65 H      4.596645    7.606213   20.076718    ( 0.0000,  0.0000,  0.0000)
  66 O      7.615734    2.720159   19.606231    ( 0.0000,  0.0000,  0.0000)
  67 O      4.028007    4.534580   19.583197    ( 0.0000,  0.0000,  0.0000)
  68 O      1.372015    0.383191   19.540919    ( 0.0000,  0.0000,  0.0000)
  69 O      5.210338    2.300512   20.672119    ( 0.0000,  0.0000,  0.0000)
  70 O      7.494297    7.018892   19.572077    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041881    8.897205   19.574595    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329523    4.854585   19.537940    ( 0.0000,  0.0000,  0.0000)
  73 O      5.098379    6.751800   20.455769    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:19:55  -5.07   +inf  -270.265143    2             
iter:   2  00:20:58  -5.89  -3.99  -270.264451    2             
iter:   3  00:22:02  -6.62  -4.02  -270.264234    2             
iter:   4  00:23:06  -5.86  -4.43  -270.264060    2             
iter:   5  00:24:09  -6.70  -4.77  -270.264058    2             
iter:   6  00:25:13  -7.59  -4.97  -270.264067    2             

Converged after 6 iterations.

Dipole moment: (39.859295, -3.103777, 0.060320) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -609.994664
Potential:     +456.643823
External:        +0.000000
XC:            -127.631560
Entropy (-ST):   -0.519165
Local:          +10.977917
--------------------------
Free energy:   -270.523650
Extrapolated:  -270.264067

Fermi level: -2.27565

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53349    0.23237
  0   296     -2.50225    0.22651
  0   297     -2.35943    0.17450
  0   298     -2.03525    0.02072

  1   295     -2.61019    0.24149
  1   296     -2.55671    0.23581
  1   297     -2.45364    0.21392
  1   298     -2.38012    0.18494



Forces in eV/Ang:
  0 Cu    0.00216   -0.00420    0.03684
  1 Cu   -0.00480   -0.00231    0.05080
  2 Cu    0.00299   -0.00114    0.04012
  3 Cu    0.00040   -0.00178    0.03045
  4 Cu    0.01012   -0.01597   -0.05344
  5 Cu    0.00832    0.00960    0.03458
  6 Cu   -0.01193   -0.03132   -0.04371
  7 Cu    0.00154   -0.02013   -0.06182
  8 Cu    0.00659   -0.00149    0.00223
  9 Cu    0.00718   -0.00271   -0.00393
 10 Cu    0.01539    0.00213    0.00766
 11 Cu   -0.00050   -0.00216   -0.01000
 12 Cu   -0.00452    0.04194   -0.03444
 13 Cu    0.04122    0.01530    0.03155
 14 Cu    0.00126    0.00191   -0.00692
 15 Cu    0.01966   -0.00034   -0.00338
 16 Cu   -0.00239    0.00305    0.04898
 17 Cu    0.00763   -0.00162    0.04061
 18 Cu    0.00680    0.00486    0.03326
 19 Cu   -0.00996    0.00018    0.04154
 20 Cu   -0.00573   -0.06183   -0.01272
 21 Cu    0.01381   -0.00790   -0.03711
 22 Cu   -0.01681    0.01117   -0.06993
 23 Cu    0.00372   -0.00201   -0.00094
 24 Cu    0.00554   -0.00049   -0.00384
 25 Cu    0.00335   -0.00134   -0.00162
 26 Cu    0.00618   -0.00174   -0.00350
 27 Cu    0.01134   -0.00052   -0.00365
 28 Cu    0.01214   -0.00589   -0.00568
 29 Cu    0.00345    0.00364   -0.00367
 30 Cu   -0.00397    0.00127    0.04883
 31 Cu    0.00478   -0.00046    0.04181
 32 Cu    0.01499   -0.00048   -0.07742
 33 Cu    0.01550   -0.03160   -0.10144
 34 Cu    0.00684   -0.00217    0.00155
 35 Cu    0.00722   -0.00336   -0.00012
 36 Cu    0.01897    0.00685   -0.01378
 37 Cu    0.03343   -0.00284    0.01442
 38 Cu   -0.00173    0.00307    0.04330
 39 Cu    0.00393    0.00612    0.05123
 40 Cu   -0.00017   -0.01452   -0.07387
 41 Cu    0.01741   -0.02479   -0.07791
 42 Cu    0.01139   -0.00608   -0.03818
 43 Cu    0.00512    0.00136   -0.00420
 44 Cu    0.00569   -0.00117   -0.00180
 45 Cu    0.01779    0.00543   -0.00314
 46 Cu    0.01013    0.00521   -0.00272
 47 Cu    0.01003   -0.00093   -0.00122
 48 H     0.07516    0.00588    0.09455
 49 H    -0.41972    0.08302   -0.24847
 50 H     0.07683    0.05160    0.03056
 51 H    -0.00975    0.01569   -0.00148
 52 H    -0.00576    0.00502    0.00269
 53 H     0.00386   -0.00446    0.02282
 54 H    -0.00950   -0.00552    0.00347
 55 H     0.00859    0.02238    0.00793
 56 H    -0.02904    0.02199   -0.00649
 57 H     0.00645   -0.00212    0.00171
 58 H     0.00050   -0.00182    0.00286
 59 H     0.00026   -0.00226    0.00562
 60 H    -0.00769   -0.00864   -0.00525
 61 H     0.00398   -0.00329    0.00019
 62 H     0.00929    0.00255    0.00391
 63 H    -0.02327    0.02621    0.00970
 64 H    -0.00185   -0.00283    0.00365
 65 H     0.00094   -0.00121    0.00188
 66 O     0.02559    0.05662    0.03314
 67 O    -0.01140    0.01869   -0.00018
 68 O     0.00197   -0.01305    0.01590
 69 O    -0.00076   -0.02853    0.00208
 70 O     0.00473   -0.00098    0.00439
 71 O     0.00368   -0.00425    0.00030
 72 O    -0.00069    0.00775    0.00869
 73 O     0.00090    0.00250    0.00404

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       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Cu    Cu    Cu|  
 |   H|    H       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     1.163858    1.465045   14.198708    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453415    3.678568   14.179820    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.760356    1.466697   14.202357    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029747    3.679975   14.197777    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.331999    4.380021   16.369878    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.060089    2.181608   16.358332    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737107    4.411825   16.260835    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.487438    2.173708   16.280444    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740697    5.913707   14.190968    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025042    8.130566   14.187659    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306059    5.886018   14.216746    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588852    8.138028   14.178893    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601150    6.627654   16.270558    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310246    8.826612   16.289603    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031993    6.616713   16.303172    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309226    1.452557   14.194441    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593668    3.684363   14.177560    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195366    4.415940   16.246351    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.636670    2.158809   16.307893    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167268    5.913967   14.183369    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457234    8.132978   14.175863    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.747730    8.855485   16.266501    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457000    6.637519   16.290951    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.174818    8.846951   16.252065    ( 0.0000,  0.0000,  0.0000)
  48 H      0.404600    1.862101   19.698795    ( 0.0000,  0.0000,  0.0000)
  49 H      6.683043    3.011118   17.357494    ( 0.0000,  0.0000,  0.0000)
  50 H      6.698551    2.552940   20.033446    ( 0.0000,  0.0000,  0.0000)
  51 H      3.010124    4.602599   19.659193    ( 0.0000,  0.0000,  0.0000)
  52 H      4.190278    4.446615   18.596447    ( 0.0000,  0.0000,  0.0000)
  53 H      0.746045    3.981812   19.663200    ( 0.0000,  0.0000,  0.0000)
  54 H      1.381881    4.918638   18.536064    ( 0.0000,  0.0000,  0.0000)
  55 H      4.778429    1.488747   20.287440    ( 0.0000,  0.0000,  0.0000)
  56 H      4.675513    3.064861   20.320101    ( 0.0000,  0.0000,  0.0000)
  57 H      0.370019    6.172691   19.673746    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356924    7.072888   18.573892    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095712    6.813958   20.118007    ( 0.0000,  0.0000,  0.0000)
  60 H      3.026710    9.000058   19.661217    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199679    8.946538   18.582354    ( 0.0000,  0.0000,  0.0000)
  62 H      0.809477    8.464181   19.707396    ( 0.0000,  0.0000,  0.0000)
  63 H      1.365391    9.341264   18.535447    ( 0.0000,  0.0000,  0.0000)
  64 H      4.662204    5.878268   20.070270    ( 0.0000,  0.0000,  0.0000)
  65 H      4.596534    7.606071   20.076683    ( 0.0000,  0.0000,  0.0000)
  66 O      7.616573    2.720126   19.606177    ( 0.0000,  0.0000,  0.0000)
  67 O      4.028006    4.533489   19.583226    ( 0.0000,  0.0000,  0.0000)
  68 O      1.372020    0.383119   19.540860    ( 0.0000,  0.0000,  0.0000)
  69 O      5.211139    2.300384   20.671852    ( 0.0000,  0.0000,  0.0000)
  70 O      7.494133    7.018943   19.571995    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041881    8.897299   19.574626    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329648    4.854860   19.537818    ( 0.0000,  0.0000,  0.0000)
  73 O      5.098305    6.751596   20.455604    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:28:17  -5.35   +inf  -270.264766    2             
iter:   2  00:29:20  -5.52  -3.75  -270.264604    2             
iter:   3  00:30:24  -6.33  -3.85  -270.263864    2             
iter:   4  00:31:28  -6.04  -4.62  -270.263794    2             
iter:   5  00:32:31  -7.39  -4.88  -270.263807    2             
iter:   6  00:33:35  -7.60  -4.91  -270.263799    2             

Converged after 6 iterations.

Dipole moment: (39.818570, -3.116179, 0.061402) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -610.011324
Potential:     +456.660274
External:        +0.000000
XC:            -127.628918
Entropy (-ST):   -0.519176
Local:          +10.975757
--------------------------
Free energy:   -270.523387
Extrapolated:  -270.263799

Fermi level: -2.27506

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53299    0.23238
  0   296     -2.50168    0.22651
  0   297     -2.35887    0.17451
  0   298     -2.03466    0.02072

  1   295     -2.60958    0.24149
  1   296     -2.55612    0.23581
  1   297     -2.45302    0.21391
  1   298     -2.37952    0.18493



Forces in eV/Ang:
  0 Cu    0.00194   -0.00437    0.03612
  1 Cu   -0.00474   -0.00238    0.05082
  2 Cu    0.00272   -0.00193    0.03914
  3 Cu    0.00033   -0.00167    0.03001
  4 Cu    0.01037   -0.01614   -0.05286
  5 Cu    0.00856    0.00975    0.03516
  6 Cu   -0.01249   -0.03154   -0.04319
  7 Cu    0.00154   -0.01973   -0.06123
  8 Cu    0.00733   -0.00168    0.00214
  9 Cu    0.00733   -0.00365   -0.00491
 10 Cu    0.01499    0.00199    0.00682
 11 Cu   -0.00025   -0.00225   -0.01100
 12 Cu   -0.00461    0.04197   -0.03691
 13 Cu    0.04145    0.01598    0.02860
 14 Cu    0.00198    0.00223   -0.00983
 15 Cu    0.01961   -0.00128   -0.00707
 16 Cu   -0.00194    0.00311    0.04847
 17 Cu    0.00856   -0.00139    0.03942
 18 Cu    0.00601    0.00503    0.03268
 19 Cu   -0.01008    0.00042    0.04070
 20 Cu   -0.00543   -0.06155   -0.01241
 21 Cu    0.01379   -0.00845   -0.03649
 22 Cu   -0.01674    0.01121   -0.06983
 23 Cu    0.00454   -0.00194   -0.00158
 24 Cu    0.00510   -0.00033   -0.00448
 25 Cu    0.00338   -0.00172   -0.00159
 26 Cu    0.00632   -0.00184   -0.00406
 27 Cu    0.01101   -0.00079   -0.00637
 28 Cu    0.01233   -0.00713   -0.00915
 29 Cu    0.00400    0.00320   -0.00621
 30 Cu   -0.00347    0.00118    0.04807
 31 Cu    0.00480   -0.00070    0.04112
 32 Cu    0.01474   -0.00050   -0.07740
 33 Cu    0.01575   -0.03161   -0.10122
 34 Cu    0.00650   -0.00194    0.00014
 35 Cu    0.00687   -0.00330   -0.00047
 36 Cu    0.01824    0.00717   -0.01666
 37 Cu    0.03349   -0.00223    0.01202
 38 Cu   -0.00139    0.00368    0.04209
 39 Cu    0.00315    0.00597    0.04982
 40 Cu   -0.00031   -0.01439   -0.07439
 41 Cu    0.01724   -0.02447   -0.07774
 42 Cu    0.01130   -0.00631   -0.03858
 43 Cu    0.00432    0.00140   -0.00448
 44 Cu    0.00597   -0.00019   -0.00176
 45 Cu    0.01651    0.00479   -0.00656
 46 Cu    0.01004    0.00611   -0.00489
 47 Cu    0.01110   -0.00142   -0.00500
 48 H     0.08411   -0.00904    0.09647
 49 H    -0.42023    0.08441   -0.24897
 50 H     0.08643    0.05350    0.02605
 51 H    -0.01006    0.01475   -0.00167
 52 H    -0.00582    0.00431    0.00085
 53 H     0.00555   -0.00368    0.02282
 54 H    -0.00950   -0.00550    0.00230
 55 H     0.00897    0.02131    0.00814
 56 H    -0.02790    0.02082   -0.00610
 57 H     0.00611   -0.00170    0.00166
 58 H     0.00010   -0.00180    0.00165
 59 H     0.00069   -0.00234    0.00513
 60 H    -0.00758   -0.00833   -0.00523
 61 H     0.00389   -0.00354    0.00019
 62 H     0.01023    0.00355    0.00380
 63 H    -0.02297    0.02618    0.00567
 64 H    -0.00249   -0.00327    0.00381
 65 H     0.00061   -0.00142    0.00127
 66 O    -0.00168    0.07580    0.03944
 67 O    -0.00983    0.02235    0.00475
 68 O     0.00053   -0.01532    0.02334
 69 O    -0.00169   -0.03255    0.00326
 70 O     0.00560   -0.00282    0.00759
 71 O     0.00336   -0.00595    0.00175
 72 O    -0.00235    0.00605    0.01235
 73 O     0.00084    0.00269    0.00449

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Cu    Cu    Cu|  
 |   H|    H       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     1.163875    1.465057   14.198696    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453407    3.678593   14.179849    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.760349    1.466716   14.202391    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029763    3.679977   14.197866    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.332079    4.379808   16.370201    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.060080    2.181542   16.358394    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737145    4.411822   16.260912    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.487457    2.173721   16.280493    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740677    5.913725   14.190997    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025044    8.130576   14.187688    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306057    5.885998   14.216805    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588852    8.138056   14.178927    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601136    6.627619   16.270617    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310241    8.826613   16.289635    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.032006    6.616664   16.303260    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309224    1.452574   14.194448    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593665    3.684378   14.177591    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195375    4.415936   16.246407    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.636722    2.158744   16.307807    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167267    5.913993   14.183387    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457223    8.132999   14.175878    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.747735    8.855476   16.266571    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457000    6.637505   16.290998    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.174825    8.846926   16.252104    ( 0.0000,  0.0000,  0.0000)
  48 H      0.405506    1.861919   19.699052    ( 0.0000,  0.0000,  0.0000)
  49 H      6.683469    3.010628   17.357828    ( 0.0000,  0.0000,  0.0000)
  50 H      6.699265    2.553024   20.033092    ( 0.0000,  0.0000,  0.0000)
  51 H      3.010211    4.602130   19.659178    ( 0.0000,  0.0000,  0.0000)
  52 H      4.190356    4.445750   18.596477    ( 0.0000,  0.0000,  0.0000)
  53 H      0.746269    3.981966   19.662888    ( 0.0000,  0.0000,  0.0000)
  54 H      1.382178    4.919169   18.535942    ( 0.0000,  0.0000,  0.0000)
  55 H      4.779211    1.488831   20.287441    ( 0.0000,  0.0000,  0.0000)
  56 H      4.675895    3.064901   20.320100    ( 0.0000,  0.0000,  0.0000)
  57 H      0.369973    6.172799   19.673696    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356842    7.072921   18.573776    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095695    6.813865   20.117853    ( 0.0000,  0.0000,  0.0000)
  60 H      3.026631    9.000021   19.661137    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199784    8.946745   18.582397    ( 0.0000,  0.0000,  0.0000)
  62 H      0.809428    8.464235   19.707354    ( 0.0000,  0.0000,  0.0000)
  63 H      1.365083    9.341445   18.535426    ( 0.0000,  0.0000,  0.0000)
  64 H      4.662343    5.877973   20.070137    ( 0.0000,  0.0000,  0.0000)
  65 H      4.596405    7.605887   20.076623    ( 0.0000,  0.0000,  0.0000)
  66 O      7.616899    2.720624   19.606218    ( 0.0000,  0.0000,  0.0000)
  67 O      4.028006    4.532444   19.583289    ( 0.0000,  0.0000,  0.0000)
  68 O      1.371981    0.382901   19.540931    ( 0.0000,  0.0000,  0.0000)
  69 O      5.212144    2.299783   20.671568    ( 0.0000,  0.0000,  0.0000)
  70 O      7.493969    7.018975   19.571957    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041940    8.897383   19.574688    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329762    4.855161   19.537750    ( 0.0000,  0.0000,  0.0000)
  73 O      5.098227    6.751404   20.455435    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:35:33  -5.86   +inf  -270.263622    2             
iter:   2  00:36:37  -7.07  -4.42  -270.263582    2             
iter:   3  00:37:41  -7.24  -4.51  -270.263596    2             
iter:   4  00:38:44  -6.78  -4.60  -270.263599    2             
iter:   5  00:39:48  -6.98  -4.74  -270.263611    2             
iter:   6  00:40:51  -7.52  -4.88  -270.263597    2             

Converged after 6 iterations.

Dipole moment: (39.804591, -3.130366, 0.060710) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -610.091073
Potential:     +456.727893
External:        +0.000000
XC:            -127.614166
Entropy (-ST):   -0.519171
Local:          +10.973333
--------------------------
Free energy:   -270.523183
Extrapolated:  -270.263597

Fermi level: -2.27560

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53352    0.23238
  0   296     -2.50222    0.22651
  0   297     -2.35938    0.17450
  0   298     -2.03522    0.02072

  1   295     -2.61013    0.24149
  1   296     -2.55668    0.23581
  1   297     -2.45358    0.21392
  1   298     -2.38007    0.18494



Forces in eV/Ang:
  0 Cu    0.00199   -0.00443    0.03595
  1 Cu   -0.00473   -0.00233    0.05065
  2 Cu    0.00270   -0.00195    0.03880
  3 Cu    0.00039   -0.00158    0.02972
  4 Cu    0.01065   -0.01592   -0.05183
  5 Cu    0.00881    0.00981    0.03564
  6 Cu   -0.01277   -0.03113   -0.04226
  7 Cu    0.00149   -0.01973   -0.06052
  8 Cu    0.00746   -0.00166    0.00197
  9 Cu    0.00787   -0.00317   -0.00485
 10 Cu    0.01529    0.00201    0.00653
 11 Cu    0.00001   -0.00142   -0.01073
 12 Cu   -0.00513    0.04244   -0.03677
 13 Cu    0.04154    0.01709    0.02913
 14 Cu    0.00282    0.00293   -0.00832
 15 Cu    0.01907   -0.00121   -0.00462
 16 Cu   -0.00202    0.00315    0.04836
 17 Cu    0.00853   -0.00141    0.03935
 18 Cu    0.00607    0.00504    0.03248
 19 Cu   -0.01004    0.00039    0.04055
 20 Cu   -0.00558   -0.06181   -0.01139
 21 Cu    0.01393   -0.00849   -0.03514
 22 Cu   -0.01709    0.01128   -0.06878
 23 Cu    0.00542   -0.00217   -0.00098
 24 Cu    0.00520   -0.00117   -0.00422
 25 Cu    0.00295   -0.00191   -0.00110
 26 Cu    0.00589   -0.00271   -0.00397
 27 Cu    0.01054   -0.00142   -0.00604
 28 Cu    0.01243   -0.00798   -0.00864
 29 Cu    0.00394    0.00227   -0.00584
 30 Cu   -0.00351    0.00114    0.04783
 31 Cu    0.00474   -0.00064    0.04086
 32 Cu    0.01458   -0.00069   -0.07696
 33 Cu    0.01576   -0.03132   -0.10069
 34 Cu    0.00610   -0.00178   -0.00007
 35 Cu    0.00614   -0.00247   -0.00019
 36 Cu    0.01802    0.00732   -0.01483
 37 Cu    0.03421   -0.00212    0.01437
 38 Cu   -0.00137    0.00369    0.04193
 39 Cu    0.00313    0.00594    0.04964
 40 Cu   -0.00049   -0.01455   -0.07364
 41 Cu    0.01757   -0.02466   -0.07682
 42 Cu    0.01150   -0.00631   -0.03783
 43 Cu    0.00392    0.00126   -0.00415
 44 Cu    0.00637   -0.00066   -0.00153
 45 Cu    0.01626    0.00397   -0.00571
 46 Cu    0.01064    0.00566   -0.00393
 47 Cu    0.01133   -0.00127   -0.00321
 48 H     0.06644    0.02106    0.09288
 49 H    -0.42067    0.08583   -0.24915
 50 H     0.07483    0.05203    0.03206
 51 H    -0.01195    0.01440   -0.00132
 52 H    -0.00630    0.00440    0.00219
 53 H     0.00521   -0.00355    0.02358
 54 H    -0.00973   -0.00624    0.00566
 55 H    -0.00079    0.00321    0.00054
 56 H    -0.01263   -0.00090    0.00424
 57 H     0.00622   -0.00235    0.00209
 58 H     0.00014   -0.00197    0.00405
 59 H     0.00083   -0.00223    0.00518
 60 H    -0.00264   -0.00842   -0.00510
 61 H     0.00348   -0.00401    0.00218
 62 H     0.00503   -0.00363    0.00577
 63 H    -0.02246    0.02593    0.00906
 64 H    -0.00277   -0.00228    0.00479
 65 H    -0.00005   -0.00064    0.00050
 66 O     0.03335    0.04326    0.03398
 67 O    -0.00580    0.02862    0.00474
 68 O     0.00460   -0.00264    0.01674
 69 O    -0.01506    0.01267    0.00666
 70 O     0.00505   -0.00256    0.00472
 71 O    -0.00358   -0.00817   -0.00030
 72 O    -0.00089    0.00442    0.00890
 73 O     0.00128    0.00030    0.00531

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Cu    Cu    Cu|  
 |   H|    H       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     1.163902    1.465067   14.198689    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453407    3.678618   14.179887    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.760338    1.466737   14.202422    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029787    3.679986   14.197973    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.332160    4.379555   16.370557    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.060076    2.181482   16.358433    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737212    4.411831   16.260999    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.487475    2.173722   16.280536    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740670    5.913741   14.191037    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025046    8.130578   14.187731    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306052    5.885971   14.216884    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588849    8.138074   14.178976    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601115    6.627572   16.270665    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310234    8.826591   16.289654    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.032021    6.616589   16.303359    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309217    1.452596   14.194456    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593650    3.684402   14.177639    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195374    4.415932   16.246473    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.636775    2.158671   16.307708    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167256    5.914018   14.183421    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457213    8.133023   14.175911    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.747734    8.855442   16.266634    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457012    6.637487   16.291050    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.174840    8.846888   16.252131    ( 0.0000,  0.0000,  0.0000)
  48 H      0.406702    1.861549   19.699357    ( 0.0000,  0.0000,  0.0000)
  49 H      6.684049    3.010161   17.358223    ( 0.0000,  0.0000,  0.0000)
  50 H      6.700312    2.553171   20.032599    ( 0.0000,  0.0000,  0.0000)
  51 H      3.010304    4.601537   19.659159    ( 0.0000,  0.0000,  0.0000)
  52 H      4.190438    4.444759   18.596476    ( 0.0000,  0.0000,  0.0000)
  53 H      0.746591    3.982168   19.662549    ( 0.0000,  0.0000,  0.0000)
  54 H      1.382535    4.919788   18.535802    ( 0.0000,  0.0000,  0.0000)
  55 H      4.780146    1.488855   20.287423    ( 0.0000,  0.0000,  0.0000)
  56 H      4.676474    3.064868   20.320142    ( 0.0000,  0.0000,  0.0000)
  57 H      0.369912    6.172917   19.673640    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356729    7.072962   18.573643    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095679    6.813749   20.117656    ( 0.0000,  0.0000,  0.0000)
  60 H      3.026573    8.999994   19.661059    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199911    8.946966   18.582463    ( 0.0000,  0.0000,  0.0000)
  62 H      0.809391    8.464285   19.707319    ( 0.0000,  0.0000,  0.0000)
  63 H      1.364749    9.341651   18.535344    ( 0.0000,  0.0000,  0.0000)
  64 H      4.662472    5.877623   20.070013    ( 0.0000,  0.0000,  0.0000)
  65 H      4.596243    7.605665   20.076520    ( 0.0000,  0.0000,  0.0000)
  66 O      7.617044    2.721367   19.606309    ( 0.0000,  0.0000,  0.0000)
  67 O      4.028071    4.531572   19.583397    ( 0.0000,  0.0000,  0.0000)
  68 O      1.371941    0.382668   19.541082    ( 0.0000,  0.0000,  0.0000)
  69 O      5.213231    2.299213   20.671305    ( 0.0000,  0.0000,  0.0000)
  70 O      7.493799    7.018987   19.571937    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041979    8.897420   19.574757    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329885    4.855471   19.537706    ( 0.0000,  0.0000,  0.0000)
  73 O      5.098153    6.751199   20.455277    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:43:44  -5.51   +inf  -270.263461    2             
iter:   2  00:44:47  -6.08  -3.95  -270.263463    2             
iter:   3  00:45:51  -6.76  -4.09  -270.263236    2             
iter:   4  00:46:55  -5.67  -4.43  -270.263375    2             
iter:   5  00:47:58  -7.29  -4.56  -270.263301    2             
iter:   6  00:49:02  -6.68  -4.59  -270.263234    2             
iter:   7  00:50:05  -6.77  -4.89  -270.263219    2             
iter:   8  00:51:09  -8.08  -5.13  -270.263213    2             

Converged after 8 iterations.

Dipole moment: (39.800712, -3.139050, 0.060728) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -610.006575
Potential:     +456.643395
External:        +0.000000
XC:            -127.613596
Entropy (-ST):   -0.519222
Local:          +10.973173
--------------------------
Free energy:   -270.522824
Extrapolated:  -270.263213

Fermi level: -2.27564

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53360    0.23238
  0   296     -2.50233    0.22652
  0   297     -2.35945    0.17452
  0   298     -2.03513    0.02070

  1   295     -2.61015    0.24149
  1   296     -2.55668    0.23581
  1   297     -2.45364    0.21392
  1   298     -2.38004    0.18491



Forces in eV/Ang:
  0 Cu    0.00222   -0.00427    0.03590
  1 Cu   -0.00462   -0.00220    0.05091
  2 Cu    0.00274   -0.00156    0.03972
  3 Cu    0.00049   -0.00159    0.02982
  4 Cu    0.01057   -0.01548   -0.05327
  5 Cu    0.00858    0.00946    0.03451
  6 Cu   -0.01266   -0.03134   -0.04367
  7 Cu    0.00197   -0.01999   -0.06163
  8 Cu    0.00672   -0.00168    0.00127
  9 Cu    0.00732   -0.00234   -0.00536
 10 Cu    0.01570    0.00157    0.00594
 11 Cu   -0.00034   -0.00152   -0.01163
 12 Cu   -0.00524    0.04203   -0.03807
 13 Cu    0.04210    0.01614    0.02935
 14 Cu    0.00151    0.00213   -0.00983
 15 Cu    0.01922   -0.00079   -0.00544
 16 Cu   -0.00227    0.00283    0.04856
 17 Cu    0.00805   -0.00144    0.04015
 18 Cu    0.00641    0.00486    0.03311
 19 Cu   -0.01019    0.00030    0.04086
 20 Cu   -0.00556   -0.06168   -0.01227
 21 Cu    0.01372   -0.00829   -0.03637
 22 Cu   -0.01682    0.01130   -0.06965
 23 Cu    0.00448   -0.00204   -0.00212
 24 Cu    0.00493   -0.00109   -0.00487
 25 Cu    0.00308   -0.00152   -0.00194
 26 Cu    0.00584   -0.00259   -0.00526
 27 Cu    0.01093   -0.00084   -0.00697
 28 Cu    0.01277   -0.00717   -0.00914
 29 Cu    0.00427    0.00299   -0.00781
 30 Cu   -0.00378    0.00139    0.04836
 31 Cu    0.00452   -0.00066    0.04112
 32 Cu    0.01431   -0.00054   -0.07801
 33 Cu    0.01571   -0.03122   -0.10137
 34 Cu    0.00647   -0.00233   -0.00050
 35 Cu    0.00716   -0.00288   -0.00114
 36 Cu    0.01944    0.00709   -0.01674
 37 Cu    0.03375   -0.00317    0.01400
 38 Cu   -0.00148    0.00343    0.04238
 39 Cu    0.00375    0.00585    0.05048
 40 Cu   -0.00024   -0.01460   -0.07437
 41 Cu    0.01724   -0.02477   -0.07750
 42 Cu    0.01143   -0.00614   -0.03831
 43 Cu    0.00470    0.00107   -0.00521
 44 Cu    0.00666   -0.00139   -0.00268
 45 Cu    0.01662    0.00420   -0.00718
 46 Cu    0.01012    0.00551   -0.00600
 47 Cu    0.01071   -0.00109   -0.00333
 48 H     0.03748    0.06940    0.08718
 49 H    -0.42103    0.08657   -0.24974
 50 H     0.04866    0.04882    0.04472
 51 H    -0.01296    0.01437   -0.00101
 52 H    -0.00691    0.00417    0.00588
 53 H     0.00234   -0.00408    0.02473
 54 H    -0.00996   -0.00654    0.01004
 55 H    -0.00895   -0.01332   -0.00659
 56 H    -0.00032   -0.01849    0.01185
 57 H     0.00668   -0.00342    0.00247
 58 H     0.00046   -0.00197    0.00739
 59 H    -0.00013   -0.00182    0.00565
 60 H     0.00101   -0.00865   -0.00489
 61 H     0.00360   -0.00419    0.00314
 62 H    -0.00062   -0.01125    0.00767
 63 H    -0.02217    0.02466    0.01760
 64 H    -0.00226    0.00043    0.00604
 65 H     0.00039   -0.00085    0.00028
 66 O     0.08763   -0.00022    0.02751
 67 O    -0.00565    0.02445    0.00042
 68 O     0.00679    0.00962    0.00733
 69 O    -0.01961    0.04202    0.00587
 70 O     0.00423   -0.00099    0.00172
 71 O    -0.00609   -0.00779   -0.00206
 72 O     0.00255    0.00566    0.00392
 73 O     0.00146   -0.00119    0.00410

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Cu    Cu    Cu|  
 |   H|    H       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     1.163901    1.465066   14.198688    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453407    3.678620   14.179887    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.760339    1.466736   14.202420    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029788    3.679987   14.197974    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.332160    4.379548   16.370558    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.060079    2.181481   16.358429    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737213    4.411831   16.260997    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.487475    2.173721   16.280533    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740670    5.913741   14.191036    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025046    8.130577   14.187731    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306052    5.885971   14.216885    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588849    8.138073   14.178975    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601115    6.627571   16.270661    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310235    8.826590   16.289650    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.032022    6.616587   16.303355    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309217    1.452596   14.194455    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593651    3.684402   14.177639    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195375    4.415931   16.246470    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.636773    2.158668   16.307705    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167257    5.914017   14.183421    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457214    8.133022   14.175911    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.747734    8.855438   16.266629    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457013    6.637486   16.291046    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.174840    8.846886   16.252128    ( 0.0000,  0.0000,  0.0000)
  48 H      0.406677    1.861643   19.699349    ( 0.0000,  0.0000,  0.0000)
  49 H      6.684079    3.010171   17.358232    ( 0.0000,  0.0000,  0.0000)
  50 H      6.700303    2.553174   20.032608    ( 0.0000,  0.0000,  0.0000)
  51 H      3.010303    4.601518   19.659160    ( 0.0000,  0.0000,  0.0000)
  52 H      4.190437    4.444741   18.596480    ( 0.0000,  0.0000,  0.0000)
  53 H      0.746601    3.982174   19.662549    ( 0.0000,  0.0000,  0.0000)
  54 H      1.382545    4.919802   18.535811    ( 0.0000,  0.0000,  0.0000)
  55 H      4.780151    1.488801   20.287399    ( 0.0000,  0.0000,  0.0000)
  56 H      4.676543    3.064809   20.320169    ( 0.0000,  0.0000,  0.0000)
  57 H      0.369910    6.172916   19.673640    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356725    7.072964   18.573650    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095677    6.813746   20.117650    ( 0.0000,  0.0000,  0.0000)
  60 H      3.026587    8.999996   19.661061    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199915    8.946967   18.582469    ( 0.0000,  0.0000,  0.0000)
  62 H      0.809379    8.464264   19.707326    ( 0.0000,  0.0000,  0.0000)
  63 H      1.364747    9.341652   18.535356    ( 0.0000,  0.0000,  0.0000)
  64 H      4.662472    5.877622   20.070019    ( 0.0000,  0.0000,  0.0000)
  65 H      4.596239    7.605659   20.076512    ( 0.0000,  0.0000,  0.0000)
  66 O      7.617154    2.721297   19.606302    ( 0.0000,  0.0000,  0.0000)
  67 O      4.028084    4.531596   19.583394    ( 0.0000,  0.0000,  0.0000)
  68 O      1.371948    0.382698   19.541071    ( 0.0000,  0.0000,  0.0000)
  69 O      5.213234    2.299300   20.671306    ( 0.0000,  0.0000,  0.0000)
  70 O      7.493796    7.018987   19.571933    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041970    8.897413   19.574753    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329896    4.855476   19.537698    ( 0.0000,  0.0000,  0.0000)
  73 O      5.098155    6.751193   20.455276    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:53:05  -5.65   +inf  -270.263809    2             
iter:   2  00:54:09  -5.97  -3.99  -270.263446    2             
iter:   3  00:55:13  -6.73  -4.11  -270.263299    2             
iter:   4  00:56:16  -6.25  -4.81  -270.263228    2             
iter:   5  00:57:20  -8.11  -5.29  -270.263223    2             

Converged after 5 iterations.

Dipole moment: (39.795380, -3.137441, 0.060383) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -610.094783
Potential:     +456.721991
External:        +0.000000
XC:            -127.606685
Entropy (-ST):   -0.519205
Local:          +10.975857
--------------------------
Free energy:   -270.522825
Extrapolated:  -270.263223

Fermi level: -2.27589

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53383    0.23238
  0   296     -2.50256    0.22652
  0   297     -2.35968    0.17451
  0   298     -2.03542    0.02070

  1   295     -2.61042    0.24149
  1   296     -2.55696    0.23581
  1   297     -2.45387    0.21392
  1   298     -2.38031    0.18491



Forces in eV/Ang:
  0 Cu    0.00220   -0.00434    0.03621
  1 Cu   -0.00467   -0.00219    0.05085
  2 Cu    0.00277   -0.00169    0.03968
  3 Cu    0.00052   -0.00156    0.02999
  4 Cu    0.01051   -0.01560   -0.05326
  5 Cu    0.00857    0.00951    0.03451
  6 Cu   -0.01252   -0.03126   -0.04371
  7 Cu    0.00177   -0.01999   -0.06178
  8 Cu    0.00685   -0.00161    0.00188
  9 Cu    0.00730   -0.00266   -0.00471
 10 Cu    0.01549    0.00179    0.00668
 11 Cu   -0.00050   -0.00176   -0.01133
 12 Cu   -0.00448    0.04190   -0.03662
 13 Cu    0.04127    0.01525    0.03038
 14 Cu    0.00113    0.00165   -0.00941
 15 Cu    0.01982   -0.00063   -0.00550
 16 Cu   -0.00227    0.00301    0.04864
 17 Cu    0.00810   -0.00154    0.04011
 18 Cu    0.00638    0.00500    0.03303
 19 Cu   -0.01013    0.00023    0.04105
 20 Cu   -0.00558   -0.06174   -0.01255
 21 Cu    0.01367   -0.00820   -0.03666
 22 Cu   -0.01675    0.01130   -0.06995
 23 Cu    0.00426   -0.00204   -0.00171
 24 Cu    0.00503   -0.00082   -0.00451
 25 Cu    0.00323   -0.00163   -0.00156
 26 Cu    0.00610   -0.00229   -0.00457
 27 Cu    0.01111   -0.00094   -0.00524
 28 Cu    0.01247   -0.00706   -0.00775
 29 Cu    0.00445    0.00325   -0.00662
 30 Cu   -0.00378    0.00129    0.04839
 31 Cu    0.00454   -0.00057    0.04128
 32 Cu    0.01451   -0.00056   -0.07787
 33 Cu    0.01564   -0.03122   -0.10151
 34 Cu    0.00656   -0.00237    0.00000
 35 Cu    0.00733   -0.00302   -0.00086
 36 Cu    0.01934    0.00730   -0.01603
 37 Cu    0.03396   -0.00337    0.01352
 38 Cu   -0.00144    0.00352    0.04255
 39 Cu    0.00365    0.00581    0.05059
 40 Cu   -0.00023   -0.01466   -0.07439
 41 Cu    0.01727   -0.02485   -0.07778
 42 Cu    0.01140   -0.00602   -0.03851
 43 Cu    0.00479    0.00118   -0.00468
 44 Cu    0.00631   -0.00123   -0.00217
 45 Cu    0.01701    0.00475   -0.00612
 46 Cu    0.00974    0.00543   -0.00508
 47 Cu    0.01062   -0.00143   -0.00318
 48 H     0.03942    0.06338    0.08684
 49 H    -0.42156    0.08721   -0.25007
 50 H     0.04944    0.04854    0.04452
 51 H    -0.01288    0.01561   -0.00120
 52 H    -0.00681    0.00635    0.00558
 53 H     0.00148   -0.00441    0.02495
 54 H    -0.01069   -0.00753    0.00949
 55 H    -0.00914   -0.00931   -0.00521
 56 H    -0.00407   -0.01386    0.00992
 57 H     0.00670   -0.00357    0.00233
 58 H     0.00066   -0.00202    0.00734
 59 H    -0.00029   -0.00156    0.00599
 60 H     0.00036   -0.00855   -0.00494
 61 H     0.00350   -0.00477    0.00254
 62 H     0.00066   -0.00962    0.00706
 63 H    -0.02132    0.02414    0.01746
 64 H    -0.00236    0.00096    0.00609
 65 H     0.00089   -0.00081    0.00031
 66 O     0.09168   -0.00562    0.02567
 67 O    -0.00502    0.02735   -0.00270
 68 O     0.00945    0.00683    0.00571
 69 O    -0.01801    0.04599    0.00399
 70 O     0.00473   -0.00059   -0.00013
 71 O    -0.00478   -0.00716   -0.00289
 72 O     0.00124    0.00520    0.00241
 73 O     0.00248   -0.00035    0.00381

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Cu    Cu    Cu|  
 |   H|    H       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     1.163901    1.465066   14.198688    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453407    3.678623   14.179889    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.760339    1.466735   14.202418    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029788    3.679988   14.197976    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.332161    4.379533   16.370565    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.060080    2.181476   16.358423    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737215    4.411830   16.260994    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.487477    2.173719   16.280526    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740669    5.913740   14.191035    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025046    8.130575   14.187734    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306052    5.885971   14.216888    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588849    8.138071   14.178976    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601115    6.627570   16.270657    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310235    8.826587   16.289646    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.032024    6.616583   16.303351    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309217    1.452594   14.194454    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593652    3.684403   14.177640    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195379    4.415930   16.246466    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.636771    2.158659   16.307698    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167258    5.914016   14.183423    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457216    8.133019   14.175912    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.747735    8.855432   16.266622    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457013    6.637483   16.291039    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.174839    8.846882   16.252123    ( 0.0000,  0.0000,  0.0000)
  48 H      0.406633    1.861813   19.699334    ( 0.0000,  0.0000,  0.0000)
  49 H      6.684137    3.010193   17.358250    ( 0.0000,  0.0000,  0.0000)
  50 H      6.700286    2.553180   20.032625    ( 0.0000,  0.0000,  0.0000)
  51 H      3.010300    4.601482   19.659160    ( 0.0000,  0.0000,  0.0000)
  52 H      4.190435    4.444712   18.596487    ( 0.0000,  0.0000,  0.0000)
  53 H      0.746619    3.982187   19.662549    ( 0.0000,  0.0000,  0.0000)
  54 H      1.382563    4.919826   18.535828    ( 0.0000,  0.0000,  0.0000)
  55 H      4.780161    1.488705   20.287356    ( 0.0000,  0.0000,  0.0000)
  56 H      4.676670    3.064705   20.320218    ( 0.0000,  0.0000,  0.0000)
  57 H      0.369908    6.172913   19.673639    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356717    7.072967   18.573662    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095672    6.813742   20.117639    ( 0.0000,  0.0000,  0.0000)
  60 H      3.026613    8.999999   19.661063    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199924    8.946968   18.582480    ( 0.0000,  0.0000,  0.0000)
  62 H      0.809359    8.464226   19.707337    ( 0.0000,  0.0000,  0.0000)
  63 H      1.364744    9.341652   18.535379    ( 0.0000,  0.0000,  0.0000)
  64 H      4.662470    5.877621   20.070031    ( 0.0000,  0.0000,  0.0000)
  65 H      4.596233    7.605646   20.076497    ( 0.0000,  0.0000,  0.0000)
  66 O      7.617385    2.721141   19.606281    ( 0.0000,  0.0000,  0.0000)
  67 O      4.028110    4.531652   19.583378    ( 0.0000,  0.0000,  0.0000)
  68 O      1.371968    0.382750   19.541046    ( 0.0000,  0.0000,  0.0000)
  69 O      5.213243    2.299484   20.671304    ( 0.0000,  0.0000,  0.0000)
  70 O      7.493792    7.018989   19.571918    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041955    8.897400   19.574743    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329914    4.855483   19.537677    ( 0.0000,  0.0000,  0.0000)
  73 O      5.098161    6.751185   20.455275    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:59:15  -6.56   +inf  -270.263389    2             
iter:   2  01:00:19  -6.41  -4.21  -270.263257    2             
iter:   3  01:01:22  -7.33  -4.28  -270.263227    2             
iter:   4  01:02:26  -7.06  -5.18  -270.263231    2             
iter:   5  01:03:29  -8.46  -5.28  -270.263224    2             

Converged after 5 iterations.

Dipole moment: (39.783711, -3.134894, 0.060698) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -610.080193
Potential:     +456.710931
External:        +0.000000
XC:            -127.610868
Entropy (-ST):   -0.519208
Local:          +10.976511
--------------------------
Free energy:   -270.522828
Extrapolated:  -270.263224

Fermi level: -2.27567

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53361    0.23238
  0   296     -2.50234    0.22652
  0   297     -2.35946    0.17451
  0   298     -2.03519    0.02070

  1   295     -2.61019    0.24149
  1   296     -2.55673    0.23581
  1   297     -2.45365    0.21392
  1   298     -2.38008    0.18491



Forces in eV/Ang:
  0 Cu    0.00225   -0.00427    0.03606
  1 Cu   -0.00461   -0.00218    0.05088
  2 Cu    0.00274   -0.00156    0.03979
  3 Cu    0.00052   -0.00155    0.02991
  4 Cu    0.01051   -0.01547   -0.05338
  5 Cu    0.00851    0.00948    0.03447
  6 Cu   -0.01255   -0.03134   -0.04383
  7 Cu    0.00196   -0.01998   -0.06181
  8 Cu    0.00671   -0.00163    0.00153
  9 Cu    0.00729   -0.00245   -0.00509
 10 Cu    0.01570    0.00169    0.00642
 11 Cu   -0.00043   -0.00173   -0.01138
 12 Cu   -0.00484    0.04201   -0.03710
 13 Cu    0.04159    0.01542    0.03010
 14 Cu    0.00140    0.00184   -0.00954
 15 Cu    0.01989   -0.00070   -0.00568
 16 Cu   -0.00229    0.00285    0.04861
 17 Cu    0.00803   -0.00150    0.04019
 18 Cu    0.00642    0.00489    0.03313
 19 Cu   -0.01017    0.00025    0.04098
 20 Cu   -0.00556   -0.06168   -0.01248
 21 Cu    0.01364   -0.00826   -0.03664
 22 Cu   -0.01672    0.01127   -0.06985
 23 Cu    0.00430   -0.00201   -0.00189
 24 Cu    0.00503   -0.00090   -0.00456
 25 Cu    0.00319   -0.00156   -0.00167
 26 Cu    0.00594   -0.00238   -0.00484
 27 Cu    0.01094   -0.00084   -0.00565
 28 Cu    0.01239   -0.00715   -0.00806
 29 Cu    0.00440    0.00326   -0.00684
 30 Cu   -0.00381    0.00141    0.04842
 31 Cu    0.00448   -0.00060    0.04124
 32 Cu    0.01438   -0.00051   -0.07801
 33 Cu    0.01566   -0.03121   -0.10149
 34 Cu    0.00651   -0.00237   -0.00014
 35 Cu    0.00727   -0.00299   -0.00110
 36 Cu    0.01940    0.00739   -0.01656
 37 Cu    0.03353   -0.00331    0.01339
 38 Cu   -0.00146    0.00342    0.04253
 39 Cu    0.00376    0.00580    0.05065
 40 Cu   -0.00022   -0.01465   -0.07439
 41 Cu    0.01722   -0.02485   -0.07769
 42 Cu    0.01140   -0.00609   -0.03844
 43 Cu    0.00478    0.00115   -0.00497
 44 Cu    0.00645   -0.00135   -0.00240
 45 Cu    0.01708    0.00444   -0.00640
 46 Cu    0.00996    0.00553   -0.00524
 47 Cu    0.01062   -0.00152   -0.00314
 48 H     0.04774    0.04939    0.08848
 49 H    -0.42153    0.08712   -0.25018
 50 H     0.05537    0.04936    0.04169
 51 H    -0.01181    0.01574   -0.00134
 52 H    -0.00672    0.00641    0.00494
 53 H     0.00193   -0.00469    0.02474
 54 H    -0.01053   -0.00742    0.00817
 55 H    -0.00494   -0.00153   -0.00162
 56 H    -0.01055   -0.00476    0.00568
 57 H     0.00674   -0.00335    0.00223
 58 H     0.00057   -0.00192    0.00630
 59 H    -0.00017   -0.00155    0.00592
 60 H    -0.00132   -0.00839   -0.00492
 61 H     0.00355   -0.00473    0.00178
 62 H     0.00288   -0.00656    0.00635
 63 H    -0.02134    0.02424    0.01578
 64 H    -0.00264    0.00049    0.00573
 65 H     0.00105   -0.00109    0.00046
 66 O     0.07491    0.01018    0.02804
 67 O    -0.00670    0.02683   -0.00143
 68 O     0.00725    0.00232    0.00873
 69 O    -0.01447    0.02590    0.00437
 70 O     0.00506   -0.00073    0.00146
 71 O    -0.00276   -0.00667   -0.00143
 72 O     0.00121    0.00533    0.00455
 73 O     0.00213    0.00046    0.00394

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       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Cu    Cu    Cu|  
 |   H|    H       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     1.163899    1.465064   14.198688    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453407    3.678627   14.179892    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.760340    1.466733   14.202414    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029789    3.679989   14.197980    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.332163    4.379509   16.370575    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.060083    2.181468   16.358415    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737219    4.411828   16.260989    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.487481    2.173716   16.280516    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740668    5.913740   14.191033    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025045    8.130572   14.187737    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306052    5.885971   14.216893    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588848    8.138068   14.178977    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601115    6.627569   16.270651    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310236    8.826582   16.289642    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.032028    6.616577   16.303346    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309218    1.452592   14.194453    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593655    3.684403   14.177642    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195384    4.415929   16.246459    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.636765    2.158647   16.307685    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167260    5.914014   14.183425    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457218    8.133015   14.175914    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.747737    8.855422   16.266612    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457014    6.637478   16.291029    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.174838    8.846874   16.252116    ( 0.0000,  0.0000,  0.0000)
  48 H      0.406596    1.862020   19.699314    ( 0.0000,  0.0000,  0.0000)
  49 H      6.684227    3.010226   17.358278    ( 0.0000,  0.0000,  0.0000)
  50 H      6.700281    2.553192   20.032642    ( 0.0000,  0.0000,  0.0000)
  51 H      3.010299    4.601429   19.659160    ( 0.0000,  0.0000,  0.0000)
  52 H      4.190434    4.444671   18.596494    ( 0.0000,  0.0000,  0.0000)
  53 H      0.746647    3.982205   19.662549    ( 0.0000,  0.0000,  0.0000)
  54 H      1.382590    4.919862   18.535847    ( 0.0000,  0.0000,  0.0000)
  55 H      4.780191    1.488590   20.287304    ( 0.0000,  0.0000,  0.0000)
  56 H      4.676838    3.064584   20.320275    ( 0.0000,  0.0000,  0.0000)
  57 H      0.369904    6.172909   19.673638    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356705    7.072972   18.573677    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095664    6.813736   20.117623    ( 0.0000,  0.0000,  0.0000)
  60 H      3.026647    9.000005   19.661067    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199937    8.946968   18.582493    ( 0.0000,  0.0000,  0.0000)
  62 H      0.809337    8.464182   19.707351    ( 0.0000,  0.0000,  0.0000)
  63 H      1.364742    9.341651   18.535408    ( 0.0000,  0.0000,  0.0000)
  64 H      4.662467    5.877619   20.070048    ( 0.0000,  0.0000,  0.0000)
  65 H      4.596225    7.605626   20.076474    ( 0.0000,  0.0000,  0.0000)
  66 O      7.617690    2.720946   19.606254    ( 0.0000,  0.0000,  0.0000)
  67 O      4.028146    4.531741   19.583353    ( 0.0000,  0.0000,  0.0000)
  68 O      1.371996    0.382811   19.541015    ( 0.0000,  0.0000,  0.0000)
  69 O      5.213272    2.299703   20.671298    ( 0.0000,  0.0000,  0.0000)
  70 O      7.493789    7.018991   19.571899    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041940    8.897384   19.574732    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329940    4.855494   19.537650    ( 0.0000,  0.0000,  0.0000)
  73 O      5.098171    6.751177   20.455272    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:06:26  -5.94   +inf  -270.263575    2             
iter:   2  01:07:29  -6.08  -4.04  -270.263323    2             
iter:   3  01:08:33  -6.91  -4.14  -270.263225    2             
iter:   4  01:09:37  -6.54  -4.93  -270.263204    2             
iter:   5  01:10:40  -7.61  -5.19  -270.263195    2             

Converged after 5 iterations.

Dipole moment: (39.768690, -3.131404, 0.060973) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -610.040526
Potential:     +456.677764
External:        +0.000000
XC:            -127.618242
Entropy (-ST):   -0.519216
Local:          +10.977417
--------------------------
Free energy:   -270.522803
Extrapolated:  -270.263195

Fermi level: -2.27558

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53352    0.23238
  0   296     -2.50225    0.22652
  0   297     -2.35938    0.17451
  0   298     -2.03509    0.02070

  1   295     -2.61011    0.24149
  1   296     -2.55663    0.23581
  1   297     -2.45354    0.21391
  1   298     -2.37997    0.18490



Forces in eV/Ang:
  0 Cu    0.00227   -0.00424    0.03561
  1 Cu   -0.00459   -0.00218    0.05051
  2 Cu    0.00274   -0.00151    0.03946
  3 Cu    0.00051   -0.00156    0.02948
  4 Cu    0.01052   -0.01541   -0.05368
  5 Cu    0.00847    0.00945    0.03416
  6 Cu   -0.01254   -0.03136   -0.04410
  7 Cu    0.00204   -0.02000   -0.06208
  8 Cu    0.00662   -0.00161    0.00141
  9 Cu    0.00727   -0.00238   -0.00527
 10 Cu    0.01576    0.00169    0.00627
 11 Cu   -0.00041   -0.00170   -0.01156
 12 Cu   -0.00480    0.04204   -0.03728
 13 Cu    0.04157    0.01542    0.03001
 14 Cu    0.00134    0.00184   -0.00977
 15 Cu    0.01986   -0.00062   -0.00575
 16 Cu   -0.00231    0.00278    0.04822
 17 Cu    0.00800   -0.00149    0.03989
 18 Cu    0.00644    0.00485    0.03279
 19 Cu   -0.01019    0.00025    0.04060
 20 Cu   -0.00555   -0.06166   -0.01269
 21 Cu    0.01362   -0.00825   -0.03692
 22 Cu   -0.01670    0.01126   -0.07009
 23 Cu    0.00428   -0.00199   -0.00203
 24 Cu    0.00501   -0.00094   -0.00477
 25 Cu    0.00315   -0.00159   -0.00183
 26 Cu    0.00592   -0.00236   -0.00510
 27 Cu    0.01095   -0.00089   -0.00594
 28 Cu    0.01238   -0.00708   -0.00835
 29 Cu    0.00435    0.00326   -0.00718
 30 Cu   -0.00383    0.00145    0.04805
 31 Cu    0.00447   -0.00062    0.04084
 32 Cu    0.01435   -0.00049   -0.07832
 33 Cu    0.01564   -0.03119   -0.10174
 34 Cu    0.00652   -0.00237   -0.00029
 35 Cu    0.00728   -0.00302   -0.00131
 36 Cu    0.01941    0.00727   -0.01665
 37 Cu    0.03356   -0.00319    0.01356
 38 Cu   -0.00146    0.00337    0.04220
 39 Cu    0.00381    0.00580    0.05034
 40 Cu   -0.00021   -0.01466   -0.07465
 41 Cu    0.01720   -0.02487   -0.07791
 42 Cu    0.01141   -0.00609   -0.03865
 43 Cu    0.00484    0.00116   -0.00522
 44 Cu    0.00649   -0.00142   -0.00262
 45 Cu    0.01712    0.00446   -0.00663
 46 Cu    0.01001    0.00552   -0.00558
 47 Cu    0.01059   -0.00147   -0.00341
 48 H     0.05778    0.03303    0.09036
 49 H    -0.42141    0.08713   -0.25015
 50 H     0.06296    0.05004    0.03835
 51 H    -0.01065    0.01588   -0.00144
 52 H    -0.00649    0.00646    0.00417
 53 H     0.00256   -0.00533    0.02440
 54 H    -0.01042   -0.00739    0.00663
 55 H    -0.00026    0.00785    0.00239
 56 H    -0.01774    0.00591    0.00099
 57 H     0.00672   -0.00319    0.00209
 58 H     0.00043   -0.00187    0.00511
 59 H    -0.00004   -0.00158    0.00588
 60 H    -0.00316   -0.00811   -0.00494
 61 H     0.00356   -0.00468    0.00100
 62 H     0.00535   -0.00298    0.00552
 63 H    -0.02133    0.02466    0.01377
 64 H    -0.00292   -0.00017    0.00534
 65 H     0.00127   -0.00144    0.00064
 66 O     0.06222    0.02269    0.02964
 67 O    -0.00784    0.02697   -0.00076
 68 O     0.00638   -0.00205    0.01056
 69 O    -0.01083    0.01122    0.00387
 70 O     0.00531   -0.00078    0.00257
 71 O    -0.00098   -0.00606   -0.00031
 72 O     0.00090    0.00558    0.00610
 73 O     0.00213    0.00129    0.00408

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:   760.197   760.191   0.7% |
 Symmetrize density:                         0.006     0.006   0.0% |
Forces:                                   4549.080  4549.080   4.5% |-|
Hamiltonian:                               485.838     1.940   0.0% |
 Atomic:                                    76.199     8.091   0.0% |
  XC Correction:                            68.108    68.108   0.1% |
 Calculate atomic Hamiltonians:            296.289   296.289   0.3% |
 Communicate:                                0.014     0.014   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    1.096     1.096   0.0% |
 XC 3D grid:                               110.297   110.297   0.1% |
LCAO initialization:                        84.114     0.162   0.0% |
 LCAO eigensolver:                           7.400     0.002   0.0% |
  Calculate projections:                     0.096     0.096   0.0% |
  DenseAtomicCorrection:                     0.108     0.108   0.0% |
  Distribute overlap matrix:                 0.009     0.009   0.0% |
  Orbital Layouts:                           0.360     0.360   0.0% |
  Potential matrix:                          6.792     6.792   0.0% |
  Sum over cells:                            0.034     0.034   0.0% |
 LCAO to grid:                              73.021    73.021   0.1% |
 Set positions (LCAO WFS):                   3.531     0.741   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     2.249     2.249   0.0% |
  ST tci:                                    0.371     0.371   0.0% |
  mktci:                                     0.168     0.168   0.0% |
PWDescriptor:                                0.102     0.102   0.0% |
Redistribute:                                2.583     2.583   0.0% |
SCF-cycle:                               82569.754    19.268   0.0% |
 Davidson:                               73403.858 22038.093  21.7% |--------|
  Apply H:                                6002.108  5861.766   5.8% |-|
   HMM T:                                  140.342   140.342   0.1% |
  Subspace diag:                         11648.881     0.660   0.0% |
   calc_h_matrix:                         7846.481  1866.912   1.8% ||
    Apply H:                              5979.568  5837.692   5.7% |-|
     HMM T:                                141.877   141.877   0.1% |
   diagonalize:                            140.912   140.912   0.1% |
   rotate_psi:                            3660.829  3660.829   3.6% ||
  calc. matrices:                        24434.892 12557.106  12.4% |----|
   Apply H:                              11877.786 11599.408  11.4% |----|
    HMM T:                                 278.378   278.378   0.3% |
  diagonalize:                            1955.400  1955.400   1.9% ||
  rotate_psi:                             7324.483  7324.483   7.2% |--|
 Density:                                 4918.778     0.044   0.0% |
  Atomic density matrices:                  21.558    21.558   0.0% |
  Mix:                                    1987.351  1987.351   2.0% ||
  Multipole moments:                         1.473     1.473   0.0% |
  Pseudo density:                         2908.352  2908.307   2.9% ||
   Symmetrize density:                       0.046     0.046   0.0% |
 Hamiltonian:                             3127.631    12.336   0.0% |
  Atomic:                                  496.060    57.126   0.1% |
   XC Correction:                          438.934   438.934   0.4% |
  Calculate atomic Hamiltonians:          1899.717  1899.717   1.9% ||
  Communicate:                               0.092     0.092   0.0% |
  Poisson:                                   6.760     6.760   0.0% |
  XC 3D grid:                              712.667   712.667   0.7% |
 Orthonormalize:                          1100.219     0.109   0.0% |
  calc_s_matrix:                           131.388   131.388   0.1% |
  inverse-cholesky:                          6.825     6.825   0.0% |
  projections:                             712.782   712.782   0.7% |
  rotate_psi_s:                            249.115   249.115   0.2% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                   13218.050 13218.050  13.0% |----|
-------------------------------------------------------------------
Total:                                             101669.719 100.0%

Date: Fri Aug 27 01:11:20 2021
