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

User:   hhkri@x072.nifl.fysik.dtu.dk
Date:   Tue Aug 24 22:13:46 2021
Arch:   x86_64
Pid:    10961
Python: 3.6.6
gpaw:   /home/modules/software/GPAW/19.8.1-intel-2018b-ASE-3.18.0-Python-3.6.6/lib/python3.6/site-packages/gpaw
_gpaw:  /home/modules/software/GPAW/19.8.1-intel-2018b-ASE-3.18.0-Python-3.6.6/bin/
        gpaw-python
ase:    /home/modules/software/ASE/3.18.0-intel-2018b-Python-3.6.6/lib/python3.6/site-packages/ase (version 3.18.0)
numpy:  /home/modules/software/Python/3.6.6-intel-2018b/lib/python3.6/site-packages/numpy-1.15.0-py3.6-linux-x86_64.egg/numpy (version 1.15.0)
scipy:  /home/modules/software/Python/3.6.6-intel-2018b/lib/python3.6/site-packages/scipy-1.1.0-py3.6-linux-x86_64.egg/scipy (version 1.1.0)
libxc:  3.0.1
units:  Angstrom and eV
cores:  48

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

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

Initialize ...

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

  Using partial waves for Cu as LCAO basis

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

  Using partial waves for H as LCAO basis

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

  Using partial waves for O as LCAO basis

Reference energy: -2177568.839541

Spin-paired calculation

Occupation numbers:
  Fermi-Dirac: width=0.1000 eV

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

Symmetries present (total): 1

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

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

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

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

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

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

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

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 265.00 MiB
  Calculator: 768.76 MiB
    Density: 33.21 MiB
      Arrays: 12.00 MiB
      Localized functions: 16.60 MiB
      Mixer: 4.61 MiB
    Hamiltonian: 8.29 MiB
      Arrays: 7.84 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.45 MiB
    Wavefunctions: 727.26 MiB
      Arrays psit_nG: 342.86 MiB
      Eigensolver: 367.41 MiB
      Projections: 0.96 MiB
      Projectors: 1.83 MiB
      PW-descriptor: 14.20 MiB

Total number of cores used: 48
Parallelization over k-points: 8
Domain decomposition: 1 x 1 x 6

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

... initialized

Initializing position-dependent things.

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

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 |    |H                 |  
 |   OH         HHO   H  |  
 |    |                  |  
 |   H|O   H OO          |  
 |H   |H     H  H   O    |  
 |  O | HCO    Cu   H Cu |  
 |    |    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      |  
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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     1.163670    1.483983   14.197336    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448837    3.709956   14.197336    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734003    1.483983   14.197336    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019170    3.709956   14.197336    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304336    4.451948   16.296005    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.019170    2.225974   16.296005    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.734003    4.451948   16.296005    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.448837    2.225974   16.296005    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734003    5.935930   14.197336    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019170    8.161904   14.197336    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304336    5.935930   14.197336    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589503    8.161904   14.197336    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589503    6.677921   16.296005    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.304336    8.903895   16.296005    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019170    6.677921   16.296005    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304336    1.483983   14.197336    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589503    3.709956   14.197336    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163670    4.451948   16.296005    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.589503    2.225974   16.296005    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163670    5.935930   14.197336    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448837    8.161904   14.197336    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734003    8.903895   16.296005    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448837    6.677921   16.296005    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163670    8.903895   16.296005    ( 0.0000,  0.0000,  0.0000)
  48 H      0.002416    1.346790   20.298222    ( 0.0000,  0.0000,  0.0000)
  49 H      7.183383    2.160738   19.148361    ( 0.0000,  0.0000,  0.0000)
  50 H      5.791959    2.038974   20.554452    ( 0.0000,  0.0000,  0.0000)
  51 H      2.963709    4.162855   20.275109    ( 0.0000,  0.0000,  0.0000)
  52 H      3.951112    4.182823   19.143011    ( 0.0000,  0.0000,  0.0000)
  53 H      0.781084    3.717633   20.379614    ( 0.0000,  0.0000,  0.0000)
  54 H      1.215158    4.507145   19.181750    ( 0.0000,  0.0000,  0.0000)
  55 H      4.383027    1.317228   20.527522    ( 0.0000,  0.0000,  0.0000)
  56 H      4.462973    2.893602   20.530919    ( 0.0000,  0.0000,  0.0000)
  57 H      0.458686    6.112179   20.739549    ( 0.0000,  0.0000,  0.0000)
  58 H      6.909188    6.803292   20.890694    ( 0.0000,  0.0000,  0.0000)
  59 H      2.778650    9.055503   20.294178    ( 0.0000,  0.0000,  0.0000)
  60 H      3.753106    8.975126   19.146779    ( 0.0000,  0.0000,  0.0000)
  61 H      0.733485    8.200599   20.487543    ( 0.0000,  0.0000,  0.0000)
  62 H      1.072000    8.927163   19.179295    ( 0.0000,  0.0000,  0.0000)
  63 H      4.777757    5.955982   20.669698    ( 0.0000,  0.0000,  0.0000)
  64 H      4.684209    7.379322   20.659161    ( 0.0000,  0.0000,  0.0000)
  65 O      7.182442    2.077707   20.138936    ( 0.0000,  0.0000,  0.0000)
  66 O      3.863446    4.101356   20.128768    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102072    8.998921   20.166608    ( 0.0000,  0.0000,  0.0000)
  68 O      4.881741    2.081476   20.828916    ( 0.0000,  0.0000,  0.0000)
  69 O      0.093657    6.901455   20.964215    ( 0.0000,  0.0000,  0.0000)
  70 O      3.680874    9.069348   20.133087    ( 0.0000,  0.0000,  0.0000)
  71 O      1.306949    4.416758   20.164149    ( 0.0000,  0.0000,  0.0000)
  72 O      5.237215    6.701238   20.850448    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:14:51  +0.59   +inf  -313.122422    3             
iter:   2  22:15:09  -1.42  -1.12  -301.595301    4             
iter:   3  22:15:26  -0.78  -1.15  -352.152220    39            
iter:   4  22:15:44  -0.29  -1.07  -323.838012    36            
iter:   5  22:16:02  -1.61  -1.40  -286.417964    35            
iter:   6  22:16:19  -1.70  -1.50  -272.197912    3             
iter:   7  22:16:37  -0.92  -1.64  -348.827741    40            
iter:   8  22:16:54  -0.57  -1.22  -281.006759    37            
iter:   9  22:17:12  -1.77  -1.56  -284.772097    4             
iter:  10  22:17:30  -1.41  -1.53  -268.084995    4             
iter:  11  22:17:47  -2.14  -1.79  -264.793387    4             
iter:  12  22:18:05  -2.18  -2.00  -264.373202    4             
iter:  13  22:18:23  -2.60  -2.08  -264.181807    36            
iter:  14  22:18:40  -2.96  -2.11  -263.804583    3             
iter:  15  22:18:58  -3.08  -2.21  -263.676269    4             
iter:  16  22:19:16  -3.56  -2.54  -263.524253    3             
iter:  17  22:19:33  -4.39  -2.85  -263.512937    3             
iter:  18  22:19:51  -3.84  -2.90  -263.513675    3             
iter:  19  22:20:09  -4.75  -3.03  -263.515552    3             
iter:  20  22:20:26  -4.27  -3.11  -263.507711    3             
iter:  21  22:20:44  -4.74  -3.41  -263.507433    2             
iter:  22  22:21:02  -5.75  -3.52  -263.506607    2             
iter:  23  22:21:19  -5.03  -3.56  -263.506839    3             
iter:  24  22:21:37  -5.75  -3.74  -263.506426    3             
iter:  25  22:21:54  -6.57  -3.97  -263.506396    2             
iter:  26  22:22:12  -5.95  -3.99  -263.506372    3             
iter:  27  22:22:30  -6.88  -4.22  -263.506379    2             
iter:  28  22:22:47  -6.76  -4.28  -263.506354    2             
iter:  29  22:23:05  -7.47  -4.39  -263.506355    2             

Converged after 29 iterations.

Dipole moment: (24.388373, -22.119811, 0.390028) |e|*Ang

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

Kinetic:       -552.821331
Potential:     +417.683180
External:        +0.000000
XC:            -138.880022
Entropy (-ST):   -0.556029
Local:          +10.789833
--------------------------
Free energy:   -263.784369
Extrapolated:  -263.506355

Fermi level: -2.01188

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.25669    0.23011
  0   295     -2.21745    0.22163
  0   296     -2.19827    0.21644
  0   297     -2.04254    0.14401

  1   294     -2.30425    0.23725
  1   295     -2.29526    0.23612
  1   296     -2.24480    0.22782
  1   297     -2.15973    0.20359


No gap

Forces in eV/Ang:
  0 Cu    0.00034   -0.00372    0.03872
  1 Cu    0.00260    0.00145    0.04576
  2 Cu    0.00094   -0.00199    0.04067
  3 Cu   -0.00055    0.00224    0.04563
  4 Cu    0.00072    0.00408   -0.02583
  5 Cu    0.00152    0.00183   -0.01986
  6 Cu    0.00051    0.00344   -0.02210
  7 Cu   -0.00112    0.00158   -0.01787
  8 Cu    0.00652    0.00567   -0.01306
  9 Cu   -0.00286   -0.01393   -0.01042
 10 Cu   -0.00321    0.00635   -0.00186
 11 Cu    0.00223   -0.00753   -0.00138
 12 Cu    0.00038   -0.02970    0.05103
 13 Cu    0.00480    0.00272    0.07448
 14 Cu   -0.01006   -0.01058    0.04638
 15 Cu   -0.00320   -0.00153    0.07838
 16 Cu    0.00033    0.00102    0.04428
 17 Cu    0.00148    0.00250    0.03910
 18 Cu    0.00046    0.00449    0.04140
 19 Cu   -0.00179    0.00248    0.04396
 20 Cu    0.00100    0.00111   -0.02065
 21 Cu    0.00063    0.00488   -0.01659
 22 Cu    0.00030    0.00621   -0.01863
 23 Cu   -0.00462    0.00061    0.00054
 24 Cu    0.00361   -0.00169    0.01192
 25 Cu    0.00067   -0.00460    0.02384
 26 Cu    0.00004   -0.00187    0.00981
 27 Cu    0.01831   -0.00345    0.01629
 28 Cu    0.00431    0.02391    0.04418
 29 Cu   -0.01551    0.00050    0.02195
 30 Cu    0.00026   -0.00049    0.04450
 31 Cu   -0.00044    0.00133    0.04266
 32 Cu    0.00126    0.00152   -0.01625
 33 Cu    0.00003    0.00409   -0.02601
 34 Cu   -0.00157    0.00051   -0.00746
 35 Cu    0.00158   -0.00619   -0.00753
 36 Cu    0.00656   -0.01461    0.04919
 37 Cu    0.00430   -0.00243    0.07901
 38 Cu    0.00048    0.00294    0.04109
 39 Cu    0.00177    0.00234    0.04624
 40 Cu   -0.00183    0.00278   -0.02045
 41 Cu    0.00215    0.00376   -0.01807
 42 Cu    0.00036    0.00292   -0.01652
 43 Cu    0.00560   -0.00182    0.00454
 44 Cu   -0.00212   -0.00690   -0.00595
 45 Cu   -0.01276    0.00223    0.03984
 46 Cu   -0.00122   -0.00054    0.05086
 47 Cu    0.01037    0.01289    0.04568
 48 H     2.86495   -3.84312    0.86568
 49 H    -0.02151    0.02495   -0.19133
 50 H     3.51092   -0.16210   -0.87534
 51 H    -4.89485    0.40778    0.83763
 52 H     0.07695    0.04410   -0.21655
 53 H    -3.19911   -4.16591    1.22897
 54 H    -0.08991    0.01550   -0.23452
 55 H    -1.71972   -2.70221   -0.90035
 56 H    -1.43128    2.87350   -0.88802
 57 H     2.37218   -4.66400   -1.28076
 58 H    -5.27783   -0.41668   -0.34529
 59 H    -4.84246   -0.13369    0.89595
 60 H     0.04569   -0.04651   -0.18689
 61 H    -1.60772   -3.54988    1.29205
 62 H    -0.06626   -0.12606   -0.18384
 63 H    -2.72417   -4.85202   -1.08120
 64 H    -3.27944    4.37486   -1.12738
 65 O    -2.17118    4.42824   -1.05692
 66 O     4.91499    0.56583   -1.07495
 67 O     1.78324    3.70035   -1.45247
 68 O    -0.09075    0.00318    3.84556
 69 O     3.22481    4.52530    2.17573
 70 O     4.78579   -0.70027   -1.15700
 71 O     2.59315    4.21998   -1.06742
 72 O     5.33342    0.42177    2.11812

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.163889    1.484173   14.196899    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448741    3.709490   14.196987    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733896    1.484195   14.197274    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019245    3.709704   14.197290    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304349    4.450952   16.297715    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.019331    2.226065   16.298501    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733666    4.451593   16.297559    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.448729    2.225922   16.298632    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733848    5.935951   14.197355    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019291    8.161847   14.197736    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304359    5.935776   14.198135    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589505    8.161841   14.197665    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590117    6.677806   16.296551    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.304481    8.904697   16.297485    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018650    6.677938   16.296740    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304284    1.484000   14.197086    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589556    3.709749   14.197084    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163890    4.451458   16.297653    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.589647    2.225892   16.298653    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163858    5.935869   14.197489    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448766    8.161673   14.197137    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733576    8.903970   16.297340    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448796    6.677903   16.297709    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164018    8.904327   16.297536    ( 0.0000,  0.0000,  0.0000)
  48 H      0.098434    1.217989   20.327235    ( 0.0000,  0.0000,  0.0000)
  49 H      7.182662    2.161574   19.141949    ( 0.0000,  0.0000,  0.0000)
  50 H      5.909626    2.033541   20.525116    ( 0.0000,  0.0000,  0.0000)
  51 H      2.799660    4.176521   20.303182    ( 0.0000,  0.0000,  0.0000)
  52 H      3.953691    4.184302   19.135753    ( 0.0000,  0.0000,  0.0000)
  53 H      0.673867    3.578014   20.420803    ( 0.0000,  0.0000,  0.0000)
  54 H      1.212145    4.507664   19.173890    ( 0.0000,  0.0000,  0.0000)
  55 H      4.325391    1.226664   20.497347    ( 0.0000,  0.0000,  0.0000)
  56 H      4.415004    2.989906   20.501157    ( 0.0000,  0.0000,  0.0000)
  57 H      0.538189    5.955867   20.696625    ( 0.0000,  0.0000,  0.0000)
  58 H      6.732304    6.789327   20.879122    ( 0.0000,  0.0000,  0.0000)
  59 H      2.616357    9.051023   20.324205    ( 0.0000,  0.0000,  0.0000)
  60 H      3.754637    8.973568   19.140516    ( 0.0000,  0.0000,  0.0000)
  61 H      0.679603    8.081626   20.530845    ( 0.0000,  0.0000,  0.0000)
  62 H      1.069780    8.922938   19.173134    ( 0.0000,  0.0000,  0.0000)
  63 H      4.686458    5.793368   20.633462    ( 0.0000,  0.0000,  0.0000)
  64 H      4.574300    7.525944   20.621377    ( 0.0000,  0.0000,  0.0000)
  65 O      7.109676    2.226118   20.103513    ( 0.0000,  0.0000,  0.0000)
  66 O      4.028170    4.120320   20.092742    ( 0.0000,  0.0000,  0.0000)
  67 O      1.161837    9.122937   20.117929    ( 0.0000,  0.0000,  0.0000)
  68 O      4.878699    2.081583   20.957798    ( 0.0000,  0.0000,  0.0000)
  69 O      0.201735    7.053119   21.037134    ( 0.0000,  0.0000,  0.0000)
  70 O      3.841268    9.045879   20.094311    ( 0.0000,  0.0000,  0.0000)
  71 O      1.393857    4.558189   20.128374    ( 0.0000,  0.0000,  0.0000)
  72 O      5.415963    6.715373   20.921436    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:23:36  +1.77   +inf  -3101.961639    42            
iter:   2  22:23:54  +2.93  -0.34  -16763.063026    41            
iter:   3  22:24:11  +1.96  -0.18  -6796.121637    37            
iter:   4  22:24:29  +1.25  -0.31  -3909.160513    37            
iter:   5  22:24:47  +1.40  -0.32  -1690.132876    39            
iter:   6  22:25:04  +0.09  -0.46  -3477.951132    35            
iter:   7  22:25:22  +2.23  -0.32   237.578253    43            
iter:   8  22:25:40  +1.89  -0.77  -1958.790206    36            
iter:   9  22:25:57  +1.99  -0.54  -905.600246    38            
iter:  10  22:26:15  +0.70  -0.79  -552.614047    41            
iter:  11  22:26:33  +0.08  -1.01  -422.172350    5             
iter:  12  22:26:51  -0.48  -1.05  -447.741665    35            
iter:  13  22:27:08  +0.11  -1.02  -555.584077    34            
iter:  14  22:27:26  +0.25  -1.03  -516.439024    40            
iter:  15  22:27:44  -0.89  -0.95  -475.955835    36            
iter:  16  22:28:01  -0.84  -1.03  -498.425958    38            
iter:  17  22:28:19  -1.03  -1.03  -449.252327    36            
iter:  18  22:28:37  -1.44  -1.15  -386.851913    36            
iter:  19  22:28:54  -1.64  -1.15  -344.827989    37            
iter:  20  22:29:12  -0.93  -1.22  -292.222932    39            
iter:  21  22:29:30  -1.31  -1.45  -277.278857    36            
iter:  22  22:29:47  -2.33  -1.45  -277.616887    33            
iter:  23  22:30:05  -1.89  -1.47  -276.106844    32            
iter:  24  22:30:23  -2.14  -1.50  -271.843676    3             
iter:  25  22:30:41  -2.28  -1.60  -268.092375    4             
iter:  26  22:30:58  -1.47  -1.68  -265.610092    35            
iter:  27  22:31:16  -2.11  -1.88  -263.746236    37            
iter:  28  22:31:34  -2.55  -2.03  -263.061700    31            
iter:  29  22:31:51  -3.06  -2.10  -262.379006    35            
iter:  30  22:32:09  -3.12  -2.22  -262.096956    35            
iter:  31  22:32:27  -2.96  -2.31  -261.875093    28            
iter:  32  22:32:44  -3.97  -2.55  -261.815565    4             
iter:  33  22:33:02  -3.70  -2.65  -261.791399    4             
iter:  34  22:33:20  -3.71  -2.71  -261.801188    32            
iter:  35  22:33:38  -3.50  -2.79  -261.774258    4             
iter:  36  22:33:55  -4.51  -2.96  -261.776068    3             
iter:  37  22:34:13  -4.00  -3.04  -261.769729    3             
iter:  38  22:34:31  -4.40  -3.16  -261.768708    4             
iter:  39  22:34:48  -4.84  -3.21  -261.766410    3             
iter:  40  22:35:06  -5.50  -3.57  -261.765155    3             
iter:  41  22:35:24  -5.30  -3.72  -261.764694    3             
iter:  42  22:35:41  -5.59  -3.77  -261.764708    3             
iter:  43  22:35:59  -5.62  -3.81  -261.764750    3             
iter:  44  22:36:17  -6.83  -3.95  -261.764704    3             
iter:  45  22:36:35  -6.06  -4.06  -261.764520    3             
iter:  46  22:36:52  -7.15  -4.40  -261.764515    2             
iter:  47  22:37:10  -7.66  -4.69  -261.764538    2             

Converged after 47 iterations.

Dipole moment: (17.465466, -25.230255, 0.200781) |e|*Ang

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

Kinetic:       -644.760409
Potential:     +485.769102
External:        +0.000000
XC:            -113.513495
Entropy (-ST):   -0.555539
Local:          +11.018034
--------------------------
Free energy:   -262.042307
Extrapolated:  -261.764538

Fermi level: -2.14535

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.39089    0.23024
  0   295     -2.34962    0.22130
  0   296     -2.33154    0.21638
  0   297     -2.17544    0.14366

  1   294     -2.43801    0.23729
  1   295     -2.42868    0.23611
  1   296     -2.37956    0.22808
  1   297     -2.30054    0.20630


No gap

Forces in eV/Ang:
  0 Cu    0.00151   -0.00286    0.04167
  1 Cu    0.00303    0.00104    0.04341
  2 Cu    0.00037   -0.00064    0.04306
  3 Cu   -0.00072    0.00238    0.04692
  4 Cu    0.00199    0.00369   -0.02457
  5 Cu    0.00199    0.00182   -0.02028
  6 Cu   -0.00021    0.00338   -0.02187
  7 Cu   -0.00095    0.00141   -0.01468
  8 Cu    0.00480    0.00328   -0.01398
  9 Cu   -0.00331   -0.00933   -0.01261
 10 Cu   -0.00343    0.00297    0.00224
 11 Cu    0.00276   -0.00442    0.00393
 12 Cu    0.00927   -0.01754    0.03522
 13 Cu    0.00161   -0.00142    0.04270
 14 Cu   -0.01797   -0.00588    0.01889
 15 Cu   -0.00661    0.00354    0.07294
 16 Cu    0.00010    0.00055    0.04584
 17 Cu    0.00054    0.00260    0.04141
 18 Cu    0.00053    0.00357    0.04357
 19 Cu   -0.00169    0.00307    0.04339
 20 Cu    0.00044    0.00093   -0.01673
 21 Cu    0.00144    0.00481   -0.01292
 22 Cu   -0.00056    0.00639   -0.01748
 23 Cu   -0.00493   -0.00127   -0.00002
 24 Cu    0.00401   -0.00143    0.00949
 25 Cu    0.00201   -0.00421    0.01756
 26 Cu    0.00070   -0.00259    0.00265
 27 Cu    0.01618   -0.00249    0.02559
 28 Cu    0.01195    0.01658    0.03783
 29 Cu   -0.01203   -0.00025    0.01489
 30 Cu   -0.00035    0.00034    0.04613
 31 Cu   -0.00074    0.00091    0.04403
 32 Cu    0.00057    0.00111   -0.01561
 33 Cu   -0.00043    0.00361   -0.02787
 34 Cu    0.00073    0.00054   -0.00228
 35 Cu    0.00201   -0.00495   -0.00789
 36 Cu    0.00583   -0.01592    0.06432
 37 Cu    0.01253   -0.00248    0.05815
 38 Cu    0.00060    0.00172    0.04356
 39 Cu    0.00237    0.00235    0.04735
 40 Cu   -0.00236    0.00265   -0.02032
 41 Cu    0.00331    0.00404   -0.01580
 42 Cu    0.00065    0.00302   -0.01619
 43 Cu    0.00487   -0.00298   -0.00276
 44 Cu   -0.00328   -0.00591   -0.00709
 45 Cu   -0.01616   -0.00047    0.01137
 46 Cu   -0.00340    0.00063    0.05295
 47 Cu    0.00613    0.00661    0.04987
 48 H    -0.59441    1.85827   -0.66448
 49 H    -0.18794    0.20016   -1.67095
 50 H    -1.52116    0.37525    0.71748
 51 H     2.32925    0.32485   -0.67425
 52 H     0.30574    0.04502   -1.81913
 53 H     1.84490    2.77915   -1.01399
 54 H    -0.00064    0.21343   -1.56811
 55 H     0.95503    0.99432    0.74753
 56 H     0.91961   -0.97432    0.65992
 57 H    -0.35277    4.15128    0.95775
 58 H     1.47718    1.27555    0.23851
 59 H     1.85959    0.17686   -0.68273
 60 H     0.27129   -0.08026   -1.89269
 61 H    -0.19646   -0.90235    0.39004
 62 H     0.02786    0.04650   -1.48589
 63 H     3.23899    2.57860    0.94177
 64 H     3.42485   -1.81275    0.85814
 65 O     3.21947   -1.84428    1.69044
 66 O    -3.59153    1.64770    1.67659
 67 O    -0.17498    0.03110    1.60029
 68 O    -0.02818   -0.19736   -0.48768
 69 O    -0.86577   -4.56615   -1.45521
 70 O    -3.52835   -1.74786    1.75591
 71 O    -2.37891   -3.51759    2.65790
 72 O    -6.67848   -0.85680   -2.15218

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.163748    1.484050   14.197180    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448803    3.709790   14.197212    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733965    1.484058   14.197314    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019197    3.709866   14.197320    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304341    4.451593   16.296615    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.019227    2.226006   16.296895    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733883    4.451821   16.296559    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.448798    2.225955   16.296941    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733948    5.935937   14.197343    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019213    8.161884   14.197479    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304344    5.935875   14.197621    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589504    8.161882   14.197454    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589722    6.677880   16.296199    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.304388    8.904181   16.296533    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018985    6.677927   16.296267    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304318    1.483989   14.197247    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589522    3.709882   14.197246    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163749    4.451773   16.296592    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.589554    2.225945   16.296949    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163737    5.935908   14.197391    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448811    8.161821   14.197265    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733851    8.903922   16.296481    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448822    6.677915   16.296612    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163794    8.904049   16.296551    ( 0.0000,  0.0000,  0.0000)
  48 H      0.036652    1.300864   20.308567    ( 0.0000,  0.0000,  0.0000)
  49 H      7.183126    2.161036   19.146075    ( 0.0000,  0.0000,  0.0000)
  50 H      5.833915    2.037037   20.543992    ( 0.0000,  0.0000,  0.0000)
  51 H      2.905215    4.167727   20.285119    ( 0.0000,  0.0000,  0.0000)
  52 H      3.952032    4.183351   19.140423    ( 0.0000,  0.0000,  0.0000)
  53 H      0.742854    3.667850   20.394300    ( 0.0000,  0.0000,  0.0000)
  54 H      1.214084    4.507330   19.178947    ( 0.0000,  0.0000,  0.0000)
  55 H      4.362476    1.284936   20.516763    ( 0.0000,  0.0000,  0.0000)
  56 H      4.445869    2.927941   20.520307    ( 0.0000,  0.0000,  0.0000)
  57 H      0.487034    6.056444   20.724244    ( 0.0000,  0.0000,  0.0000)
  58 H      6.846118    6.798312   20.886568    ( 0.0000,  0.0000,  0.0000)
  59 H      2.720782    9.053906   20.304884    ( 0.0000,  0.0000,  0.0000)
  60 H      3.753652    8.974571   19.144546    ( 0.0000,  0.0000,  0.0000)
  61 H      0.714273    8.158178   20.502983    ( 0.0000,  0.0000,  0.0000)
  62 H      1.071209    8.925657   19.177098    ( 0.0000,  0.0000,  0.0000)
  63 H      4.745203    5.898000   20.656778    ( 0.0000,  0.0000,  0.0000)
  64 H      4.645020    7.431602   20.645688    ( 0.0000,  0.0000,  0.0000)
  65 O      7.156497    2.130625   20.126305    ( 0.0000,  0.0000,  0.0000)
  66 O      3.922181    4.108118   20.115922    ( 0.0000,  0.0000,  0.0000)
  67 O      1.123382    9.043140   20.149250    ( 0.0000,  0.0000,  0.0000)
  68 O      4.880656    2.081514   20.874870    ( 0.0000,  0.0000,  0.0000)
  69 O      0.132194    6.955533   20.990215    ( 0.0000,  0.0000,  0.0000)
  70 O      3.738065    9.060980   20.119261    ( 0.0000,  0.0000,  0.0000)
  71 O      1.337937    4.467187   20.151393    ( 0.0000,  0.0000,  0.0000)
  72 O      5.300950    6.706278   20.875760    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:37:41  -0.98   +inf  -387.477154    36            
iter:   2  22:37:59  +1.03  -1.06  -659.655887    39            
iter:   3  22:38:16  +1.38  -0.75  -903.493298    36            
iter:   4  22:38:34  -0.38  -0.70  -395.933435    37            
iter:   5  22:38:52  -1.41  -1.12  -446.072260    38            
iter:   6  22:39:09  -1.82  -1.06  -368.888089    4             
iter:   7  22:39:27  -1.72  -1.26  -317.497510    5             
iter:   8  22:39:45  -0.94  -1.43  -270.447669    33            
iter:   9  22:40:02  -2.33  -1.73  -270.412202    4             
iter:  10  22:40:20  -2.13  -1.75  -274.969893    3             
iter:  11  22:40:38  -3.54  -1.65  -274.951688    3             
iter:  12  22:40:55  -1.90  -1.64  -269.204945    4             
iter:  13  22:41:13  -1.76  -1.78  -273.059008    35            
iter:  14  22:41:31  -1.62  -1.72  -268.672499    34            
iter:  15  22:41:48  -2.14  -1.91  -267.860096    34            
iter:  16  22:42:06  -2.14  -1.94  -267.559258    34            
iter:  17  22:42:24  -2.99  -1.98  -267.866636    4             
iter:  18  22:42:41  -3.64  -1.94  -267.863304    4             
iter:  19  22:42:59  -3.15  -1.92  -268.066026    35            
iter:  20  22:43:17  -3.77  -1.88  -267.923959    3             
iter:  21  22:43:35  -4.56  -1.90  -267.849475    3             
iter:  22  22:43:52  -3.00  -1.91  -268.158658    35            
iter:  23  22:44:10  -2.29  -1.89  -266.657329    4             
iter:  24  22:44:28  -2.75  -2.14  -266.594124    3             
iter:  25  22:44:45  -3.75  -2.11  -266.430983    3             
iter:  26  22:45:03  -2.77  -2.16  -266.294876    30            
iter:  27  22:45:21  -2.83  -2.31  -266.380522    4             
iter:  28  22:45:38  -3.61  -2.27  -266.162364    4             
iter:  29  22:45:56  -3.36  -2.42  -266.067326    35            
iter:  30  22:46:14  -3.72  -2.45  -265.995957    4             
iter:  31  22:46:31  -3.20  -2.59  -265.997968    4             
iter:  32  22:46:49  -3.68  -2.75  -265.955266    35            
iter:  33  22:47:07  -4.04  -2.96  -265.933247    3             
iter:  34  22:47:24  -4.32  -3.05  -265.930561    3             
iter:  35  22:47:42  -5.06  -3.19  -265.929498    2             
iter:  36  22:48:00  -5.27  -3.25  -265.929923    3             
iter:  37  22:48:17  -5.25  -3.32  -265.929455    3             
iter:  38  22:48:35  -6.18  -3.38  -265.929222    3             
iter:  39  22:48:53  -5.16  -3.45  -265.929323    4             
iter:  40  22:49:10  -6.16  -3.85  -265.929341    3             
iter:  41  22:49:28  -6.29  -3.93  -265.929291    3             
iter:  42  22:49:46  -6.52  -4.05  -265.929226    3             
iter:  43  22:50:03  -7.23  -4.12  -265.929202    3             
iter:  44  22:50:21  -6.79  -4.21  -265.929186    3             
iter:  45  22:50:39  -7.24  -4.37  -265.929190    2             
iter:  46  22:50:56  -7.77  -4.51  -265.929208    2             

Converged after 46 iterations.

Dipole moment: (21.258076, -24.142522, 0.337553) |e|*Ang

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

Kinetic:       -599.618176
Potential:     +450.278706
External:        +0.000000
XC:            -127.255621
Entropy (-ST):   -0.555689
Local:          +10.943728
--------------------------
Free energy:   -266.207053
Extrapolated:  -265.929208

Fermi level: -2.04299

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.28778    0.23010
  0   295     -2.24824    0.22155
  0   296     -2.22968    0.21652
  0   297     -2.07369    0.14404

  1   294     -2.33555    0.23728
  1   295     -2.32658    0.23615
  1   296     -2.27631    0.22790
  1   297     -2.19188    0.20398


No gap

Forces in eV/Ang:
  0 Cu    0.00094   -0.00283    0.03882
  1 Cu    0.00271    0.00128    0.04512
  2 Cu    0.00071   -0.00100    0.04043
  3 Cu   -0.00033    0.00226    0.04531
  4 Cu    0.00186    0.00349   -0.02458
  5 Cu    0.00222    0.00255   -0.01944
  6 Cu   -0.00031    0.00294   -0.02104
  7 Cu   -0.00095    0.00229   -0.01586
  8 Cu    0.00572    0.00509   -0.01835
  9 Cu   -0.00224   -0.01346   -0.01599
 10 Cu   -0.00232    0.00567   -0.00515
 11 Cu    0.00266   -0.00751   -0.00436
 12 Cu    0.00319   -0.02651    0.04463
 13 Cu    0.00378    0.00092    0.06239
 14 Cu   -0.01238   -0.00980    0.03384
 15 Cu   -0.00415   -0.00002    0.07573
 16 Cu   -0.00006    0.00037    0.04395
 17 Cu    0.00077    0.00247    0.03852
 18 Cu    0.00081    0.00371    0.04131
 19 Cu   -0.00169    0.00263    0.04272
 20 Cu    0.00034    0.00153   -0.01860
 21 Cu    0.00110    0.00411   -0.01465
 22 Cu   -0.00067    0.00560   -0.01761
 23 Cu   -0.00365   -0.00048   -0.00449
 24 Cu    0.00411   -0.00045    0.00648
 25 Cu    0.00051   -0.00479    0.01686
 26 Cu   -0.00075   -0.00111    0.00268
 27 Cu    0.01688   -0.00314    0.01859
 28 Cu    0.00644    0.02220    0.04066
 29 Cu   -0.01400    0.00029    0.02003
 30 Cu   -0.00018    0.00033    0.04426
 31 Cu   -0.00082    0.00117    0.04248
 32 Cu    0.00035    0.00215   -0.01528
 33 Cu   -0.00031    0.00348   -0.02601
 34 Cu   -0.00150    0.00067   -0.01017
 35 Cu    0.00070   -0.00672   -0.01264
 36 Cu    0.00609   -0.01625    0.05141
 37 Cu    0.00691   -0.00249    0.06832
 38 Cu    0.00047    0.00202    0.04081
 39 Cu    0.00225    0.00229    0.04543
 40 Cu   -0.00224    0.00327   -0.02000
 41 Cu    0.00320    0.00444   -0.01680
 42 Cu    0.00099    0.00214   -0.01590
 43 Cu    0.00493   -0.00267   -0.00273
 44 Cu   -0.00186   -0.00542   -0.01140
 45 Cu   -0.01335    0.00229    0.02664
 46 Cu   -0.00167   -0.00027    0.05046
 47 Cu    0.00866    0.01188    0.04448
 48 H     0.08502    0.14615   -0.04010
 49 H    -0.11836    0.14114   -0.84676
 50 H     1.14312    0.04388   -0.23902
 51 H     0.25147    0.10844   -0.04482
 52 H     0.23067    0.05229   -0.91051
 53 H     0.43379    0.66551   -0.22492
 54 H    -0.06024    0.13980   -0.86815
 55 H    -0.51589   -0.99186   -0.25773
 56 H    -0.37960    1.07381   -0.27734
 57 H     0.35773    0.41343    0.07421
 58 H    -0.16588    0.45162    0.07604
 59 H     0.05715   -0.00554   -0.03335
 60 H     0.19690   -0.06787   -0.90687
 61 H    -0.31607   -0.80889    0.28370
 62 H    -0.01797   -0.02805   -0.77800
 63 H     0.60112    0.05299    0.15380
 64 H     0.54817    0.13554    0.12262
 65 O     1.10523    0.13187    0.43721
 66 O    -0.63357    1.06710    0.41881
 67 O     0.29086    0.74019    0.33117
 68 O     0.03662   -0.06737    1.86278
 69 O     0.28763   -0.99208    0.29265
 70 O    -0.54620   -1.00649    0.40210
 71 O    -1.04851   -0.94841    1.05975
 72 O    -1.72096   -0.27523   -0.49284

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.164324    1.484562   14.195390    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448575    3.708445   14.195658    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733727    1.484628   14.196824    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019459    3.709118   14.196907    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304639    4.448928   16.301108    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.019612    2.226111   16.303199    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732666    4.450839   16.300021    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.448392    2.225943   16.304508    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733577    5.935897   14.196932    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019619    8.161830   14.198164    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304396    5.935399   14.199352    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589435    8.161765   14.197772    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591414    6.677566   16.298035    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305015    8.906406   16.300610    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017578    6.677957   16.298277    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304168    1.484054   14.196253    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589598    3.709216   14.196024    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164358    4.450166   16.301700    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.590224    2.225697   16.303834    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164233    5.935648   14.197171    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448625    8.161270   14.196168    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.732525    8.904150   16.299230    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448659    6.677886   16.301644    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164669    8.905241   16.300992    ( 0.0000,  0.0000,  0.0000)
  48 H      0.065097    1.286769   20.311078    ( 0.0000,  0.0000,  0.0000)
  49 H      7.172027    2.174268   19.066398    ( 0.0000,  0.0000,  0.0000)
  50 H      5.964846    2.039930   20.515601    ( 0.0000,  0.0000,  0.0000)
  51 H      2.893303    4.180685   20.286992    ( 0.0000,  0.0000,  0.0000)
  52 H      3.973915    4.188503   19.054670    ( 0.0000,  0.0000,  0.0000)
  53 H      0.759984    3.699462   20.382331    ( 0.0000,  0.0000,  0.0000)
  54 H      1.207867    4.520369   19.096982    ( 0.0000,  0.0000,  0.0000)
  55 H      4.302415    1.173803   20.486461    ( 0.0000,  0.0000,  0.0000)
  56 H      4.400483    3.047884   20.488281    ( 0.0000,  0.0000,  0.0000)
  57 H      0.537158    6.061167   20.721905    ( 0.0000,  0.0000,  0.0000)
  58 H      6.792860    6.837081   20.891119    ( 0.0000,  0.0000,  0.0000)
  59 H      2.691277    9.052433   20.308238    ( 0.0000,  0.0000,  0.0000)
  60 H      3.772188    8.967961   19.059342    ( 0.0000,  0.0000,  0.0000)
  61 H      0.673494    8.057874   20.538500    ( 0.0000,  0.0000,  0.0000)
  62 H      1.069071    8.922158   19.103833    ( 0.0000,  0.0000,  0.0000)
  63 H      4.781219    5.868041   20.663233    ( 0.0000,  0.0000,  0.0000)
  64 H      4.672150    7.475566   20.648927    ( 0.0000,  0.0000,  0.0000)
  65 O      7.243102    2.174634   20.159142    ( 0.0000,  0.0000,  0.0000)
  66 O      3.898903    4.210862   20.146928    ( 0.0000,  0.0000,  0.0000)
  67 O      1.163090    9.138173   20.169440    ( 0.0000,  0.0000,  0.0000)
  68 O      4.883391    2.075308   21.074755    ( 0.0000,  0.0000,  0.0000)
  69 O      0.181960    6.896304   21.032909    ( 0.0000,  0.0000,  0.0000)
  70 O      3.721939    8.962875   20.148132    ( 0.0000,  0.0000,  0.0000)
  71 O      1.259608    4.409802   20.241723    ( 0.0000,  0.0000,  0.0000)
  72 O      5.180125    6.683856   20.845403    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:51:27  +0.10   +inf  -360.247078    40            
iter:   2  22:51:45  +1.54  -1.06  -1359.339447    3             
iter:   3  22:52:03  -0.26  -0.56  -361.550571    35            
iter:   4  22:52:20  -1.58  -1.16  -390.844138    40            
iter:   5  22:52:38  -0.69  -1.05  -326.509205    3             
iter:   6  22:52:56  -0.55  -1.19  -296.977457    36            
iter:   7  22:53:13  +0.15  -1.30  -257.615120    4             
iter:   8  22:53:31  -0.37  -1.93  -266.967069    4             
iter:   9  22:53:49  -1.63  -1.83  -266.835417    3             
iter:  10  22:54:06  -2.41  -1.88  -266.487017    4             
iter:  11  22:54:24  -2.54  -1.94  -265.721203    4             
iter:  12  22:54:42  -2.43  -2.06  -264.514041    4             
iter:  13  22:55:00  -2.62  -2.24  -264.336462    4             
iter:  14  22:55:17  -3.17  -2.19  -264.035142    4             
iter:  15  22:55:35  -3.66  -2.39  -263.983555    3             
iter:  16  22:55:53  -3.19  -2.49  -263.940275    3             
iter:  17  22:56:11  -4.16  -2.54  -263.885761    3             
iter:  18  22:56:28  -4.16  -2.71  -263.875709    3             
iter:  19  22:56:46  -4.04  -2.88  -263.871879    4             
iter:  20  22:57:04  -4.62  -3.06  -263.871122    3             
iter:  21  22:57:22  -4.52  -3.06  -263.867035    3             
iter:  22  22:57:39  -5.46  -3.27  -263.866416    3             
iter:  23  22:57:57  -5.27  -3.36  -263.866616    3             
iter:  24  22:58:15  -5.14  -3.46  -263.867579    2             
iter:  25  22:58:32  -6.19  -3.52  -263.867041    2             
iter:  26  22:58:50  -5.42  -3.63  -263.867609    3             
iter:  27  22:59:08  -5.74  -3.72  -263.867536    3             
iter:  28  22:59:26  -5.93  -4.11  -263.867349    3             
iter:  29  22:59:43  -6.57  -4.24  -263.867344    2             
iter:  30  23:00:01  -6.98  -4.35  -263.867308    2             
iter:  31  23:00:19  -7.89  -4.65  -263.867316    2             

Converged after 31 iterations.

Dipole moment: (21.224394, -20.141350, -0.116941) |e|*Ang

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

Kinetic:       -631.928257
Potential:     +474.938089
External:        +0.000000
XC:            -117.564041
Entropy (-ST):   -0.558102
Local:          +10.965945
--------------------------
Free energy:   -264.146367
Extrapolated:  -263.867316

Fermi level: -2.40377

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.65757    0.23169
  0   295     -2.60817    0.22133
  0   296     -2.58701    0.21551
  0   297     -2.43538    0.14459

  1   294     -2.69804    0.23748
  1   295     -2.68492    0.23582
  1   296     -2.63779    0.22804
  1   297     -2.55079    0.20327


No gap

Forces in eV/Ang:
  0 Cu    0.00168   -0.00309    0.03711
  1 Cu    0.00309    0.00072    0.04062
  2 Cu    0.00009   -0.00211    0.03985
  3 Cu    0.00003    0.00267    0.04572
  4 Cu    0.00271    0.00351   -0.03094
  5 Cu    0.00307    0.00098   -0.02353
  6 Cu   -0.00009    0.00326   -0.02731
  7 Cu   -0.00173    0.00010   -0.01622
  8 Cu    0.00378    0.00286    0.01756
  9 Cu   -0.00311   -0.00635    0.00674
 10 Cu   -0.00172    0.00344    0.01757
 11 Cu    0.00067   -0.00240    0.01453
 12 Cu   -0.00141   -0.01343    0.03669
 13 Cu    0.00040    0.00175    0.05183
 14 Cu   -0.00513   -0.01212    0.07157
 15 Cu    0.00517    0.00346    0.04721
 16 Cu    0.00061    0.00034    0.04458
 17 Cu    0.00134    0.00311    0.03835
 18 Cu   -0.00023    0.00362    0.04036
 19 Cu   -0.00175    0.00418    0.04383
 20 Cu    0.00048   -0.00062   -0.01673
 21 Cu    0.00242    0.00581   -0.01454
 22 Cu   -0.00204    0.00801   -0.01824
 23 Cu   -0.00575   -0.00332    0.01270
 24 Cu    0.00300   -0.00037    0.01664
 25 Cu    0.00203   -0.00699    0.02465
 26 Cu    0.00097   -0.00084    0.01751
 27 Cu    0.00958   -0.00383    0.01377
 28 Cu    0.00334    0.00981    0.03052
 29 Cu   -0.00274    0.00033    0.01237
 30 Cu   -0.00041   -0.00001    0.04546
 31 Cu   -0.00097    0.00097    0.04086
 32 Cu    0.00041   -0.00014   -0.01662
 33 Cu   -0.00128    0.00341   -0.03565
 34 Cu    0.00019    0.00190    0.01440
 35 Cu    0.00314   -0.00247    0.01279
 36 Cu    0.00622   -0.00171    0.10616
 37 Cu   -0.00226   -0.00289    0.06496
 38 Cu    0.00068    0.00246    0.04025
 39 Cu    0.00168    0.00262    0.04674
 40 Cu   -0.00367    0.00249   -0.02266
 41 Cu    0.00468    0.00412   -0.01917
 42 Cu    0.00108    0.00322   -0.01938
 43 Cu    0.00509   -0.00714    0.01110
 44 Cu   -0.00248   -0.00676    0.01221
 45 Cu   -0.00303    0.00315    0.04654
 46 Cu   -0.00643   -0.00450    0.03473
 47 Cu    0.00199    0.00011    0.04383
 48 H     0.35139    0.18226   -0.11335
 49 H     0.25245    0.07122    2.74595
 50 H    -1.74775    0.26453    1.63835
 51 H    -0.41160    0.10853    0.09835
 52 H    -0.20473    0.19291    2.64948
 53 H    -4.27241   -5.96590    1.16044
 54 H     0.05700   -0.41958    3.68209
 55 H     1.06093    1.38182    1.68355
 56 H     0.94079   -1.67276    1.78687
 57 H     0.75853   -1.53925   -0.63195
 58 H     1.82651   -0.04708    0.34770
 59 H    -0.17630   -0.03561   -0.13375
 60 H    -0.13422   -0.12817    2.64781
 61 H     0.59313    0.67262    0.00728
 62 H     0.34690    0.78885    2.67675
 63 H    -1.86439   -2.60176   -0.83677
 64 H    -1.24863    0.82015   -0.47814
 65 O    -0.38915    0.01716   -3.19502
 66 O     0.63026    0.10414   -3.27344
 67 O    -1.30258   -2.77605   -2.38802
 68 O     0.00098    0.18993   -3.89059
 69 O    -2.76607    2.24191    0.20197
 70 O     0.31597   -0.14683   -3.13533
 71 O     4.02655    6.44912   -5.25920
 72 O     3.41214    1.80495    1.28659

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.163889    1.484176   14.196741    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448747    3.709460   14.196831    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733907    1.484198   14.197194    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019261    3.709683   14.197219    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304414    4.450939   16.297716    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.019321    2.226032   16.298440    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733585    4.451580   16.297408    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.448699    2.225952   16.298797    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733857    5.935928   14.197242    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019312    8.161871   14.197647    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304357    5.935759   14.198046    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589487    8.161853   14.197532    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590137    6.677803   16.296650    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.304542    8.904726   16.297532    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018640    6.677935   16.296760    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304281    1.484005   14.197004    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589541    3.709719   14.196947    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163898    4.451379   16.297845    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.589719    2.225884   16.298637    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163859    5.935845   14.197337    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448766    8.161686   14.196996    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733526    8.903978   16.297155    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448782    6.677908   16.297846    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164009    8.904341   16.297639    ( 0.0000,  0.0000,  0.0000)
  48 H      0.043627    1.297408   20.309183    ( 0.0000,  0.0000,  0.0000)
  49 H      7.180405    2.164280   19.126539    ( 0.0000,  0.0000,  0.0000)
  50 H      5.866018    2.037746   20.537031    ( 0.0000,  0.0000,  0.0000)
  51 H      2.902294    4.170904   20.285578    ( 0.0000,  0.0000,  0.0000)
  52 H      3.957397    4.184614   19.119398    ( 0.0000,  0.0000,  0.0000)
  53 H      0.747054    3.675601   20.391366    ( 0.0000,  0.0000,  0.0000)
  54 H      1.212560    4.510527   19.158850    ( 0.0000,  0.0000,  0.0000)
  55 H      4.347750    1.257688   20.509333    ( 0.0000,  0.0000,  0.0000)
  56 H      4.434741    2.957349   20.512455    ( 0.0000,  0.0000,  0.0000)
  57 H      0.499324    6.057602   20.723670    ( 0.0000,  0.0000,  0.0000)
  58 H      6.833060    6.807818   20.887684    ( 0.0000,  0.0000,  0.0000)
  59 H      2.713548    9.053545   20.305707    ( 0.0000,  0.0000,  0.0000)
  60 H      3.758197    8.972950   19.123655    ( 0.0000,  0.0000,  0.0000)
  61 H      0.704274    8.133585   20.511691    ( 0.0000,  0.0000,  0.0000)
  62 H      1.070684    8.924799   19.159135    ( 0.0000,  0.0000,  0.0000)
  63 H      4.754034    5.890654   20.658360    ( 0.0000,  0.0000,  0.0000)
  64 H      4.651672    7.442382   20.646482    ( 0.0000,  0.0000,  0.0000)
  65 O      7.177731    2.141416   20.134356    ( 0.0000,  0.0000,  0.0000)
  66 O      3.916473    4.133309   20.123525    ( 0.0000,  0.0000,  0.0000)
  67 O      1.133118    9.066441   20.154201    ( 0.0000,  0.0000,  0.0000)
  68 O      4.881327    2.079993   20.923880    ( 0.0000,  0.0000,  0.0000)
  69 O      0.144396    6.941011   21.000683    ( 0.0000,  0.0000,  0.0000)
  70 O      3.734111    9.036926   20.126340    ( 0.0000,  0.0000,  0.0000)
  71 O      1.318732    4.453117   20.173541    ( 0.0000,  0.0000,  0.0000)
  72 O      5.271325    6.700780   20.868317    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:00:50  -1.42   +inf  -290.241349    35            
iter:   2  23:01:07  -0.69  -1.43  -304.382797    38            
iter:   3  23:01:25  -0.44  -1.36  -313.734003    33            
iter:   4  23:01:43  -1.56  -1.37  -269.716273    33            
iter:   5  23:02:00  -2.46  -2.03  -267.664469    4             
iter:   6  23:02:18  -2.42  -2.17  -266.819312    3             
iter:   7  23:02:36  -2.02  -2.23  -268.660847    36            
iter:   8  23:02:54  -1.96  -2.04  -268.308201    4             
iter:   9  23:03:11  -2.98  -2.03  -266.384036    3             
iter:  10  23:03:29  -3.32  -2.51  -266.292920    3             
iter:  11  23:03:47  -2.80  -2.75  -266.262254    4             
iter:  12  23:04:05  -4.33  -2.92  -266.258158    3             
iter:  13  23:04:22  -3.10  -2.95  -266.233536    4             
iter:  14  23:04:40  -3.78  -3.03  -266.217479    4             
iter:  15  23:04:58  -4.23  -3.29  -266.215592    3             
iter:  16  23:05:15  -4.37  -3.38  -266.215463    3             
iter:  17  23:05:33  -6.13  -3.57  -266.214388    2             
iter:  18  23:05:51  -4.91  -3.67  -266.213091    3             
iter:  19  23:06:09  -5.25  -3.70  -266.212938    2             
iter:  20  23:06:26  -5.95  -4.12  -266.212767    3             
iter:  21  23:06:44  -7.00  -4.17  -266.212756    2             
iter:  22  23:07:02  -6.68  -4.30  -266.212757    2             
iter:  23  23:07:19  -6.96  -4.35  -266.212746    2             
iter:  24  23:07:37  -6.74  -4.58  -266.212730    2             
iter:  25  23:07:55  -7.07  -4.57  -266.212757    2             
iter:  26  23:08:13  -6.96  -4.66  -266.212739    2             
iter:  27  23:08:30  -7.92  -4.99  -266.212741    2             

Converged after 27 iterations.

Dipole moment: (21.104334, -24.007071, 0.243208) |e|*Ang

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

Kinetic:       -610.640430
Potential:     +458.256620
External:        +0.000000
XC:            -124.518924
Entropy (-ST):   -0.556086
Local:          +10.968037
--------------------------
Free energy:   -266.490784
Extrapolated:  -266.212741

Fermi level: -2.11993

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.36668    0.23046
  0   295     -2.32503    0.22151
  0   296     -2.30619    0.21640
  0   297     -2.15095    0.14423

  1   294     -2.41293    0.23733
  1   295     -2.40298    0.23608
  1   296     -2.35356    0.22796
  1   297     -2.26818    0.20374


No gap

Forces in eV/Ang:
  0 Cu    0.00089   -0.00304    0.03629
  1 Cu    0.00282    0.00110    0.04119
  2 Cu    0.00054   -0.00138    0.03832
  3 Cu   -0.00045    0.00231    0.04313
  4 Cu    0.00176    0.00385   -0.02597
  5 Cu    0.00205    0.00160   -0.02024
  6 Cu    0.00011    0.00339   -0.02244
  7 Cu   -0.00108    0.00115   -0.01601
  8 Cu    0.00510    0.00381   -0.01059
  9 Cu   -0.00290   -0.01002   -0.01108
 10 Cu   -0.00257    0.00438   -0.00038
 11 Cu    0.00230   -0.00453   -0.00039
 12 Cu    0.00236   -0.02199    0.04580
 13 Cu    0.00284    0.00140    0.06398
 14 Cu   -0.01122   -0.00850    0.04397
 15 Cu   -0.00208    0.00130    0.07234
 16 Cu    0.00028    0.00048    0.04199
 17 Cu    0.00109    0.00261    0.03664
 18 Cu    0.00042    0.00384    0.03901
 19 Cu   -0.00166    0.00293    0.04108
 20 Cu    0.00071    0.00060   -0.01727
 21 Cu    0.00148    0.00507   -0.01370
 22 Cu   -0.00066    0.00670   -0.01680
 23 Cu   -0.00452   -0.00052   -0.00061
 24 Cu    0.00377   -0.00211    0.00854
 25 Cu    0.00125   -0.00475    0.01841
 26 Cu    0.00020   -0.00254    0.00588
 27 Cu    0.01553   -0.00367    0.02008
 28 Cu    0.00592    0.01781    0.04138
 29 Cu   -0.01143   -0.00019    0.02074
 30 Cu    0.00001    0.00014    0.04238
 31 Cu   -0.00064    0.00108    0.03989
 32 Cu    0.00069    0.00104   -0.01544
 33 Cu   -0.00063    0.00386   -0.02802
 34 Cu   -0.00051    0.00042   -0.00501
 35 Cu    0.00165   -0.00405   -0.00716
 36 Cu    0.00606   -0.01135    0.06279
 37 Cu    0.00512   -0.00210    0.07024
 38 Cu    0.00047    0.00229    0.03845
 39 Cu    0.00188    0.00237    0.04388
 40 Cu   -0.00258    0.00271   -0.01969
 41 Cu    0.00319    0.00392   -0.01651
 42 Cu    0.00061    0.00301   -0.01582
 43 Cu    0.00496   -0.00309    0.00053
 44 Cu   -0.00247   -0.00721   -0.00603
 45 Cu   -0.01127    0.00093    0.03322
 46 Cu   -0.00306   -0.00170    0.04993
 47 Cu    0.00717    0.00741    0.04743
 48 H     0.15104    0.14562   -0.06357
 49 H    -0.08321    0.09064    0.27124
 50 H    -0.08510    0.11463    0.31676
 51 H     0.07547    0.11788   -0.00894
 52 H     0.13011    0.01012    0.20962
 53 H    -0.37997   -0.43008    0.09063
 54 H     0.07656    0.01146    0.75654
 55 H     0.13404    0.00511    0.32013
 56 H     0.18496   -0.07981    0.34756
 57 H     0.42592   -0.04076   -0.06004
 58 H     0.45173    0.38492    0.14303
 59 H    -0.00920   -0.01505   -0.06513
 60 H     0.11847   -0.00732    0.19192
 61 H     0.09039   -0.01756    0.04006
 62 H     0.06977    0.16756    0.28300
 63 H    -0.02124   -0.45203   -0.07473
 64 H     0.05785    0.29461   -0.03435
 65 O     0.82128    0.16630   -0.66799
 66 O    -0.27836    0.91845   -0.70267
 67 O    -0.31271   -0.51415   -0.37731
 68 O     0.01015    0.04646    0.06949
 69 O    -0.53948   -0.28432    0.25695
 70 O    -0.28855   -0.85571   -0.66116
 71 O    -0.26519    0.31459   -0.95529
 72 O    -0.44110    0.08867   -0.07895

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.164594    1.484731   14.195070    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448382    3.708002   14.195197    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733571    1.484829   14.196984    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019579    3.708973   14.197035    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304750    4.447839   16.303797    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.019736    2.226206   16.306946    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732055    4.450399   16.302945    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.448351    2.226075   16.308564    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733283    5.935863   14.197038    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019825    8.161644   14.198728    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304498    5.935124   14.200465    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589482    8.161563   14.198223    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592258    6.677332   16.299266    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305343    8.907261   16.303032    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017021    6.677927   16.299504    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304178    1.484069   14.196161    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589730    3.709086   14.195813    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164707    4.449698   16.305802    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.590457    2.225591   16.307961    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164521    5.935450   14.197313    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448458    8.160785   14.196019    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.731952    8.904150   16.301388    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448425    6.677731   16.304520    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165022    8.905490   16.303858    ( 0.0000,  0.0000,  0.0000)
  48 H      0.069656    1.305003   20.304230    ( 0.0000,  0.0000,  0.0000)
  49 H      7.168356    2.177806   19.124973    ( 0.0000,  0.0000,  0.0000)
  50 H      5.905262    2.049901   20.557643    ( 0.0000,  0.0000,  0.0000)
  51 H      2.903332    4.187166   20.285731    ( 0.0000,  0.0000,  0.0000)
  52 H      3.977846    4.187434   19.109660    ( 0.0000,  0.0000,  0.0000)
  53 H      0.714509    3.642820   20.396562    ( 0.0000,  0.0000,  0.0000)
  54 H      1.217822    4.516237   19.203919    ( 0.0000,  0.0000,  0.0000)
  55 H      4.338990    1.217936   20.529592    ( 0.0000,  0.0000,  0.0000)
  56 H      4.436246    2.992968   20.534795    ( 0.0000,  0.0000,  0.0000)
  57 H      0.559637    6.053222   20.716413    ( 0.0000,  0.0000,  0.0000)
  58 H      6.856192    6.858903   20.903119    ( 0.0000,  0.0000,  0.0000)
  59 H      2.700146    9.051496   20.300910    ( 0.0000,  0.0000,  0.0000)
  60 H      3.776318    8.969890   19.112392    ( 0.0000,  0.0000,  0.0000)
  61 H      0.698073    8.095049   20.528662    ( 0.0000,  0.0000,  0.0000)
  62 H      1.076727    8.939899   19.160977    ( 0.0000,  0.0000,  0.0000)
  63 H      4.763417    5.833784   20.652845    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665421    7.488571   20.643766    ( 0.0000,  0.0000,  0.0000)
  65 O      7.287530    2.175097   20.080109    ( 0.0000,  0.0000,  0.0000)
  66 O      3.883234    4.259488   20.065235    ( 0.0000,  0.0000,  0.0000)
  67 O      1.117279    9.051193   20.123760    ( 0.0000,  0.0000,  0.0000)
  68 O      4.883240    2.082356   21.002626    ( 0.0000,  0.0000,  0.0000)
  69 O      0.110552    6.894380   21.041775    ( 0.0000,  0.0000,  0.0000)
  70 O      3.702332    8.918454   20.071323    ( 0.0000,  0.0000,  0.0000)
  71 O      1.266408    4.465568   20.111402    ( 0.0000,  0.0000,  0.0000)
  72 O      5.188069    6.701756   20.850858    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:09:01  -1.71   +inf  -268.264017    35            
iter:   2  23:09:19  -2.18  -1.98  -267.433348    4             
iter:   3  23:09:37  -2.87  -2.07  -266.396215    3             
iter:   4  23:09:54  -2.80  -2.35  -266.058799    4             
iter:   5  23:10:12  -3.07  -2.52  -265.977101    3             
iter:   6  23:10:30  -3.37  -2.54  -265.906862    3             
iter:   7  23:10:48  -3.17  -2.83  -265.915311    3             
iter:   8  23:11:05  -4.50  -2.86  -265.900036    3             
iter:   9  23:11:23  -3.92  -2.90  -265.873260    3             
iter:  10  23:11:41  -5.34  -3.33  -265.872520    3             
iter:  11  23:11:58  -4.59  -3.41  -265.873282    3             
iter:  12  23:12:16  -5.34  -3.36  -265.873648    3             
iter:  13  23:12:34  -5.11  -3.43  -265.871819    3             
iter:  14  23:12:52  -5.37  -3.59  -265.871219    3             
iter:  15  23:13:09  -6.12  -4.03  -265.871068    3             
iter:  16  23:13:27  -6.24  -4.07  -265.871087    2             
iter:  17  23:13:45  -6.13  -4.22  -265.871178    3             
iter:  18  23:14:03  -7.20  -4.33  -265.871126    2             
iter:  19  23:14:20  -6.98  -4.40  -265.871077    2             
iter:  20  23:14:38  -7.17  -4.68  -265.871152    2             
iter:  21  23:14:56  -7.20  -4.48  -265.871101    2             
iter:  22  23:15:14  -7.44  -4.96  -265.871087    2             

Converged after 22 iterations.

Dipole moment: (24.173172, -16.217260, 0.348719) |e|*Ang

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

Kinetic:       -610.014767
Potential:     +458.354171
External:        +0.000000
XC:            -124.865208
Entropy (-ST):   -0.554981
Local:          +10.932208
--------------------------
Free energy:   -266.148577
Extrapolated:  -265.871087

Fermi level: -2.03613

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.28120    0.23015
  0   295     -2.24462    0.22236
  0   296     -2.22679    0.21766
  0   297     -2.07034    0.14617

  1   294     -2.33154    0.23761
  1   295     -2.31740    0.23584
  1   296     -2.27190    0.22839
  1   297     -2.18731    0.20483


No gap

Forces in eV/Ang:
  0 Cu    0.00005   -0.00259    0.03889
  1 Cu    0.00265    0.00212    0.03991
  2 Cu    0.00053   -0.00212    0.03953
  3 Cu    0.00010    0.00247    0.04290
  4 Cu    0.00257    0.00383   -0.02807
  5 Cu    0.00322    0.00081   -0.02270
  6 Cu   -0.00011    0.00374   -0.02484
  7 Cu   -0.00173   -0.00084   -0.01582
  8 Cu   -0.00052   -0.00175    0.02542
  9 Cu   -0.00051   -0.00377    0.02276
 10 Cu    0.00157   -0.00012    0.01925
 11 Cu   -0.00129   -0.00301    0.01597
 12 Cu   -0.00201   -0.01060    0.02292
 13 Cu   -0.00139   -0.00070    0.04745
 14 Cu    0.00007   -0.01121   -0.00081
 15 Cu    0.00404   -0.00297    0.03746
 16 Cu    0.00011    0.00099    0.04229
 17 Cu    0.00182    0.00209    0.03711
 18 Cu    0.00074    0.00347    0.04079
 19 Cu   -0.00146    0.00214    0.04254
 20 Cu    0.00037   -0.00131   -0.01203
 21 Cu    0.00304    0.00628   -0.01032
 22 Cu   -0.00214    0.00816   -0.01369
 23 Cu   -0.00111   -0.00619    0.01963
 24 Cu    0.00066    0.00267    0.01754
 25 Cu    0.00025   -0.00702    0.02054
 26 Cu    0.00085    0.00392    0.01723
 27 Cu    0.00264   -0.00152    0.00481
 28 Cu    0.00093    0.00618    0.02565
 29 Cu    0.00242   -0.00265    0.00925
 30 Cu    0.00080   -0.00007    0.04240
 31 Cu   -0.00112    0.00130    0.04058
 32 Cu    0.00035   -0.00084   -0.01642
 33 Cu   -0.00127    0.00441   -0.03381
 34 Cu    0.00097    0.00148    0.01784
 35 Cu    0.00206   -0.00380    0.02499
 36 Cu    0.00152   -0.00609   -0.01813
 37 Cu    0.00144   -0.00475    0.01410
 38 Cu    0.00066    0.00338    0.04033
 39 Cu    0.00099    0.00203    0.04391
 40 Cu   -0.00372    0.00187   -0.01814
 41 Cu    0.00498    0.00382   -0.01614
 42 Cu    0.00080    0.00337   -0.01628
 43 Cu    0.00220   -0.00917    0.02075
 44 Cu   -0.00015    0.00055    0.01726
 45 Cu   -0.00116    0.00896    0.00105
 46 Cu   -0.00416   -0.00160    0.01246
 47 Cu    0.00163    0.00481    0.00924
 48 H     0.48229   -0.19524   -0.39361
 49 H     0.00595   -0.06528   -1.73809
 50 H    -1.03151    0.22861    0.78453
 51 H    -0.49811    0.34854   -0.38893
 52 H    -0.10296    0.05211   -1.68650
 53 H     0.34250    0.83405   -0.74602
 54 H    -0.46730    0.10031   -4.73465
 55 H     0.64272    0.66498    0.72276
 56 H     0.57279   -0.83278    0.79746
 57 H    -0.50305    0.24217    0.05140
 58 H    -1.60844   -0.48167   -0.26900
 59 H    -0.03438   -0.30135   -0.49424
 60 H    -0.07477   -0.05903   -1.65127
 61 H     0.16253    0.38258   -0.29603
 62 H    -0.08412   -0.19314   -1.22993
 63 H    -0.55545    0.31346   -0.29626
 64 H    -1.13301    0.36883   -0.49756
 65 O    -0.46121    0.58160    1.63944
 66 O     0.81513   -0.22841    1.55449
 67 O    -0.36577   -0.80449    1.73689
 68 O     0.05846    0.04120   -1.60089
 69 O     2.41628    0.29586    0.24600
 70 O     0.24817    0.42053    1.60508
 71 O    -0.30986   -1.04557    5.40958
 72 O     1.47888   -0.76882    0.66791

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.164139    1.484372   14.196149    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448617    3.708943   14.196252    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733788    1.484422   14.197120    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019374    3.709431   14.197154    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304533    4.449841   16.299871    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.019468    2.226094   16.301454    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733043    4.451162   16.299370    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.448576    2.225996   16.302258    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733654    5.935905   14.197170    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019494    8.161790   14.198030    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304407    5.935534   14.198903    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589485    8.161750   14.197777    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590888    6.677636   16.297577    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.304826    8.905624   16.299481    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018066    6.677932   16.297732    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304245    1.484027   14.196705    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589608    3.709495   14.196545    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164185    4.450783   16.300664    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.589980    2.225780   16.301941    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164093    5.935705   14.197328    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448656    8.161367   14.196650    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.732968    8.904039   16.298655    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448656    6.677845   16.300211    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164368    8.904748   16.299843    ( 0.0000,  0.0000,  0.0000)
  48 H      0.052850    1.300099   20.307428    ( 0.0000,  0.0000,  0.0000)
  49 H      7.176136    2.169073   19.125984    ( 0.0000,  0.0000,  0.0000)
  50 H      5.879923    2.042053   20.544334    ( 0.0000,  0.0000,  0.0000)
  51 H      2.902662    4.176666   20.285632    ( 0.0000,  0.0000,  0.0000)
  52 H      3.964643    4.185613   19.115947    ( 0.0000,  0.0000,  0.0000)
  53 H      0.735522    3.663986   20.393207    ( 0.0000,  0.0000,  0.0000)
  54 H      1.214424    4.512550   19.174820    ( 0.0000,  0.0000,  0.0000)
  55 H      4.344646    1.243602   20.516512    ( 0.0000,  0.0000,  0.0000)
  56 H      4.435274    2.969970   20.520370    ( 0.0000,  0.0000,  0.0000)
  57 H      0.520695    6.056050   20.721099    ( 0.0000,  0.0000,  0.0000)
  58 H      6.841256    6.825919   20.893153    ( 0.0000,  0.0000,  0.0000)
  59 H      2.708799    9.052819   20.304007    ( 0.0000,  0.0000,  0.0000)
  60 H      3.764618    8.971866   19.119664    ( 0.0000,  0.0000,  0.0000)
  61 H      0.702077    8.119930   20.517705    ( 0.0000,  0.0000,  0.0000)
  62 H      1.072826    8.930149   19.159787    ( 0.0000,  0.0000,  0.0000)
  63 H      4.757359    5.870503   20.656406    ( 0.0000,  0.0000,  0.0000)
  64 H      4.656543    7.458748   20.645520    ( 0.0000,  0.0000,  0.0000)
  65 O      7.216636    2.153350   20.115135    ( 0.0000,  0.0000,  0.0000)
  66 O      3.904696    4.178018   20.102871    ( 0.0000,  0.0000,  0.0000)
  67 O      1.127506    9.061038   20.143414    ( 0.0000,  0.0000,  0.0000)
  68 O      4.882005    2.080830   20.951782    ( 0.0000,  0.0000,  0.0000)
  69 O      0.132404    6.924488   21.015243    ( 0.0000,  0.0000,  0.0000)
  70 O      3.722851    8.994948   20.106846    ( 0.0000,  0.0000,  0.0000)
  71 O      1.300192    4.457529   20.151523    ( 0.0000,  0.0000,  0.0000)
  72 O      5.241825    6.701126   20.862131    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:15:44  -2.06   +inf  -266.988189    4             
iter:   2  23:16:02  -2.79  -2.26  -266.784607    4             
iter:   3  23:16:20  -3.42  -2.35  -266.557632    3             
iter:   4  23:16:38  -3.21  -2.56  -266.430148    4             
iter:   5  23:16:55  -3.45  -2.72  -266.385032    4             
iter:   6  23:17:13  -3.90  -2.86  -266.368198    3             
iter:   7  23:17:31  -3.80  -3.09  -266.370344    3             
iter:   8  23:17:48  -4.68  -3.06  -266.361318    3             
iter:   9  23:18:06  -4.38  -3.25  -266.360066    3             
iter:  10  23:18:24  -5.63  -3.60  -266.358408    2             
iter:  11  23:18:42  -4.56  -3.73  -266.360391    2             
iter:  12  23:18:59  -6.22  -3.85  -266.359250    2             
iter:  13  23:19:17  -5.35  -3.97  -266.358257    2             
iter:  14  23:19:35  -6.44  -4.06  -266.358150    2             
iter:  15  23:19:52  -6.35  -4.11  -266.358024    3             
iter:  16  23:20:10  -6.21  -4.18  -266.358007    2             
iter:  17  23:20:28  -6.59  -4.30  -266.358077    2             
iter:  18  23:20:46  -6.62  -4.56  -266.358007    2             
iter:  19  23:21:03  -7.74  -4.69  -266.358015    2             

Converged after 19 iterations.

Dipole moment: (22.046917, -21.885374, 0.283431) |e|*Ang

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

Kinetic:       -610.918816
Potential:     +458.538260
External:        +0.000000
XC:            -124.665755
Entropy (-ST):   -0.555650
Local:          +10.966120
--------------------------
Free energy:   -266.635840
Extrapolated:  -266.358015

Fermi level: -2.08769

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.33375    0.23033
  0   295     -2.29406    0.22183
  0   296     -2.27571    0.21691
  0   297     -2.11994    0.14499

  1   294     -2.38159    0.23744
  1   295     -2.37007    0.23599
  1   296     -2.32212    0.22812
  1   297     -2.23673    0.20404


No gap

Forces in eV/Ang:
  0 Cu    0.00051   -0.00288    0.03742
  1 Cu    0.00282    0.00165    0.04087
  2 Cu    0.00054   -0.00171    0.03910
  3 Cu   -0.00033    0.00245    0.04349
  4 Cu    0.00194    0.00402   -0.02638
  5 Cu    0.00233    0.00134   -0.02093
  6 Cu    0.00012    0.00364   -0.02304
  7 Cu   -0.00133    0.00049   -0.01562
  8 Cu    0.00324    0.00147    0.00204
  9 Cu   -0.00103   -0.00906   -0.00057
 10 Cu   -0.00021    0.00282    0.00789
 11 Cu    0.00105   -0.00520    0.00575
 12 Cu    0.00053   -0.01918    0.03494
 13 Cu    0.00195   -0.00079    0.05597
 14 Cu   -0.00669   -0.00992    0.02487
 15 Cu   -0.00009   -0.00148    0.05829
 16 Cu    0.00025    0.00076    0.04223
 17 Cu    0.00137    0.00233    0.03703
 18 Cu    0.00057    0.00379    0.03969
 19 Cu   -0.00158    0.00255    0.04176
 20 Cu    0.00075   -0.00024   -0.01536
 21 Cu    0.00198    0.00544   -0.01243
 22 Cu   -0.00103    0.00723   -0.01574
 23 Cu   -0.00242   -0.00248    0.00534
 24 Cu    0.00283    0.00059    0.01295
 25 Cu    0.00026   -0.00542    0.01838
 26 Cu   -0.00031    0.00063    0.00954
 27 Cu    0.00981   -0.00184    0.01324
 28 Cu    0.00333    0.01490    0.03392
 29 Cu   -0.00688    0.00043    0.01533
 30 Cu    0.00037   -0.00003    0.04259
 31 Cu   -0.00073    0.00129    0.04035
 32 Cu    0.00073    0.00039   -0.01561
 33 Cu   -0.00083    0.00425   -0.02996
 34 Cu   -0.00101    0.00062    0.00456
 35 Cu    0.00074   -0.00487    0.00314
 36 Cu    0.00426   -0.01131    0.03085
 37 Cu    0.00355   -0.00406    0.04820
 38 Cu    0.00049    0.00277    0.03926
 39 Cu    0.00153    0.00222    0.04417
 40 Cu   -0.00296    0.00231   -0.01907
 41 Cu    0.00364    0.00371   -0.01638
 42 Cu    0.00057    0.00314   -0.01590
 43 Cu    0.00374   -0.00480    0.00500
 44 Cu   -0.00107   -0.00336    0.00169
 45 Cu   -0.00680    0.00435    0.02003
 46 Cu   -0.00199   -0.00031    0.03594
 47 Cu    0.00528    0.00820    0.03348
 48 H     0.28999    0.01217   -0.18540
 49 H     0.01049    0.03991   -0.44647
 50 H    -0.44381    0.16340    0.48389
 51 H    -0.16279    0.22551   -0.15313
 52 H     0.01702    0.08941   -0.48547
 53 H    -0.09743    0.04043   -0.18933
 54 H    -0.14140    0.02417   -0.74307
 55 H     0.32844    0.24977    0.46776
 56 H     0.32913   -0.34641    0.50595
 57 H     0.11774    0.03487   -0.02823
 58 H    -0.19558    0.03764    0.03337
 59 H    -0.06086   -0.12238   -0.21663
 60 H     0.01956   -0.08279   -0.47455
 61 H     0.12277    0.13745   -0.08449
 62 H     0.00937    0.03596   -0.21134
 63 H    -0.23992   -0.20878   -0.15982
 64 H    -0.40622    0.31042   -0.20261
 65 O     0.28412    0.32198    0.22038
 66 O     0.22277    0.40622    0.16500
 67 O    -0.33007   -0.62881    0.34050
 68 O     0.00145    0.02776   -0.44857
 69 O     0.41046    0.00059    0.23950
 70 O     0.03072   -0.31395    0.20577
 71 O    -0.28632   -0.19032    0.88071
 72 O     0.26454   -0.17802    0.17990

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.164979    1.484924   14.195139    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448244    3.706978   14.195001    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733517    1.485164   14.197760    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019712    3.708401   14.197599    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304831    4.445662   16.307831    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.019966    2.226146   16.313292    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731252    4.449310   16.305958    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.448316    2.225943   16.315243    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732987    5.935611   14.197559    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020152    8.161677   14.200118    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304540    5.934528   14.202517    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589453    8.161594   14.199242    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593425    6.677103   16.300827    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305746    8.908962   16.306909    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016194    6.677967   16.301281    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304071    1.484135   14.196549    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589823    3.708552   14.196034    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165205    4.448435   16.309637    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.590873    2.225163   16.313616    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164953    5.934937   14.197816    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448321    8.160362   14.196110    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.731136    8.904593   16.303789    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448190    6.677680   16.308704    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165636    8.906397   16.307766    ( 0.0000,  0.0000,  0.0000)
  48 H      0.101269    1.306537   20.285429    ( 0.0000,  0.0000,  0.0000)
  49 H      7.168375    2.182869   19.083968    ( 0.0000,  0.0000,  0.0000)
  50 H      5.861640    2.067407   20.609052    ( 0.0000,  0.0000,  0.0000)
  51 H      2.886305    4.211075   20.270775    ( 0.0000,  0.0000,  0.0000)
  52 H      3.981143    4.196426   19.064036    ( 0.0000,  0.0000,  0.0000)
  53 H      0.699072    3.640068   20.379371    ( 0.0000,  0.0000,  0.0000)
  54 H      1.204717    4.518779   19.139417    ( 0.0000,  0.0000,  0.0000)
  55 H      4.372472    1.241687   20.579435    ( 0.0000,  0.0000,  0.0000)
  56 H      4.470525    2.958812   20.588756    ( 0.0000,  0.0000,  0.0000)
  57 H      0.577353    6.054445   20.712414    ( 0.0000,  0.0000,  0.0000)
  58 H      6.840325    6.867152   20.908028    ( 0.0000,  0.0000,  0.0000)
  59 H      2.692198    9.039148   20.279009    ( 0.0000,  0.0000,  0.0000)
  60 H      3.779713    8.961587   19.067645    ( 0.0000,  0.0000,  0.0000)
  61 H      0.710711    8.107093   20.521275    ( 0.0000,  0.0000,  0.0000)
  62 H      1.078475    8.945443   19.143396    ( 0.0000,  0.0000,  0.0000)
  63 H      4.738405    5.805821   20.635716    ( 0.0000,  0.0000,  0.0000)
  64 H      4.624694    7.524514   20.622872    ( 0.0000,  0.0000,  0.0000)
  65 O      7.324829    2.210649   20.093445    ( 0.0000,  0.0000,  0.0000)
  66 O      3.903736    4.311076   20.072660    ( 0.0000,  0.0000,  0.0000)
  67 O      1.081488    8.984115   20.152360    ( 0.0000,  0.0000,  0.0000)
  68 O      4.883474    2.085667   20.960550    ( 0.0000,  0.0000,  0.0000)
  69 O      0.145862    6.892659   21.069421    ( 0.0000,  0.0000,  0.0000)
  70 O      3.703653    8.876712   20.083257    ( 0.0000,  0.0000,  0.0000)
  71 O      1.235792    4.452095   20.186640    ( 0.0000,  0.0000,  0.0000)
  72 O      5.210861    6.685358   20.868490    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:21:34  -1.67   +inf  -268.554509    33            
iter:   2  23:21:52  -2.10  -1.99  -268.072387    4             
iter:   3  23:22:10  -2.84  -2.05  -266.705367    4             
iter:   4  23:22:27  -2.66  -2.43  -266.337129    31            
iter:   5  23:22:45  -3.39  -2.52  -266.298128    3             
iter:   6  23:23:03  -3.60  -2.59  -266.248812    3             
iter:   7  23:23:20  -3.49  -2.82  -266.259309    3             
iter:   8  23:23:38  -4.42  -2.77  -266.237185    3             
iter:   9  23:23:56  -4.87  -2.96  -266.227272    3             
iter:  10  23:24:14  -3.83  -3.07  -266.230091    3             
iter:  11  23:24:31  -4.97  -3.14  -266.220648    3             
iter:  12  23:24:49  -6.09  -3.56  -266.220865    2             
iter:  13  23:25:07  -5.11  -3.52  -266.219552    3             
iter:  14  23:25:24  -5.94  -3.78  -266.219499    2             
iter:  15  23:25:42  -6.20  -3.97  -266.219217    2             
iter:  16  23:26:00  -6.82  -4.24  -266.219208    2             
iter:  17  23:26:17  -6.45  -4.21  -266.219307    2             
iter:  18  23:26:35  -7.48  -4.49  -266.219298    2             

Converged after 18 iterations.

Dipole moment: (23.339810, -9.535006, 0.206042) |e|*Ang

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

Kinetic:       -625.089169
Potential:     +468.987092
External:        +0.000000
XC:            -120.831145
Entropy (-ST):   -0.555858
Local:          +10.991853
--------------------------
Free energy:   -266.497227
Extrapolated:  -266.219298

Fermi level: -2.15410

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.40405    0.23103
  0   295     -2.36257    0.22235
  0   296     -2.34301    0.21716
  0   297     -2.18861    0.14635

  1   294     -2.45068    0.23775
  1   295     -2.43374    0.23562
  1   296     -2.39109    0.22863
  1   297     -2.30486    0.20468


No gap

Forces in eV/Ang:
  0 Cu    0.00081   -0.00337    0.03726
  1 Cu    0.00273    0.00186    0.03944
  2 Cu    0.00062   -0.00253    0.03677
  3 Cu    0.00032    0.00280    0.04219
  4 Cu    0.00378    0.00359   -0.02782
  5 Cu    0.00389    0.00064   -0.02062
  6 Cu   -0.00055    0.00385   -0.02361
  7 Cu   -0.00187   -0.00167   -0.01167
  8 Cu   -0.00197   -0.00279    0.03978
  9 Cu   -0.00004   -0.00267    0.03475
 10 Cu    0.00182   -0.00086    0.03089
 11 Cu   -0.00186   -0.00205    0.02958
 12 Cu   -0.00103   -0.00287    0.01135
 13 Cu   -0.00429   -0.00505    0.03935
 14 Cu    0.00186   -0.01080    0.00159
 15 Cu    0.00576   -0.00533    0.02920
 16 Cu    0.00037    0.00108    0.04114
 17 Cu    0.00148    0.00220    0.03573
 18 Cu    0.00076    0.00375    0.03887
 19 Cu   -0.00160    0.00285    0.04067
 20 Cu    0.00000   -0.00275   -0.00582
 21 Cu    0.00414    0.00684   -0.00518
 22 Cu   -0.00368    0.00906   -0.00887
 23 Cu   -0.00065   -0.00699    0.02808
 24 Cu   -0.00015    0.00363    0.02247
 25 Cu    0.00080   -0.00720    0.02339
 26 Cu    0.00190    0.00395    0.02692
 27 Cu   -0.00338   -0.00270    0.00252
 28 Cu   -0.00235    0.00028    0.01834
 29 Cu    0.00764   -0.00089    0.00411
 30 Cu    0.00001   -0.00062    0.04166
 31 Cu   -0.00146    0.00175    0.03918
 32 Cu    0.00002   -0.00174   -0.01308
 33 Cu   -0.00195    0.00415   -0.03481
 34 Cu    0.00218    0.00237    0.03242
 35 Cu    0.00206   -0.00375    0.03607
 36 Cu    0.00015   -0.00201    0.01282
 37 Cu    0.00044   -0.00624    0.01968
 38 Cu    0.00023    0.00342    0.03675
 39 Cu    0.00139    0.00234    0.04290
 40 Cu   -0.00488    0.00154   -0.01580
 41 Cu    0.00664    0.00348   -0.01265
 42 Cu    0.00128    0.00350   -0.01382
 43 Cu    0.00094   -0.00885    0.02811
 44 Cu   -0.00056    0.00114    0.02825
 45 Cu    0.00283    0.01069    0.02001
 46 Cu   -0.00357   -0.00263    0.00336
 47 Cu    0.00149    0.00493    0.01605
 48 H     0.11329    0.33247   -0.28005
 49 H     0.28524    0.05860    0.72429
 50 H     0.46819    0.08800   -0.00309
 51 H     0.45490    0.45749   -0.36919
 52 H    -0.16236    0.26576    0.64564
 53 H    -0.46577   -0.44159   -0.14471
 54 H    -0.10387   -0.17138    1.75371
 55 H    -0.00255   -0.17334   -0.03642
 56 H    -0.24970    0.54213   -0.13491
 57 H    -0.58710    0.25250    0.19695
 58 H     0.31860   -0.53123    0.06604
 59 H     0.20958   -0.48711   -0.27467
 60 H    -0.13840   -0.23012    0.75046
 61 H    -0.60729   -1.50556    0.33730
 62 H    -0.15938   -0.29635    0.52981
 63 H     0.21212    1.34825    0.01778
 64 H     0.69674   -2.01709    0.24699
 65 O    -0.55894   -0.23618   -0.74808
 66 O    -0.30620   -0.62312   -0.64755
 67 O     0.81627    1.62144   -0.99910
 68 O     0.04373   -0.35392    0.57797
 69 O     0.22014   -0.03761   -0.14387
 70 O     0.03986    0.86477   -0.86670
 71 O     0.51568    0.57897   -1.86558
 72 O    -1.07203    0.65907   -0.47097

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.164482    1.484598   14.195737    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448465    3.708141   14.195742    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733677    1.484725   14.197381    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019511    3.709011   14.197335    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304655    4.448136   16.303119    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.019671    2.226115   16.306284    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732312    4.450406   16.302058    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.448469    2.225974   16.307556    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733382    5.935785   14.197329    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019763    8.161744   14.198882    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304461    5.935124   14.200378    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589472    8.161687   14.198375    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591923    6.677419   16.298903    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305201    8.906986   16.302512    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017302    6.677946   16.299180    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304174    1.484071   14.196641    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589696    3.709110   14.196337    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164601    4.449825   16.304325    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.590344    2.225528   16.306704    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164444    5.935392   14.197527    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448520    8.160957   14.196430    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.732221    8.904265   16.300750    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448466    6.677778   16.303676    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164885    8.905421   16.303076    ( 0.0000,  0.0000,  0.0000)
  48 H      0.072606    1.302726   20.298452    ( 0.0000,  0.0000,  0.0000)
  49 H      7.172969    2.174702   19.108840    ( 0.0000,  0.0000,  0.0000)
  50 H      5.872463    2.052398   20.570741    ( 0.0000,  0.0000,  0.0000)
  51 H      2.895988    4.190706   20.279570    ( 0.0000,  0.0000,  0.0000)
  52 H      3.971376    4.190025   19.094766    ( 0.0000,  0.0000,  0.0000)
  53 H      0.720650    3.654227   20.387562    ( 0.0000,  0.0000,  0.0000)
  54 H      1.210464    4.515092   19.160374    ( 0.0000,  0.0000,  0.0000)
  55 H      4.356000    1.242821   20.542186    ( 0.0000,  0.0000,  0.0000)
  56 H      4.449657    2.965417   20.548273    ( 0.0000,  0.0000,  0.0000)
  57 H      0.543813    6.055395   20.717555    ( 0.0000,  0.0000,  0.0000)
  58 H      6.840876    6.842743   20.899222    ( 0.0000,  0.0000,  0.0000)
  59 H      2.702025    9.047241   20.293808    ( 0.0000,  0.0000,  0.0000)
  60 H      3.770777    8.967672   19.098439    ( 0.0000,  0.0000,  0.0000)
  61 H      0.705600    8.114692   20.519161    ( 0.0000,  0.0000,  0.0000)
  62 H      1.075131    8.936389   19.153099    ( 0.0000,  0.0000,  0.0000)
  63 H      4.749625    5.844111   20.647964    ( 0.0000,  0.0000,  0.0000)
  64 H      4.643548    7.485582   20.636279    ( 0.0000,  0.0000,  0.0000)
  65 O      7.260782    2.176729   20.106285    ( 0.0000,  0.0000,  0.0000)
  66 O      3.904304    4.232309   20.090544    ( 0.0000,  0.0000,  0.0000)
  67 O      1.108729    9.029652   20.147064    ( 0.0000,  0.0000,  0.0000)
  68 O      4.882604    2.082803   20.955360    ( 0.0000,  0.0000,  0.0000)
  69 O      0.137895    6.911501   21.037349    ( 0.0000,  0.0000,  0.0000)
  70 O      3.715018    8.946705   20.097221    ( 0.0000,  0.0000,  0.0000)
  71 O      1.273915    4.455311   20.165851    ( 0.0000,  0.0000,  0.0000)
  72 O      5.229191    6.694693   20.864725    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:27:06  -2.13   +inf  -267.511367    4             
iter:   2  23:27:24  -2.51  -2.17  -267.197545    4             
iter:   3  23:27:41  -3.30  -2.26  -266.685122    3             
iter:   4  23:27:59  -2.94  -2.66  -266.530746    4             
iter:   5  23:28:17  -3.99  -2.72  -266.509867    3             
iter:   6  23:28:34  -3.94  -2.82  -266.492290    3             
iter:   7  23:28:52  -3.86  -3.07  -266.499026    3             
iter:   8  23:29:10  -4.59  -3.00  -266.493263    3             
iter:   9  23:29:27  -4.13  -3.15  -266.482696    3             
iter:  10  23:29:45  -5.58  -3.51  -266.482191    3             
iter:  11  23:30:03  -5.54  -3.70  -266.482391    3             
iter:  12  23:30:20  -5.53  -3.69  -266.482586    3             
iter:  13  23:30:38  -6.23  -3.91  -266.482240    2             
iter:  14  23:30:56  -6.40  -4.16  -266.482134    2             
iter:  15  23:31:14  -6.67  -4.29  -266.482136    2             
iter:  16  23:31:31  -7.04  -4.39  -266.482170    2             
iter:  17  23:31:49  -7.27  -4.50  -266.482119    2             
iter:  18  23:32:07  -7.06  -4.56  -266.482183    2             
iter:  19  23:32:24  -7.34  -4.52  -266.482162    2             
iter:  20  23:32:42  -8.19  -5.05  -266.482156    2             

Converged after 20 iterations.

Dipole moment: (22.461550, -17.547066, 0.256849) |e|*Ang

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

Kinetic:       -616.738665
Potential:     +462.692145
External:        +0.000000
XC:            -123.119617
Entropy (-ST):   -0.555712
Local:          +10.961837
--------------------------
Free energy:   -266.760012
Extrapolated:  -266.482156

Fermi level: -2.11052

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.35814    0.23061
  0   295     -2.31776    0.22205
  0   296     -2.29907    0.21706
  0   297     -2.14379    0.14560

  1   294     -2.40552    0.23757
  1   295     -2.39178    0.23584
  1   296     -2.34601    0.22833
  1   297     -2.26025    0.20429


No gap

Forces in eV/Ang:
  0 Cu    0.00060   -0.00290    0.03926
  1 Cu    0.00275    0.00177    0.04202
  2 Cu    0.00060   -0.00191    0.04001
  3 Cu   -0.00005    0.00260    0.04459
  4 Cu    0.00267    0.00363   -0.02783
  5 Cu    0.00293    0.00095   -0.02142
  6 Cu   -0.00009    0.00354   -0.02418
  7 Cu   -0.00149   -0.00052   -0.01472
  8 Cu    0.00127    0.00021    0.01746
  9 Cu   -0.00130   -0.00598    0.01536
 10 Cu    0.00011    0.00136    0.01680
 11 Cu   -0.00049   -0.00360    0.01584
 12 Cu   -0.00026   -0.01175    0.02644
 13 Cu   -0.00091   -0.00152    0.04921
 14 Cu   -0.00306   -0.01016    0.01583
 15 Cu    0.00242   -0.00264    0.04544
 16 Cu    0.00030    0.00076    0.04354
 17 Cu    0.00142    0.00218    0.03836
 18 Cu    0.00066    0.00355    0.04101
 19 Cu   -0.00160    0.00259    0.04322
 20 Cu    0.00048   -0.00103   -0.01204
 21 Cu    0.00294    0.00619   -0.01044
 22 Cu   -0.00213    0.00809   -0.01368
 23 Cu   -0.00237   -0.00440    0.01560
 24 Cu    0.00144    0.00165    0.01569
 25 Cu    0.00092   -0.00600    0.02031
 26 Cu    0.00088    0.00166    0.01575
 27 Cu    0.00466   -0.00263    0.00984
 28 Cu    0.00171    0.00806    0.02807
 29 Cu   -0.00052   -0.00117    0.01204
 30 Cu    0.00024   -0.00013    0.04413
 31 Cu   -0.00099    0.00152    0.04151
 32 Cu    0.00043   -0.00063   -0.01521
 33 Cu   -0.00133    0.00400   -0.03264
 34 Cu    0.00065    0.00134    0.01501
 35 Cu    0.00228   -0.00407    0.01752
 36 Cu    0.00248   -0.00670    0.02354
 37 Cu    0.00255   -0.00452    0.03539
 38 Cu    0.00040    0.00288    0.03982
 39 Cu    0.00146    0.00222    0.04539
 40 Cu   -0.00383    0.00222   -0.01826
 41 Cu    0.00492    0.00384   -0.01550
 42 Cu    0.00079    0.00338   -0.01581
 43 Cu    0.00281   -0.00693    0.01557
 44 Cu   -0.00096   -0.00190    0.01233
 45 Cu   -0.00352    0.00674    0.01928
 46 Cu   -0.00337   -0.00149    0.02220
 47 Cu    0.00367    0.00592    0.02400
 48 H     0.22722    0.12746   -0.23432
 49 H     0.09405    0.02903    0.00254
 50 H    -0.08298    0.14107    0.27646
 51 H     0.07500    0.31177   -0.25157
 52 H    -0.06385    0.13056   -0.06365
 53 H    -0.26646   -0.16731   -0.16547
 54 H    -0.08902   -0.06086    0.39082
 55 H     0.18956    0.05819    0.25047
 56 H     0.11612   -0.00477    0.24505
 57 H    -0.16501    0.10311    0.05338
 58 H     0.00704   -0.19894    0.04486
 59 H     0.02091   -0.26807   -0.24889
 60 H    -0.04695   -0.11345    0.00842
 61 H    -0.13690   -0.42215    0.04144
 62 H    -0.05363   -0.08424    0.05003
 63 H    -0.03117    0.46765   -0.08444
 64 H     0.13409   -0.73934    0.00093
 65 O    -0.05279    0.13215   -0.10000
 66 O     0.06678   -0.02014   -0.15297
 67 O     0.09156    0.16871   -0.10743
 68 O     0.00275   -0.09722   -0.05153
 69 O     0.33283    0.00055    0.08894
 70 O     0.09642    0.09438   -0.19274
 71 O     0.02292    0.10959   -0.35044
 72 O    -0.42081    0.20740   -0.11998

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.164982    1.484862   14.197063    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448176    3.706648   14.196747    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733577    1.485194   14.199377    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019611    3.708172   14.199138    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304756    4.445065   16.309320    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.019806    2.225977   16.316533    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731214    4.448541   16.306518    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.448598    2.225669   16.317928    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732855    5.935204   14.199083    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020201    8.161874   14.201414    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304607    5.934065   14.204046    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589542    8.161800   14.200625    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593518    6.676924   16.301321    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305778    8.909305   16.308649    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016414    6.677849   16.301966    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304155    1.484256   14.198101    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590015    3.708265   14.197890    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165303    4.448078   16.310564    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591000    2.224787   16.315433    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165110    5.934345   14.199320    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448280    8.160333   14.197441    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.731053    8.905209   16.304933    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447927    6.677564   16.309681    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165823    8.906776   16.308993    ( 0.0000,  0.0000,  0.0000)
  48 H      0.119545    1.315125   20.265177    ( 0.0000,  0.0000,  0.0000)
  49 H      7.179243    2.183690   19.083991    ( 0.0000,  0.0000,  0.0000)
  50 H      5.859339    2.077869   20.626445    ( 0.0000,  0.0000,  0.0000)
  51 H      2.892071    4.238119   20.247521    ( 0.0000,  0.0000,  0.0000)
  52 H      3.972142    4.208450   19.058940    ( 0.0000,  0.0000,  0.0000)
  53 H      0.678725    3.628765   20.363532    ( 0.0000,  0.0000,  0.0000)
  54 H      1.195758    4.512177   19.172271    ( 0.0000,  0.0000,  0.0000)
  55 H      4.385779    1.244891   20.594322    ( 0.0000,  0.0000,  0.0000)
  56 H      4.475578    2.963168   20.602279    ( 0.0000,  0.0000,  0.0000)
  57 H      0.552730    6.063255   20.718586    ( 0.0000,  0.0000,  0.0000)
  58 H      6.833031    6.839576   20.909473    ( 0.0000,  0.0000,  0.0000)
  59 H      2.693296    9.013709   20.257622    ( 0.0000,  0.0000,  0.0000)
  60 H      3.772599    8.951171   19.069976    ( 0.0000,  0.0000,  0.0000)
  61 H      0.693958    8.063311   20.525718    ( 0.0000,  0.0000,  0.0000)
  62 H      1.071771    8.933674   19.145754    ( 0.0000,  0.0000,  0.0000)
  63 H      4.736501    5.860839   20.629597    ( 0.0000,  0.0000,  0.0000)
  64 H      4.639258    7.443935   20.624959    ( 0.0000,  0.0000,  0.0000)
  65 O      7.300723    2.219365   20.092713    ( 0.0000,  0.0000,  0.0000)
  66 O      3.915496    4.288347   20.067770    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099666    9.016688   20.144522    ( 0.0000,  0.0000,  0.0000)
  68 O      4.883497    2.074915   20.958275    ( 0.0000,  0.0000,  0.0000)
  69 O      0.185925    6.900062   21.072062    ( 0.0000,  0.0000,  0.0000)
  70 O      3.720210    8.904803   20.073259    ( 0.0000,  0.0000,  0.0000)
  71 O      1.247089    4.461288   20.159531    ( 0.0000,  0.0000,  0.0000)
  72 O      5.177343    6.706468   20.857346    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:33:13  -2.13   +inf  -266.864891    4             
iter:   2  23:33:31  -3.17  -2.38  -266.721271    4             
iter:   3  23:33:48  -3.47  -2.47  -266.662391    3             
iter:   4  23:34:06  -2.90  -2.50  -266.482828    4             
iter:   5  23:34:24  -3.61  -2.71  -266.431808    4             
iter:   6  23:34:41  -3.68  -2.96  -266.420765    3             
iter:   7  23:34:59  -4.06  -3.09  -266.416416    2             
iter:   8  23:35:17  -4.98  -3.22  -266.413051    3             
iter:   9  23:35:35  -4.26  -3.31  -266.411468    3             
iter:  10  23:35:52  -5.50  -3.44  -266.409852    3             
iter:  11  23:36:10  -5.47  -3.70  -266.410488    3             
iter:  12  23:36:28  -4.86  -3.53  -266.410076    3             
iter:  13  23:36:45  -6.23  -3.93  -266.409856    2             
iter:  14  23:37:03  -5.62  -4.03  -266.409472    2             
iter:  15  23:37:21  -6.01  -4.13  -266.409591    3             
iter:  16  23:37:38  -7.24  -4.37  -266.409576    2             
iter:  17  23:37:56  -6.79  -4.45  -266.409516    2             
iter:  18  23:38:14  -6.96  -4.55  -266.409462    2             
iter:  19  23:38:32  -8.10  -4.71  -266.409473    2             

Converged after 19 iterations.

Dipole moment: (21.661210, -13.059321, 0.318684) |e|*Ang

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

Kinetic:       -618.263358
Potential:     +463.802849
External:        +0.000000
XC:            -122.629448
Entropy (-ST):   -0.555642
Local:          +10.958305
--------------------------
Free energy:   -266.687294
Extrapolated:  -266.409473

Fermi level: -2.06689

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.31513    0.23073
  0   295     -2.27632    0.22259
  0   296     -2.25713    0.21754
  0   297     -2.10190    0.14666

  1   294     -2.36348    0.23775
  1   295     -2.34595    0.23554
  1   296     -2.30382    0.22861
  1   297     -2.21859    0.20502


No gap

Forces in eV/Ang:
  0 Cu    0.00049   -0.00282    0.03911
  1 Cu    0.00284    0.00200    0.04138
  2 Cu    0.00031   -0.00199    0.03947
  3 Cu   -0.00000    0.00259    0.04367
  4 Cu    0.00332    0.00305   -0.02159
  5 Cu    0.00386    0.00117   -0.01511
  6 Cu   -0.00015    0.00372   -0.01810
  7 Cu   -0.00202   -0.00120   -0.00705
  8 Cu   -0.00059   -0.00257    0.03112
  9 Cu    0.00049   -0.00146    0.02730
 10 Cu    0.00233   -0.00060    0.02747
 11 Cu   -0.00056   -0.00202    0.02250
 12 Cu   -0.00170    0.00236    0.01074
 13 Cu   -0.00177   -0.00179    0.02238
 14 Cu    0.00470   -0.00389    0.00484
 15 Cu    0.00364   -0.00145    0.01496
 16 Cu   -0.00009    0.00081    0.04293
 17 Cu    0.00146    0.00251    0.03777
 18 Cu    0.00096    0.00356    0.04084
 19 Cu   -0.00166    0.00238    0.04310
 20 Cu    0.00018   -0.00271   -0.00121
 21 Cu    0.00410    0.00653   -0.00074
 22 Cu   -0.00329    0.00838   -0.00474
 23 Cu    0.00060   -0.00501    0.01946
 24 Cu   -0.00009    0.00077    0.01625
 25 Cu   -0.00044   -0.00553    0.01381
 26 Cu    0.00101    0.00147    0.01799
 27 Cu   -0.00596   -0.00089    0.00485
 28 Cu    0.00017   -0.00585    0.01395
 29 Cu    0.00649   -0.00323    0.00772
 30 Cu    0.00057   -0.00005    0.04343
 31 Cu   -0.00123    0.00122    0.04062
 32 Cu    0.00031   -0.00115   -0.00809
 33 Cu   -0.00187    0.00374   -0.02849
 34 Cu    0.00006    0.00227    0.02739
 35 Cu    0.00032   -0.00217    0.02794
 36 Cu   -0.00137   -0.00097   -0.00563
 37 Cu   -0.00036   -0.00399    0.01217
 38 Cu    0.00051    0.00303    0.03904
 39 Cu    0.00147    0.00220    0.04456
 40 Cu   -0.00477    0.00115   -0.01095
 41 Cu    0.00641    0.00368   -0.00772
 42 Cu    0.00099    0.00284   -0.00963
 43 Cu    0.00081   -0.00653    0.02038
 44 Cu    0.00038   -0.00011    0.02232
 45 Cu    0.00400    0.00100    0.00281
 46 Cu    0.00028   -0.00180    0.00328
 47 Cu   -0.00205   -0.00203    0.00815
 48 H    -0.01607    0.53773   -0.17644
 49 H     0.10989    0.16366    0.51658
 50 H     0.65714   -0.04121   -0.15333
 51 H     0.46252    0.29922   -0.22510
 52 H    -0.00616    0.15721    0.46362
 53 H     0.25919    0.52043   -0.32832
 54 H    -0.11434    0.04628   -0.37139
 55 H    -0.35303   -0.63461   -0.40481
 56 H    -0.31905    0.34530   -0.18412
 57 H     0.30218   -0.72874   -0.28629
 58 H     1.47139   -0.03521    0.33335
 59 H     0.38037   -0.28287   -0.22232
 60 H     0.01996   -0.09880    0.23148
 61 H     0.04855   -0.03443   -0.07160
 62 H    -0.06768   -0.10937    0.19058
 63 H    -0.43362   -0.27868   -0.31546
 64 H    -1.66021    1.75504   -0.79831
 65 O    -0.02323   -0.46861   -0.59940
 66 O    -0.39460   -0.32854   -0.53700
 67 O    -0.09879   -0.19488   -0.14687
 68 O     0.16891    0.46317    1.03510
 69 O    -2.05832    0.74485   -0.06141
 70 O    -0.33113    0.42366   -0.36434
 71 O    -0.27674   -0.67361    0.51952
 72 O     2.34160   -1.57305    0.99913

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.164679    1.484702   14.196261    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448351    3.707551   14.196139    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733638    1.484910   14.198170    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019551    3.708679   14.198048    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304695    4.446923   16.305569    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.019724    2.226061   16.310333    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731878    4.449669   16.303820    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.448520    2.225854   16.311654    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733174    5.935555   14.198022    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019936    8.161795   14.199882    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304519    5.934705   14.201827    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589500    8.161731   14.199264    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592553    6.677223   16.299858    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305429    8.907902   16.304936    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016951    6.677908   16.300281    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304166    1.484144   14.197218    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589822    3.708776   14.196950    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164879    4.449135   16.306790    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.590603    2.225235   16.310153    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164707    5.934978   14.198236    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448425    8.160711   14.196829    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.731759    8.904638   16.302402    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448253    6.677693   16.306049    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165256    8.905956   16.305414    ( 0.0000,  0.0000,  0.0000)
  48 H      0.091150    1.307625   20.285306    ( 0.0000,  0.0000,  0.0000)
  49 H      7.175448    2.178253   19.099023    ( 0.0000,  0.0000,  0.0000)
  50 H      5.867278    2.062461   20.592747    ( 0.0000,  0.0000,  0.0000)
  51 H      2.894441    4.209437   20.266909    ( 0.0000,  0.0000,  0.0000)
  52 H      3.971678    4.197304   19.080613    ( 0.0000,  0.0000,  0.0000)
  53 H      0.704087    3.644168   20.378068    ( 0.0000,  0.0000,  0.0000)
  54 H      1.204654    4.513940   19.165074    ( 0.0000,  0.0000,  0.0000)
  55 H      4.367765    1.243639   20.562783    ( 0.0000,  0.0000,  0.0000)
  56 H      4.459898    2.964529   20.569609    ( 0.0000,  0.0000,  0.0000)
  57 H      0.547336    6.058500   20.717962    ( 0.0000,  0.0000,  0.0000)
  58 H      6.837777    6.841492   20.903272    ( 0.0000,  0.0000,  0.0000)
  59 H      2.698577    9.033994   20.279512    ( 0.0000,  0.0000,  0.0000)
  60 H      3.771497    8.961153   19.087194    ( 0.0000,  0.0000,  0.0000)
  61 H      0.701001    8.094393   20.521751    ( 0.0000,  0.0000,  0.0000)
  62 H      1.073803    8.935316   19.150197    ( 0.0000,  0.0000,  0.0000)
  63 H      4.744440    5.850720   20.640708    ( 0.0000,  0.0000,  0.0000)
  64 H      4.641853    7.469128   20.631807    ( 0.0000,  0.0000,  0.0000)
  65 O      7.276561    2.193573   20.100923    ( 0.0000,  0.0000,  0.0000)
  66 O      3.908726    4.254448   20.081547    ( 0.0000,  0.0000,  0.0000)
  67 O      1.105149    9.024530   20.146060    ( 0.0000,  0.0000,  0.0000)
  68 O      4.882957    2.079687   20.956511    ( 0.0000,  0.0000,  0.0000)
  69 O      0.156870    6.906982   21.051063    ( 0.0000,  0.0000,  0.0000)
  70 O      3.717069    8.930151   20.087754    ( 0.0000,  0.0000,  0.0000)
  71 O      1.263317    4.457673   20.163354    ( 0.0000,  0.0000,  0.0000)
  72 O      5.208707    6.699344   20.861810    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:39:02  -2.53   +inf  -266.684670    4             
iter:   2  23:39:20  -3.73  -2.65  -266.642429    3             
iter:   3  23:39:38  -3.80  -2.74  -266.634088    3             
iter:   4  23:39:56  -3.25  -2.69  -266.560707    4             
iter:   5  23:40:13  -4.24  -2.94  -266.544349    3             
iter:   6  23:40:31  -4.12  -3.24  -266.539582    3             
iter:   7  23:40:49  -4.68  -3.39  -266.536759    3             
iter:   8  23:41:06  -5.21  -3.53  -266.536149    3             
iter:   9  23:41:24  -5.22  -3.64  -266.535935    3             
iter:  10  23:41:42  -5.57  -3.82  -266.536350    3             
iter:  11  23:41:59  -5.73  -3.85  -266.535849    2             
iter:  12  23:42:17  -6.21  -3.99  -266.535932    2             
iter:  13  23:42:35  -6.01  -4.06  -266.535864    3             
iter:  14  23:42:52  -6.78  -4.25  -266.535838    2             
iter:  15  23:43:10  -6.24  -4.44  -266.535841    2             
iter:  16  23:43:28  -6.76  -4.55  -266.535785    2             
iter:  17  23:43:45  -7.61  -4.73  -266.535786    2             

Converged after 17 iterations.

Dipole moment: (21.979244, -15.842051, 0.282226) |e|*Ang

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

Kinetic:       -617.635784
Potential:     +463.304585
External:        +0.000000
XC:            -122.884782
Entropy (-ST):   -0.555733
Local:          +10.958062
--------------------------
Free energy:   -266.813652
Extrapolated:  -266.535786

Fermi level: -2.09325

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.34120    0.23067
  0   295     -2.30139    0.22227
  0   296     -2.28251    0.21726
  0   297     -2.12725    0.14605

  1   294     -2.38891    0.23764
  1   295     -2.37361    0.23572
  1   296     -2.32932    0.22845
  1   297     -2.24361    0.20453


No gap

Forces in eV/Ang:
  0 Cu    0.00091   -0.00332    0.03687
  1 Cu    0.00301    0.00185    0.03953
  2 Cu    0.00028   -0.00240    0.03742
  3 Cu    0.00010    0.00259    0.04186
  4 Cu    0.00354    0.00354   -0.02564
  5 Cu    0.00335    0.00077   -0.01918
  6 Cu   -0.00028    0.00374   -0.02172
  7 Cu   -0.00120   -0.00104   -0.01176
  8 Cu   -0.00047   -0.00096    0.02359
  9 Cu   -0.00078   -0.00545    0.01908
 10 Cu    0.00156    0.00079    0.02112
 11 Cu    0.00050   -0.00400    0.01768
 12 Cu   -0.00029   -0.00704    0.01662
 13 Cu   -0.00004   -0.00243    0.03624
 14 Cu    0.00028   -0.00824    0.00887
 15 Cu    0.00286   -0.00254    0.03144
 16 Cu    0.00003    0.00121    0.04107
 17 Cu    0.00106    0.00229    0.03575
 18 Cu    0.00113    0.00397    0.03857
 19 Cu   -0.00142    0.00252    0.04088
 20 Cu    0.00030   -0.00182   -0.00817
 21 Cu    0.00385    0.00658   -0.00717
 22 Cu   -0.00319    0.00856   -0.01060
 23 Cu   -0.00041   -0.00467    0.01546
 24 Cu    0.00188    0.00241    0.01552
 25 Cu    0.00069   -0.00586    0.01632
 26 Cu    0.00038    0.00280    0.01601
 27 Cu    0.00008   -0.00183    0.00495
 28 Cu    0.00076    0.00357    0.01938
 29 Cu    0.00271   -0.00122    0.00465
 30 Cu    0.00022   -0.00054    0.04165
 31 Cu   -0.00143    0.00142    0.03887
 32 Cu   -0.00017   -0.00116   -0.01228
 33 Cu   -0.00199    0.00399   -0.03118
 34 Cu    0.00083    0.00183    0.02050
 35 Cu    0.00066   -0.00463    0.02134
 36 Cu    0.00010   -0.00474    0.00906
 37 Cu    0.00027   -0.00449    0.02417
 38 Cu    0.00022    0.00337    0.03710
 39 Cu    0.00161    0.00219    0.04260
 40 Cu   -0.00472    0.00171   -0.01594
 41 Cu    0.00609    0.00362   -0.01322
 42 Cu    0.00102    0.00344   -0.01415
 43 Cu    0.00093   -0.00659    0.01569
 44 Cu   -0.00094    0.00009    0.01562
 45 Cu    0.00017    0.00492    0.00888
 46 Cu   -0.00207   -0.00126    0.01099
 47 Cu    0.00085    0.00313    0.01559
 48 H     0.12400    0.30150   -0.21818
 49 H     0.09515    0.07734    0.20481
 50 H     0.19129    0.06991    0.10080
 51 H     0.23306    0.30528   -0.24366
 52 H    -0.04212    0.13430    0.14500
 53 H    -0.04275    0.12499   -0.23928
 54 H    -0.10015   -0.01856    0.09956
 55 H    -0.01174   -0.18922   -0.00786
 56 H    -0.04810    0.12749    0.06955
 57 H     0.02555   -0.22281   -0.07087
 58 H     0.65368   -0.12439    0.16252
 59 H     0.16611   -0.27352   -0.24134
 60 H    -0.02040   -0.10440    0.09427
 61 H    -0.05565   -0.24941   -0.01577
 62 H    -0.05942   -0.09360    0.10424
 63 H    -0.19350    0.18081   -0.17187
 64 H    -0.48953    0.11887   -0.26204
 65 O    -0.01138   -0.10745   -0.27818
 66 O    -0.12105   -0.14840   -0.32615
 67 O     0.00512    0.01367   -0.11402
 68 O     0.06441    0.10449    0.37887
 69 O    -0.66543    0.29062    0.01060
 70 O    -0.08565    0.21518   -0.29557
 71 O    -0.10489   -0.22624   -0.01164
 72 O     0.57551   -0.37467    0.25647

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165288    1.484949   14.200388    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447902    3.705020   14.199388    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733674    1.485608   14.202933    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019732    3.707153   14.202201    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304796    4.442153   16.315371    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.019903    2.225622   16.327453    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730470    4.446371   16.310480    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.448974    2.225181   16.328456    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732451    5.934314   14.201885    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020703    8.162226   14.204789    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304771    5.932718   14.208292    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589621    8.162180   14.203835    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594648    6.676399   16.303512    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306259    8.911329   16.314946    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016056    6.677665   16.304395    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304217    1.484573   14.201215    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590298    3.707180   14.201150    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165808    4.446329   16.315748    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591495    2.223796   16.324003    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165672    5.932932   14.202168    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448022    8.159920   14.199732    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730247    8.906392   16.308720    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447347    6.677299   16.315028    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166576    8.908080   16.314723    ( 0.0000,  0.0000,  0.0000)
  48 H      0.165447    1.354347   20.218995    ( 0.0000,  0.0000,  0.0000)
  49 H      7.193412    2.197950   19.078923    ( 0.0000,  0.0000,  0.0000)
  50 H      5.871702    2.103022   20.675204    ( 0.0000,  0.0000,  0.0000)
  51 H      2.912943    4.302916   20.199404    ( 0.0000,  0.0000,  0.0000)
  52 H      3.968528    4.235555   19.040152    ( 0.0000,  0.0000,  0.0000)
  53 H      0.649847    3.630705   20.319573    ( 0.0000,  0.0000,  0.0000)
  54 H      1.173643    4.508970   19.175996    ( 0.0000,  0.0000,  0.0000)
  55 H      4.404415    1.224894   20.629368    ( 0.0000,  0.0000,  0.0000)
  56 H      4.488045    2.976960   20.646464    ( 0.0000,  0.0000,  0.0000)
  57 H      0.560436    6.048839   20.712789    ( 0.0000,  0.0000,  0.0000)
  58 H      6.889198    6.824164   20.932585    ( 0.0000,  0.0000,  0.0000)
  59 H      2.704573    8.962076   20.206899    ( 0.0000,  0.0000,  0.0000)
  60 H      3.771881    8.928390   19.051316    ( 0.0000,  0.0000,  0.0000)
  61 H      0.679333    8.000670   20.528796    ( 0.0000,  0.0000,  0.0000)
  62 H      1.062905    8.921210   19.144394    ( 0.0000,  0.0000,  0.0000)
  63 H      4.709112    5.893307   20.599680    ( 0.0000,  0.0000,  0.0000)
  64 H      4.585923    7.427525   20.589993    ( 0.0000,  0.0000,  0.0000)
  65 O      7.327973    2.238935   20.063590    ( 0.0000,  0.0000,  0.0000)
  66 O      3.911302    4.312445   20.027225    ( 0.0000,  0.0000,  0.0000)
  67 O      1.094944    9.011208   20.137975    ( 0.0000,  0.0000,  0.0000)
  68 O      4.890758    2.079677   21.002597    ( 0.0000,  0.0000,  0.0000)
  69 O      0.159129    6.919101   21.097849    ( 0.0000,  0.0000,  0.0000)
  70 O      3.714573    8.897685   20.034930    ( 0.0000,  0.0000,  0.0000)
  71 O      1.213125    4.434222   20.171983    ( 0.0000,  0.0000,  0.0000)
  72 O      5.197384    6.673343   20.877870    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:44:16  -1.83   +inf  -268.547415    35            
iter:   2  23:44:34  -2.21  -2.01  -267.830854    4             
iter:   3  23:44:52  -2.94  -2.11  -266.820563    3             
iter:   4  23:45:09  -3.16  -2.43  -266.661206    4             
iter:   5  23:45:27  -3.21  -2.64  -266.623181    4             
iter:   6  23:45:45  -3.59  -2.59  -266.574888    3             
iter:   7  23:46:03  -3.25  -2.89  -266.584041    3             
iter:   8  23:46:20  -4.69  -2.92  -266.572993    3             
iter:   9  23:46:38  -3.91  -2.95  -266.548990    3             
iter:  10  23:46:56  -5.39  -3.48  -266.548331    2             
iter:  11  23:47:13  -4.50  -3.55  -266.548708    3             
iter:  12  23:47:31  -5.85  -3.55  -266.548350    2             
iter:  13  23:47:49  -5.61  -3.73  -266.547440    3             
iter:  14  23:48:07  -5.35  -3.85  -266.547371    3             
iter:  15  23:48:24  -5.99  -3.99  -266.547224    2             
iter:  16  23:48:42  -6.56  -4.10  -266.547266    2             
iter:  17  23:49:00  -6.27  -4.27  -266.547337    2             
iter:  18  23:49:18  -6.21  -4.37  -266.547177    2             
iter:  19  23:49:35  -6.96  -4.44  -266.547211    2             
iter:  20  23:49:53  -7.62  -4.86  -266.547227    2             

Converged after 20 iterations.

Dipole moment: (22.505703, -10.695841, 0.332983) |e|*Ang

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

Kinetic:       -617.852281
Potential:     +463.375596
External:        +0.000000
XC:            -122.768332
Entropy (-ST):   -0.555529
Local:          +10.975555
--------------------------
Free energy:   -266.824991
Extrapolated:  -266.547227

Fermi level: -2.05550

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.30492    0.23094
  0   295     -2.26667    0.22301
  0   296     -2.24641    0.21773
  0   297     -2.09168    0.14737

  1   294     -2.35334    0.23790
  1   295     -2.33238    0.23524
  1   296     -2.29376    0.22887
  1   297     -2.20764    0.20519


No gap

Forces in eV/Ang:
  0 Cu    0.00102   -0.00263    0.04268
  1 Cu    0.00322    0.00186    0.04233
  2 Cu    0.00014   -0.00166    0.04187
  3 Cu    0.00018    0.00264    0.04570
  4 Cu    0.00422    0.00243   -0.00998
  5 Cu    0.00406    0.00151   -0.00187
  6 Cu   -0.00014    0.00368   -0.00557
  7 Cu   -0.00168   -0.00140    0.00734
  8 Cu   -0.00138   -0.00451    0.03398
  9 Cu    0.00210    0.00172    0.02599
 10 Cu    0.00305   -0.00205    0.02814
 11 Cu    0.00003   -0.00101    0.02190
 12 Cu   -0.00021    0.01406    0.00176
 13 Cu   -0.00078   -0.00350   -0.01155
 14 Cu    0.00832    0.00737   -0.00834
 15 Cu    0.00181   -0.00009   -0.01112
 16 Cu    0.00008    0.00054    0.04525
 17 Cu    0.00131    0.00244    0.04024
 18 Cu    0.00112    0.00337    0.04372
 19 Cu   -0.00153    0.00262    0.04526
 20 Cu    0.00034   -0.00404    0.01401
 21 Cu    0.00549    0.00666    0.01221
 22 Cu   -0.00473    0.00833    0.00840
 23 Cu    0.00314   -0.00312    0.01243
 24 Cu   -0.00085   -0.00184    0.00796
 25 Cu   -0.00081   -0.00246   -0.00043
 26 Cu    0.00035   -0.00128    0.01360
 27 Cu   -0.01180    0.00005    0.00953
 28 Cu   -0.00354   -0.01938    0.00029
 29 Cu    0.00754   -0.00271    0.01074
 30 Cu    0.00020    0.00032    0.04606
 31 Cu   -0.00180    0.00132    0.04358
 32 Cu    0.00003   -0.00144    0.00571
 33 Cu   -0.00274    0.00271   -0.01704
 34 Cu   -0.00028    0.00142    0.03144
 35 Cu   -0.00185   -0.00037    0.02454
 36 Cu   -0.00486    0.00516   -0.00269
 37 Cu   -0.00072    0.00106   -0.01905
 38 Cu    0.00025    0.00290    0.04115
 39 Cu    0.00153    0.00218    0.04664
 40 Cu   -0.00604    0.00030    0.00133
 41 Cu    0.00782    0.00329    0.00491
 42 Cu    0.00130    0.00226    0.00060
 43 Cu   -0.00181   -0.00283    0.01211
 44 Cu    0.00177    0.00003    0.02100
 45 Cu    0.01072   -0.00936   -0.00940
 46 Cu    0.00533   -0.00189   -0.00130
 47 Cu   -0.00504   -0.01274   -0.00715
 48 H     0.03249    0.18247    0.04011
 49 H    -0.07582    0.18173   -0.30204
 50 H     0.48468   -0.15301   -0.18569
 51 H    -0.19459    0.05396    0.03434
 52 H     0.11158    0.03154   -0.37500
 53 H    -0.46628   -0.63933    0.12526
 54 H    -0.04993    0.10770   -0.00863
 55 H    -0.19313   -0.08280   -0.38122
 56 H    -0.35196   -0.01049   -0.22550
 57 H    -0.37315    0.77169    0.48607
 58 H    -0.81265    0.01822   -0.03959
 59 H    -0.33526   -0.05083    0.01995
 60 H     0.15305   -0.00372   -0.59069
 61 H     0.01928    0.63456   -0.10482
 62 H    -0.06903   -0.08888    0.02230
 63 H    -0.55196   -1.40019   -0.44848
 64 H     0.53007   -0.27848    0.17284
 65 O    -0.19355   -0.30059    0.09484
 66 O     0.09325   -0.18916    0.23494
 67 O    -0.18623   -0.86455    0.07450
 68 O     0.12471    0.35167    0.78357
 69 O     1.33415   -0.92847   -0.64817
 70 O     0.38590    0.19489    0.44419
 71 O     0.43324    0.90328   -0.30981
 72 O     0.09214    1.67893    0.10590

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.164992    1.484829   14.198379    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448121    3.706252   14.197806    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733656    1.485268   14.200614    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019644    3.707896   14.200179    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304747    4.444475   16.310600    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.019816    2.225836   16.319119    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731156    4.447977   16.307238    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.448753    2.225508   16.320277    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732803    5.934918   14.200005    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020329    8.162016   14.202401    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304648    5.933685   14.205145    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589562    8.161962   14.201610    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593628    6.676800   16.301734    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305855    8.909661   16.310074    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016492    6.677783   16.302392    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304192    1.484364   14.199269    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590066    3.707957   14.199105    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165355    4.447695   16.311387    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591061    2.224497   16.317261    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165202    5.933928   14.200254    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448218    8.160305   14.198319    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730983    8.905538   16.305645    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447788    6.677491   16.310657    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165933    8.907046   16.310192    ( 0.0000,  0.0000,  0.0000)
  48 H      0.129281    1.331604   20.251274    ( 0.0000,  0.0000,  0.0000)
  49 H      7.184667    2.188362   19.088707    ( 0.0000,  0.0000,  0.0000)
  50 H      5.869549    2.083278   20.635066    ( 0.0000,  0.0000,  0.0000)
  51 H      2.903937    4.257413   20.232264    ( 0.0000,  0.0000,  0.0000)
  52 H      3.970061    4.216935   19.059847    ( 0.0000,  0.0000,  0.0000)
  53 H      0.676249    3.637258   20.348047    ( 0.0000,  0.0000,  0.0000)
  54 H      1.188738    4.511390   19.170680    ( 0.0000,  0.0000,  0.0000)
  55 H      4.386574    1.234019   20.596956    ( 0.0000,  0.0000,  0.0000)
  56 H      4.474344    2.970909   20.609053    ( 0.0000,  0.0000,  0.0000)
  57 H      0.554059    6.053542   20.715307    ( 0.0000,  0.0000,  0.0000)
  58 H      6.864167    6.832598   20.918316    ( 0.0000,  0.0000,  0.0000)
  59 H      2.701654    8.997084   20.242245    ( 0.0000,  0.0000,  0.0000)
  60 H      3.771694    8.944338   19.068781    ( 0.0000,  0.0000,  0.0000)
  61 H      0.689880    8.046292   20.525367    ( 0.0000,  0.0000,  0.0000)
  62 H      1.068210    8.928077   19.147219    ( 0.0000,  0.0000,  0.0000)
  63 H      4.726309    5.872577   20.619651    ( 0.0000,  0.0000,  0.0000)
  64 H      4.613148    7.447777   20.610347    ( 0.0000,  0.0000,  0.0000)
  65 O      7.302947    2.216854   20.081763    ( 0.0000,  0.0000,  0.0000)
  66 O      3.910048    4.284214   20.053667    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099911    9.017693   20.141911    ( 0.0000,  0.0000,  0.0000)
  68 O      4.886961    2.079682   20.980164    ( 0.0000,  0.0000,  0.0000)
  69 O      0.158029    6.913202   21.075075    ( 0.0000,  0.0000,  0.0000)
  70 O      3.715788    8.913489   20.060643    ( 0.0000,  0.0000,  0.0000)
  71 O      1.237557    4.445637   20.167783    ( 0.0000,  0.0000,  0.0000)
  72 O      5.202896    6.686000   20.870052    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:50:24  -2.48   +inf  -266.828532    4             
iter:   2  23:50:42  -3.23  -2.48  -266.750323    4             
iter:   3  23:50:59  -3.91  -2.58  -266.671811    3             
iter:   4  23:51:17  -3.84  -2.78  -266.646439    4             
iter:   5  23:51:35  -4.03  -2.95  -266.632274    3             
iter:   6  23:51:52  -4.27  -3.12  -266.629804    3             
iter:   7  23:52:10  -4.21  -3.35  -266.629856    3             
iter:   8  23:52:28  -5.14  -3.31  -266.626603    2             
iter:   9  23:52:45  -4.86  -3.48  -266.625936    3             
iter:  10  23:53:03  -6.37  -3.90  -266.625658    2             
iter:  11  23:53:21  -5.35  -4.00  -266.625910    2             
iter:  12  23:53:38  -6.63  -4.13  -266.625832    2             
iter:  13  23:53:56  -6.15  -4.21  -266.625660    2             
iter:  14  23:54:14  -6.79  -4.21  -266.625598    2             
iter:  15  23:54:31  -6.91  -4.42  -266.625589    2             
iter:  16  23:54:49  -7.16  -4.58  -266.625581    2             
iter:  17  23:55:07  -7.43  -4.66  -266.625594    2             

Converged after 17 iterations.

Dipole moment: (22.138062, -13.346449, 0.307153) |e|*Ang

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

Kinetic:       -617.920087
Potential:     +463.416333
External:        +0.000000
XC:            -122.809848
Entropy (-ST):   -0.555618
Local:          +10.965816
--------------------------
Free energy:   -266.903403
Extrapolated:  -266.625594

Fermi level: -2.07493

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.32370    0.23082
  0   295     -2.28461    0.22265
  0   296     -2.26504    0.21751
  0   297     -2.11005    0.14673

  1   294     -2.37170    0.23777
  1   295     -2.35349    0.23547
  1   296     -2.31213    0.22867
  1   297     -2.22612    0.20484


No gap

Forces in eV/Ang:
  0 Cu    0.00073   -0.00266    0.03972
  1 Cu    0.00296    0.00184    0.04064
  2 Cu    0.00041   -0.00164    0.03943
  3 Cu    0.00004    0.00260    0.04375
  4 Cu    0.00363    0.00293   -0.01735
  5 Cu    0.00379    0.00136   -0.01004
  6 Cu   -0.00023    0.00369   -0.01323
  7 Cu   -0.00179   -0.00102   -0.00165
  8 Cu   -0.00036   -0.00264    0.02850
  9 Cu    0.00074   -0.00196    0.02236
 10 Cu    0.00210   -0.00045    0.02412
 11 Cu   -0.00007   -0.00264    0.01957
 12 Cu   -0.00011    0.00518    0.00875
 13 Cu   -0.00099   -0.00129    0.01230
 14 Cu    0.00357    0.00103   -0.00165
 15 Cu    0.00180    0.00034    0.00908
 16 Cu    0.00011    0.00052    0.04305
 17 Cu    0.00140    0.00235    0.03767
 18 Cu    0.00088    0.00335    0.04118
 19 Cu   -0.00171    0.00261    0.04296
 20 Cu    0.00036   -0.00302    0.00360
 21 Cu    0.00443    0.00641    0.00327
 22 Cu   -0.00373    0.00829   -0.00050
 23 Cu    0.00114   -0.00381    0.01428
 24 Cu    0.00013    0.00020    0.01143
 25 Cu   -0.00013   -0.00411    0.00743
 26 Cu    0.00055    0.00063    0.01405
 27 Cu   -0.00557   -0.00299    0.00973
 28 Cu   -0.00166   -0.00955    0.01094
 29 Cu    0.00445   -0.00352    0.00694
 30 Cu    0.00024    0.00025    0.04352
 31 Cu   -0.00141    0.00133    0.04112
 32 Cu    0.00021   -0.00111   -0.00288
 33 Cu   -0.00211    0.00331   -0.02376
 34 Cu   -0.00008    0.00170    0.02542
 35 Cu   -0.00034   -0.00248    0.02271
 36 Cu   -0.00172    0.00138    0.00241
 37 Cu    0.00076    0.00004   -0.00155
 38 Cu    0.00042    0.00274    0.03906
 39 Cu    0.00159    0.00221    0.04452
 40 Cu   -0.00522    0.00098   -0.00675
 41 Cu    0.00676    0.00352   -0.00339
 42 Cu    0.00118    0.00258   -0.00618
 43 Cu   -0.00015   -0.00462    0.01330
 44 Cu    0.00060    0.00004    0.01825
 45 Cu    0.00488   -0.00375   -0.00307
 46 Cu    0.00196   -0.00342    0.00430
 47 Cu   -0.00126   -0.00580    0.00462
 48 H     0.07623    0.23358   -0.08308
 49 H     0.00696    0.13274   -0.06077
 50 H     0.34527   -0.04507   -0.05867
 51 H     0.01491    0.16216   -0.09365
 52 H     0.03974    0.07789   -0.11659
 53 H    -0.25737   -0.27435   -0.03667
 54 H    -0.07597    0.04630    0.04058
 55 H    -0.11307   -0.14329   -0.21158
 56 H    -0.20536    0.06081   -0.09383
 57 H    -0.19643    0.34197    0.21669
 58 H    -0.04536   -0.03532    0.07332
 59 H    -0.09092   -0.15186   -0.10276
 60 H     0.06920   -0.04784   -0.24684
 61 H     0.01913    0.27436   -0.10112
 62 H    -0.06536   -0.09250    0.06100
 63 H    -0.36987   -0.63985   -0.29605
 64 H     0.03793   -0.11189   -0.05364
 65 O    -0.14108   -0.21511   -0.13114
 66 O    -0.00391   -0.22017   -0.04850
 67 O    -0.13902   -0.53745    0.02943
 68 O     0.08640    0.22482    0.64602
 69 O     0.34491   -0.39055   -0.36479
 70 O     0.17655    0.22227    0.06718
 71 O     0.18923    0.34520   -0.16723
 72 O     0.31736    0.73268    0.18444

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165561    1.484813   14.205290    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447749    3.703530   14.203233    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733905    1.485920   14.207733    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019820    3.706110   14.206238    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304840    4.440220   16.321222    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.019900    2.225265   16.337391    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730100    4.444783   16.313688    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449382    2.224868   16.337927    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732199    5.933302   14.205251    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021111    8.162472   14.208417    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304885    5.931297   14.212315    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589734    8.162478   14.207540    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.595167    6.675689   16.306326    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306522    8.912149   16.321125    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016037    6.677198   16.307164    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304232    1.484959   14.205753    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590502    3.706117   14.205518    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166111    4.445022   16.320522    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592025    2.223060   16.330905    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166148    5.931431   14.205467    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447876    8.159527   14.202999    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729955    8.906925   16.311609    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447077    6.676766   16.320029    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.167122    8.908600   16.319925    ( 0.0000,  0.0000,  0.0000)
  48 H      0.207070    1.406832   20.175461    ( 0.0000,  0.0000,  0.0000)
  49 H      7.203219    2.221171   19.060663    ( 0.0000,  0.0000,  0.0000)
  50 H      5.903578    2.119726   20.712958    ( 0.0000,  0.0000,  0.0000)
  51 H      2.930989    4.366300   20.154273    ( 0.0000,  0.0000,  0.0000)
  52 H      3.970950    4.262856   19.006017    ( 0.0000,  0.0000,  0.0000)
  53 H      0.603001    3.605230   20.283389    ( 0.0000,  0.0000,  0.0000)
  54 H      1.150005    4.511268   19.181114    ( 0.0000,  0.0000,  0.0000)
  55 H      4.414140    1.204101   20.643942    ( 0.0000,  0.0000,  0.0000)
  56 H      4.484229    2.985977   20.677927    ( 0.0000,  0.0000,  0.0000)
  57 H      0.545177    6.084157   20.733019    ( 0.0000,  0.0000,  0.0000)
  58 H      6.918419    6.812928   20.955388    ( 0.0000,  0.0000,  0.0000)
  59 H      2.705941    8.910549   20.158105    ( 0.0000,  0.0000,  0.0000)
  60 H      3.779002    8.906832   19.006591    ( 0.0000,  0.0000,  0.0000)
  61 H      0.672435    7.984476   20.520663    ( 0.0000,  0.0000,  0.0000)
  62 H      1.050989    8.905035   19.145730    ( 0.0000,  0.0000,  0.0000)
  63 H      4.658921    5.859064   20.551204    ( 0.0000,  0.0000,  0.0000)
  64 H      4.564359    7.391414   20.564299    ( 0.0000,  0.0000,  0.0000)
  65 O      7.344929    2.235047   20.035045    ( 0.0000,  0.0000,  0.0000)
  66 O      3.904830    4.320930   19.998003    ( 0.0000,  0.0000,  0.0000)
  67 O      1.073338    8.946311   20.140687    ( 0.0000,  0.0000,  0.0000)
  68 O      4.903443    2.101898   21.085627    ( 0.0000,  0.0000,  0.0000)
  69 O      0.189612    6.880093   21.083528    ( 0.0000,  0.0000,  0.0000)
  70 O      3.722933    8.902833   20.018042    ( 0.0000,  0.0000,  0.0000)
  71 O      1.200122    4.447004   20.167310    ( 0.0000,  0.0000,  0.0000)
  72 O      5.215537    6.728927   20.901555    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:55:38  -1.70   +inf  -267.895739    4             
iter:   2  23:55:56  -2.39  -2.06  -267.358966    4             
iter:   3  23:56:13  -3.01  -2.15  -266.731039    3             
iter:   4  23:56:31  -2.82  -2.37  -266.453182    4             
iter:   5  23:56:49  -3.20  -2.55  -266.339242    4             
iter:   6  23:57:06  -3.46  -2.66  -266.300490    3             
iter:   7  23:57:24  -3.43  -2.93  -266.304722    3             
iter:   8  23:57:42  -4.75  -2.91  -266.288485    2             
iter:   9  23:58:00  -3.94  -3.02  -266.276143    3             
iter:  10  23:58:17  -5.03  -3.34  -266.275676    3             
iter:  11  23:58:35  -4.66  -3.43  -266.276811    3             
iter:  12  23:58:53  -4.72  -3.32  -266.275802    3             
iter:  13  23:59:10  -5.29  -3.63  -266.274683    3             
iter:  14  23:59:28  -5.57  -3.69  -266.274517    3             
iter:  15  23:59:46  -6.23  -4.06  -266.274422    3             
iter:  16  00:00:04  -6.66  -4.28  -266.274356    2             
iter:  17  00:00:21  -6.29  -4.39  -266.274364    2             
iter:  18  00:00:39  -7.24  -4.45  -266.274367    2             
iter:  19  00:00:57  -6.92  -4.54  -266.274342    2             
iter:  20  00:01:14  -7.69  -4.67  -266.274357    2             

Converged after 20 iterations.

Dipole moment: (22.307499, -4.739554, 0.241945) |e|*Ang

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

Kinetic:       -620.418798
Potential:     +465.303740
External:        +0.000000
XC:            -121.839633
Entropy (-ST):   -0.555631
Local:          +10.958149
--------------------------
Free energy:   -266.552173
Extrapolated:  -266.274357

Fermi level: -2.12530

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.37577    0.23112
  0   295     -2.33841    0.22347
  0   296     -2.31575    0.21760
  0   297     -2.16210    0.14774

  1   294     -2.42393    0.23799
  1   295     -2.40002    0.23494
  1   296     -2.36441    0.22904
  1   297     -2.27754    0.20522


No gap

Forces in eV/Ang:
  0 Cu    0.00064   -0.00270    0.04224
  1 Cu    0.00349    0.00219    0.04201
  2 Cu    0.00052   -0.00133    0.04164
  3 Cu   -0.00018    0.00249    0.04541
  4 Cu    0.00431    0.00161    0.00430
  5 Cu    0.00461    0.00287    0.01416
  6 Cu   -0.00017    0.00328    0.00954
  7 Cu   -0.00181   -0.00033    0.02247
  8 Cu   -0.00033   -0.00538    0.02215
  9 Cu    0.00315    0.00315    0.01714
 10 Cu    0.00315   -0.00215    0.01768
 11 Cu    0.00088   -0.00065    0.01107
 12 Cu   -0.00361    0.01693   -0.00301
 13 Cu    0.00109   -0.00240   -0.02931
 14 Cu    0.01575    0.01338   -0.00973
 15 Cu    0.00207   -0.00260   -0.02887
 16 Cu   -0.00002    0.00028    0.04508
 17 Cu    0.00131    0.00230    0.03879
 18 Cu    0.00141    0.00369    0.04317
 19 Cu   -0.00197    0.00233    0.04446
 20 Cu    0.00048   -0.00487    0.02839
 21 Cu    0.00578    0.00564    0.02624
 22 Cu   -0.00513    0.00718    0.02248
 23 Cu    0.00502    0.00002    0.00099
 24 Cu   -0.00055   -0.00479   -0.00254
 25 Cu   -0.00188    0.00079   -0.01171
 26 Cu   -0.00056   -0.00400    0.00711
 27 Cu   -0.01699    0.00147    0.00493
 28 Cu   -0.00783   -0.02485   -0.00960
 29 Cu    0.00483   -0.00306    0.01133
 30 Cu    0.00026    0.00075    0.04558
 31 Cu   -0.00179    0.00138    0.04354
 32 Cu   -0.00003   -0.00052    0.02169
 33 Cu   -0.00274    0.00169   -0.00189
 34 Cu   -0.00183   -0.00116    0.02296
 35 Cu   -0.00362    0.00166    0.01268
 36 Cu   -0.00736    0.00550   -0.01892
 37 Cu   -0.00419    0.00347   -0.02556
 38 Cu    0.00004    0.00262    0.04072
 39 Cu    0.00184    0.00231    0.04623
 40 Cu   -0.00647   -0.00059    0.01493
 41 Cu    0.00842    0.00294    0.01874
 42 Cu    0.00160    0.00054    0.01327
 43 Cu   -0.00305    0.00182    0.00631
 44 Cu    0.00235   -0.00094    0.01149
 45 Cu    0.01430   -0.01577    0.00112
 46 Cu    0.01306    0.00051   -0.01043
 47 Cu   -0.00437   -0.01591   -0.01239
 48 H     0.29363   -0.66210    0.28701
 49 H    -0.17979    0.12154   -0.74704
 50 H    -0.51912   -0.11967    0.17841
 51 H    -1.22090   -0.04714    0.28880
 52 H     0.14554   -0.00221   -0.23245
 53 H     0.52501    0.63198    0.09613
 54 H     0.01708    0.27550   -0.41239
 55 H     0.19814    0.83681    0.11339
 56 H    -0.04102   -0.47644    0.02386
 57 H     1.15399   -2.57406   -0.99721
 58 H    -0.98392    0.01438   -0.04813
 59 H    -0.30769    0.08585    0.25695
 60 H     0.21788    0.07337    0.44032
 61 H    -0.01672    0.22794   -0.10726
 62 H    -0.14945   -0.26832   -0.00617
 63 H     1.86125    1.76369    1.01154
 64 H     0.18557    0.82689    0.02757
 65 O    -0.50056    0.51355    0.42595
 66 O     1.10986    0.03139    0.02367
 67 O     0.34358    0.05078   -0.20234
 68 O     0.25987   -0.39676   -0.87979
 69 O    -0.37744    2.26177    1.05777
 70 O     0.33070    0.30008   -0.63185
 71 O    -0.51028   -0.64357    0.09987
 72 O    -1.92453   -2.78884   -1.17388

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165133    1.484825   14.200089    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448029    3.705578   14.199149    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733718    1.485430   14.202376    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019687    3.707454   14.201679    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304770    4.443422   16.313229    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.019837    2.225694   16.323641    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730895    4.447186   16.308834    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.448909    2.225350   16.324645    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732653    5.934518   14.201303    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020523    8.162129   14.203890    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304707    5.933094   14.206919    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589605    8.162090   14.203077    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594009    6.676525   16.302870    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306020    8.910277   16.312809    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016379    6.677638   16.303573    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304202    1.484512   14.200874    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590174    3.707502   14.200692    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165543    4.447033   16.313648    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591299    2.224141   16.320638    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165436    5.933310   14.201544    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448133    8.160112   14.199477    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730729    8.905881   16.307121    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447612    6.677311   16.312976    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166227    8.907431   16.312600    ( 0.0000,  0.0000,  0.0000)
  48 H      0.148532    1.350221   20.232512    ( 0.0000,  0.0000,  0.0000)
  49 H      7.189258    2.196482   19.081767    ( 0.0000,  0.0000,  0.0000)
  50 H      5.877970    2.092298   20.654342    ( 0.0000,  0.0000,  0.0000)
  51 H      2.910632    4.284360   20.212963    ( 0.0000,  0.0000,  0.0000)
  52 H      3.970281    4.228300   19.046525    ( 0.0000,  0.0000,  0.0000)
  53 H      0.658122    3.629332   20.332046    ( 0.0000,  0.0000,  0.0000)
  54 H      1.179153    4.511360   19.173262    ( 0.0000,  0.0000,  0.0000)
  55 H      4.393396    1.226615   20.608584    ( 0.0000,  0.0000,  0.0000)
  56 H      4.476790    2.974638   20.626098    ( 0.0000,  0.0000,  0.0000)
  57 H      0.551861    6.061118   20.719690    ( 0.0000,  0.0000,  0.0000)
  58 H      6.877593    6.827730   20.927491    ( 0.0000,  0.0000,  0.0000)
  59 H      2.702715    8.975669   20.221422    ( 0.0000,  0.0000,  0.0000)
  60 H      3.773503    8.935056   19.053390    ( 0.0000,  0.0000,  0.0000)
  61 H      0.685563    8.030994   20.524203    ( 0.0000,  0.0000,  0.0000)
  62 H      1.063948    8.922374   19.146851    ( 0.0000,  0.0000,  0.0000)
  63 H      4.709632    5.869233   20.602712    ( 0.0000,  0.0000,  0.0000)
  64 H      4.601074    7.433828   20.598951    ( 0.0000,  0.0000,  0.0000)
  65 O      7.313337    2.221356   20.070201    ( 0.0000,  0.0000,  0.0000)
  66 O      3.908757    4.293300   20.039892    ( 0.0000,  0.0000,  0.0000)
  67 O      1.093335    9.000028   20.141608    ( 0.0000,  0.0000,  0.0000)
  68 O      4.891040    2.085180   21.006263    ( 0.0000,  0.0000,  0.0000)
  69 O      0.165845    6.905008   21.077167    ( 0.0000,  0.0000,  0.0000)
  70 O      3.717556    8.910852   20.050101    ( 0.0000,  0.0000,  0.0000)
  71 O      1.228293    4.445975   20.167666    ( 0.0000,  0.0000,  0.0000)
  72 O      5.206024    6.696623   20.877848    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:01:45  -1.99   +inf  -267.066729    4             
iter:   2  00:02:03  -3.27  -2.44  -266.959237    3             
iter:   3  00:02:21  -3.40  -2.51  -266.944101    2             
iter:   4  00:02:38  -2.91  -2.45  -266.739598    3             
iter:   5  00:02:56  -3.80  -2.74  -266.693500    4             
iter:   6  00:03:14  -3.67  -2.96  -266.684248    4             
iter:   7  00:03:32  -4.19  -3.08  -266.673323    3             
iter:   8  00:03:49  -4.77  -3.39  -266.671787    3             
iter:   9  00:04:07  -4.64  -3.47  -266.671776    3             
iter:  10  00:04:25  -5.11  -3.54  -266.673133    3             
iter:  11  00:04:42  -5.78  -3.54  -266.672139    3             
iter:  12  00:05:00  -5.15  -3.75  -266.670843    3             
iter:  13  00:05:18  -5.80  -4.01  -266.670845    2             
iter:  14  00:05:36  -6.59  -4.09  -266.670883    2             
iter:  15  00:05:53  -5.85  -4.15  -266.670919    2             
iter:  16  00:06:11  -7.05  -4.36  -266.670860    2             
iter:  17  00:06:29  -7.20  -4.50  -266.670842    2             
iter:  18  00:06:46  -7.37  -4.50  -266.670796    2             
iter:  19  00:07:04  -7.49  -4.61  -266.670788    2             

Converged after 19 iterations.

Dipole moment: (22.070985, -11.510505, 0.291672) |e|*Ang

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

Kinetic:       -618.646673
Potential:     +463.864456
External:        +0.000000
XC:            -122.579757
Entropy (-ST):   -0.555647
Local:          +10.969010
--------------------------
Free energy:   -266.948611
Extrapolated:  -266.670788

Fermi level: -2.08664

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.33580    0.23089
  0   295     -2.29717    0.22285
  0   296     -2.27692    0.21755
  0   297     -2.12223    0.14701

  1   294     -2.38389    0.23783
  1   295     -2.36425    0.23534
  1   296     -2.32431    0.22876
  1   297     -2.23814    0.20495


No gap

Forces in eV/Ang:
  0 Cu    0.00075   -0.00274    0.04205
  1 Cu    0.00320    0.00189    0.04218
  2 Cu    0.00032   -0.00175    0.04155
  3 Cu   -0.00002    0.00249    0.04560
  4 Cu    0.00389    0.00277   -0.01286
  5 Cu    0.00413    0.00148   -0.00533
  6 Cu   -0.00031    0.00366   -0.00877
  7 Cu   -0.00176   -0.00111    0.00336
  8 Cu    0.00013   -0.00338    0.02715
  9 Cu    0.00281   -0.00056    0.02123
 10 Cu    0.00334   -0.00096    0.02426
 11 Cu   -0.00039   -0.00229    0.01866
 12 Cu   -0.00084    0.00681    0.00541
 13 Cu    0.00009   -0.00262   -0.00170
 14 Cu    0.00629    0.00311   -0.00333
 15 Cu    0.00132   -0.00130    0.00068
 16 Cu    0.00013    0.00058    0.04505
 17 Cu    0.00136    0.00244    0.03948
 18 Cu    0.00105    0.00353    0.04335
 19 Cu   -0.00164    0.00267    0.04490
 20 Cu    0.00018   -0.00350    0.00887
 21 Cu    0.00464    0.00642    0.00842
 22 Cu   -0.00408    0.00812    0.00415
 23 Cu    0.00285   -0.00302    0.01036
 24 Cu   -0.00052   -0.00082    0.00836
 25 Cu   -0.00175   -0.00285    0.00209
 26 Cu   -0.00062   -0.00058    0.01222
 27 Cu   -0.00812   -0.00025    0.00845
 28 Cu   -0.00225   -0.01200    0.00528
 29 Cu    0.00458   -0.00234    0.00889
 30 Cu    0.00032    0.00023    0.04566
 31 Cu   -0.00157    0.00122    0.04319
 32 Cu   -0.00001   -0.00114    0.00171
 33 Cu   -0.00226    0.00306   -0.01979
 34 Cu   -0.00197    0.00093    0.02631
 35 Cu   -0.00207   -0.00119    0.01989
 36 Cu   -0.00296    0.00107   -0.00030
 37 Cu   -0.00036   -0.00069   -0.00651
 38 Cu    0.00023    0.00284    0.04098
 39 Cu    0.00154    0.00233    0.04658
 40 Cu   -0.00537    0.00046   -0.00255
 41 Cu    0.00723    0.00326    0.00138
 42 Cu    0.00142    0.00231   -0.00218
 43 Cu   -0.00043   -0.00298    0.01040
 44 Cu    0.00241   -0.00018    0.01627
 45 Cu    0.00706   -0.00570    0.00005
 46 Cu    0.00439   -0.00144    0.00218
 47 Cu   -0.00275   -0.00698    0.00150
 48 H     0.11749    0.00555    0.01571
 49 H    -0.03584    0.13096   -0.22781
 50 H     0.12451   -0.05979   -0.00247
 51 H    -0.27985    0.09074    0.00554
 52 H     0.06544    0.05704   -0.14357
 53 H    -0.05490   -0.03647   -0.01923
 54 H    -0.05320    0.10353   -0.06810
 55 H    -0.01358    0.12922   -0.12331
 56 H    -0.16605   -0.07391   -0.07192
 57 H     0.08779   -0.26279   -0.02300
 58 H    -0.25913   -0.02114    0.03963
 59 H    -0.16177   -0.08823   -0.01083
 60 H     0.10370   -0.02254   -0.07068
 61 H     0.00740    0.26400   -0.10140
 62 H    -0.08403   -0.13682    0.03728
 63 H     0.30896    0.19467    0.05808
 64 H     0.05007    0.17670   -0.04721
 65 O    -0.21719   -0.00990   -0.00754
 66 O     0.25545   -0.12373   -0.04772
 67 O    -0.00702   -0.40072   -0.02880
 68 O     0.11827    0.03990    0.33370
 69 O     0.18728    0.15930   -0.07181
 70 O     0.23115    0.23367   -0.13394
 71 O    -0.00173    0.08331   -0.10477
 72 O    -0.35396   -0.45035   -0.18884

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165395    1.484481   14.205888    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448136    3.704307   14.203687    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734161    1.485624   14.207978    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019733    3.706432   14.206247    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304732    4.442200   16.318514    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.019885    2.225176   16.331653    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731046    4.446062   16.311421    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449325    2.224939   16.332615    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732666    5.933494   14.204679    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020826    8.162251   14.207413    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304644    5.931740   14.210335    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589621    8.162264   14.206945    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593889    6.676003   16.305757    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306101    8.910198   16.318274    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016640    6.677145   16.306572    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304030    1.484872   14.206396    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590163    3.706561   14.205544    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165584    4.445949   16.317745    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591688    2.223426   16.326129    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165814    5.931894   14.204911    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448214    8.159745   14.203193    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730971    8.905937   16.309801    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447722    6.676842   16.317380    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166478    8.907427   16.317121    ( 0.0000,  0.0000,  0.0000)
  48 H      0.191841    1.389455   20.199150    ( 0.0000,  0.0000,  0.0000)
  49 H      7.194007    2.224331   19.050557    ( 0.0000,  0.0000,  0.0000)
  50 H      5.901794    2.102917   20.690198    ( 0.0000,  0.0000,  0.0000)
  51 H      2.901135    4.341910   20.177738    ( 0.0000,  0.0000,  0.0000)
  52 H      3.977210    4.254438   19.012063    ( 0.0000,  0.0000,  0.0000)
  53 H      0.622441    3.614786   20.300231    ( 0.0000,  0.0000,  0.0000)
  54 H      1.157108    4.521432   19.175633    ( 0.0000,  0.0000,  0.0000)
  55 H      4.406194    1.228634   20.618481    ( 0.0000,  0.0000,  0.0000)
  56 H      4.466463    2.970749   20.651152    ( 0.0000,  0.0000,  0.0000)
  57 H      0.556022    6.050972   20.725575    ( 0.0000,  0.0000,  0.0000)
  58 H      6.886926    6.818134   20.949290    ( 0.0000,  0.0000,  0.0000)
  59 H      2.694423    8.928183   20.181668    ( 0.0000,  0.0000,  0.0000)
  60 H      3.787134    8.916175   19.022033    ( 0.0000,  0.0000,  0.0000)
  61 H      0.680720    8.033416   20.510635    ( 0.0000,  0.0000,  0.0000)
  62 H      1.048198    8.899129   19.152584    ( 0.0000,  0.0000,  0.0000)
  63 H      4.712281    5.886540   20.578634    ( 0.0000,  0.0000,  0.0000)
  64 H      4.585033    7.424997   20.573705    ( 0.0000,  0.0000,  0.0000)
  65 O      7.314383    2.223295   20.045494    ( 0.0000,  0.0000,  0.0000)
  66 O      3.925271    4.298005   20.007005    ( 0.0000,  0.0000,  0.0000)
  67 O      1.077973    8.923254   20.137105    ( 0.0000,  0.0000,  0.0000)
  68 O      4.910414    2.099740   21.082612    ( 0.0000,  0.0000,  0.0000)
  69 O      0.187574    6.903405   21.072120    ( 0.0000,  0.0000,  0.0000)
  70 O      3.737333    8.928959   20.014785    ( 0.0000,  0.0000,  0.0000)
  71 O      1.208543    4.451118   20.153258    ( 0.0000,  0.0000,  0.0000)
  72 O      5.174532    6.668140   20.872324    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:07:35  -2.11   +inf  -267.306849    4             
iter:   2  00:07:52  -2.70  -2.22  -267.067793    4             
iter:   3  00:08:10  -3.40  -2.32  -266.739711    3             
iter:   4  00:08:28  -3.27  -2.60  -266.637659    4             
iter:   5  00:08:46  -3.63  -2.78  -266.594459    4             
iter:   6  00:09:03  -3.94  -2.92  -266.583191    3             
iter:   7  00:09:21  -3.92  -3.17  -266.585876    3             
iter:   8  00:09:39  -5.34  -3.16  -266.580713    2             
iter:   9  00:09:56  -4.35  -3.28  -266.577157    3             
iter:  10  00:10:14  -5.33  -3.47  -266.576340    2             
iter:  11  00:10:32  -5.11  -3.77  -266.577197    3             
iter:  12  00:10:50  -5.27  -3.51  -266.576420    3             
iter:  13  00:11:07  -6.16  -4.04  -266.576139    2             
iter:  14  00:11:25  -6.35  -4.04  -266.576162    2             
iter:  15  00:11:43  -6.40  -4.33  -266.576135    2             
iter:  16  00:12:00  -6.92  -4.32  -266.576149    2             
iter:  17  00:12:18  -6.68  -4.64  -266.576149    2             
iter:  18  00:12:36  -7.50  -4.71  -266.576125    2             

Converged after 18 iterations.

Dipole moment: (21.550428, -5.316466, 0.239169) |e|*Ang

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

Kinetic:       -619.476758
Potential:     +464.466354
External:        +0.000000
XC:            -122.226716
Entropy (-ST):   -0.555582
Local:          +10.938786
--------------------------
Free energy:   -266.853916
Extrapolated:  -266.576125

Fermi level: -2.12757

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.37666    0.23088
  0   295     -2.34030    0.22338
  0   296     -2.31721    0.21737
  0   297     -2.16339    0.14716

  1   294     -2.42530    0.23789
  1   295     -2.40327    0.23508
  1   296     -2.36575    0.22886
  1   297     -2.27928    0.20503


No gap

Forces in eV/Ang:
  0 Cu    0.00057   -0.00305    0.04265
  1 Cu    0.00343    0.00212    0.04253
  2 Cu    0.00070   -0.00130    0.04236
  3 Cu   -0.00031    0.00250    0.04633
  4 Cu    0.00344    0.00165    0.00412
  5 Cu    0.00409    0.00362    0.01387
  6 Cu    0.00001    0.00294    0.00881
  7 Cu   -0.00182    0.00106    0.02026
  8 Cu   -0.00007   -0.00310    0.00448
  9 Cu   -0.00115    0.00054    0.00523
 10 Cu   -0.00058   -0.00155    0.00402
 11 Cu    0.00200   -0.00038    0.00076
 12 Cu    0.00180    0.00842    0.00314
 13 Cu    0.00405   -0.00188   -0.01456
 14 Cu    0.00611    0.00968   -0.01086
 15 Cu   -0.00248   -0.00297   -0.01354
 16 Cu   -0.00005    0.00038    0.04559
 17 Cu    0.00142    0.00233    0.03929
 18 Cu    0.00119    0.00399    0.04374
 19 Cu   -0.00231    0.00225    0.04551
 20 Cu    0.00093   -0.00385    0.02268
 21 Cu    0.00462    0.00413    0.02178
 22 Cu   -0.00370    0.00602    0.01840
 23 Cu    0.00169    0.00130   -0.00231
 24 Cu    0.00089   -0.00456   -0.00487
 25 Cu    0.00081    0.00067   -0.00782
 26 Cu    0.00098   -0.00363    0.00111
 27 Cu   -0.00634   -0.00076    0.00619
 28 Cu   -0.00166   -0.01488    0.00076
 29 Cu    0.00229   -0.00248    0.01141
 30 Cu    0.00017    0.00059    0.04600
 31 Cu   -0.00157    0.00140    0.04446
 32 Cu    0.00042    0.00078    0.02057
 33 Cu   -0.00203    0.00169   -0.00064
 34 Cu    0.00159   -0.00286    0.00495
 35 Cu   -0.00030    0.00059    0.00025
 36 Cu   -0.00468    0.00327   -0.01030
 37 Cu   -0.00154    0.00144    0.00072
 38 Cu    0.00031    0.00271    0.04198
 39 Cu    0.00212    0.00221    0.04688
 40 Cu   -0.00551    0.00016    0.01262
 41 Cu    0.00698    0.00307    0.01562
 42 Cu    0.00127   -0.00014    0.01193
 43 Cu   -0.00226    0.00197    0.00311
 44 Cu   -0.00067   -0.00205    0.00279
 45 Cu    0.00576   -0.01189   -0.00181
 46 Cu    0.00514   -0.00097   -0.00395
 47 Cu   -0.00234   -0.01002   -0.00177
 48 H    -0.05563   -0.16286    0.07331
 49 H    -0.04685    0.05664   -0.05236
 50 H    -0.43833   -0.00026    0.19719
 51 H     0.57799   -0.08420   -0.09330
 52 H     0.10603   -0.01615   -0.12818
 53 H     0.38335    0.52496   -0.03475
 54 H    -0.06197    0.21429   -0.76571
 55 H     0.32039    0.64523    0.27918
 56 H     0.18613   -0.30285    0.13763
 57 H     0.12644   -0.35305   -0.05758
 58 H     0.18850   -0.01302    0.09309
 59 H     0.52099    0.00518   -0.01445
 60 H     0.18847    0.06484   -0.27144
 61 H    -0.42409   -0.93425    0.20415
 62 H    -0.16970   -0.33415   -0.45964
 63 H    -0.74718   -1.65732   -0.58590
 64 H     0.34354   -0.15494    0.11207
 65 O    -0.04152    0.08753   -0.16280
 66 O    -0.77629   -0.10688    0.18909
 67 O     0.95979    1.60928   -0.19232
 68 O    -0.14084   -0.36008   -0.99411
 69 O    -0.72428   -0.18657    0.17006
 70 O    -0.53225    0.12894    0.30157
 71 O    -0.30774   -0.55792    0.61391
 72 O     0.61117    1.83024    0.36588

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165218    1.484713   14.201978    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448064    3.705164   14.200627    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733862    1.485493   14.204201    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019702    3.707121   14.203166    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304758    4.443024   16.314950    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.019852    2.225526   16.326251    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730944    4.446820   16.309677    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449044    2.225216   16.327241    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732657    5.934185   14.202403    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020622    8.162169   14.205037    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304686    5.932653   14.208032    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589610    8.162146   14.204337    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593970    6.676355   16.303810    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306046    8.910251   16.314589    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016464    6.677478   16.304550    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304146    1.484629   14.202672    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590171    3.707195   14.202273    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165556    4.446680   16.314983    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591426    2.223908   16.322426    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165559    5.932849   14.202641    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448160    8.159992   14.200687    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730808    8.905899   16.307994    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447648    6.677159   16.314411    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166309    8.907429   16.314073    ( 0.0000,  0.0000,  0.0000)
  48 H      0.162639    1.363000   20.221645    ( 0.0000,  0.0000,  0.0000)
  49 H      7.190805    2.205553   19.071601    ( 0.0000,  0.0000,  0.0000)
  50 H      5.885730    2.095756   20.666021    ( 0.0000,  0.0000,  0.0000)
  51 H      2.907538    4.303105   20.201490    ( 0.0000,  0.0000,  0.0000)
  52 H      3.972538    4.236813   19.035300    ( 0.0000,  0.0000,  0.0000)
  53 H      0.646500    3.624594   20.321683    ( 0.0000,  0.0000,  0.0000)
  54 H      1.171972    4.514640   19.174034    ( 0.0000,  0.0000,  0.0000)
  55 H      4.397565    1.227273   20.611808    ( 0.0000,  0.0000,  0.0000)
  56 H      4.473427    2.973371   20.634258    ( 0.0000,  0.0000,  0.0000)
  57 H      0.553216    6.057813   20.721607    ( 0.0000,  0.0000,  0.0000)
  58 H      6.880633    6.824605   20.934591    ( 0.0000,  0.0000,  0.0000)
  59 H      2.700014    8.960202   20.208474    ( 0.0000,  0.0000,  0.0000)
  60 H      3.777943    8.928906   19.043177    ( 0.0000,  0.0000,  0.0000)
  61 H      0.683986    8.031783   20.519784    ( 0.0000,  0.0000,  0.0000)
  62 H      1.058818    8.914803   19.148718    ( 0.0000,  0.0000,  0.0000)
  63 H      4.710495    5.874870   20.594870    ( 0.0000,  0.0000,  0.0000)
  64 H      4.595849    7.430952   20.590728    ( 0.0000,  0.0000,  0.0000)
  65 O      7.313677    2.221988   20.062154    ( 0.0000,  0.0000,  0.0000)
  66 O      3.914136    4.294832   20.029180    ( 0.0000,  0.0000,  0.0000)
  67 O      1.088331    8.975021   20.140141    ( 0.0000,  0.0000,  0.0000)
  68 O      4.897350    2.089922   21.031131    ( 0.0000,  0.0000,  0.0000)
  69 O      0.172923    6.904486   21.075523    ( 0.0000,  0.0000,  0.0000)
  70 O      3.723998    8.916749   20.038598    ( 0.0000,  0.0000,  0.0000)
  71 O      1.221860    4.447650   20.162973    ( 0.0000,  0.0000,  0.0000)
  72 O      5.195767    6.687346   20.876049    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:13:07  -2.47   +inf  -266.920248    3             
iter:   2  00:13:24  -3.30  -2.49  -266.851673    3             
iter:   3  00:13:42  -3.93  -2.59  -266.777091    3             
iter:   4  00:14:00  -3.47  -2.78  -266.724424    3             
iter:   5  00:14:17  -3.99  -2.96  -266.705738    4             
iter:   6  00:14:35  -4.18  -3.22  -266.702612    3             
iter:   7  00:14:53  -4.55  -3.38  -266.700430    3             
iter:   8  00:15:10  -5.50  -3.51  -266.699695    2             
iter:   9  00:15:28  -5.10  -3.61  -266.699754    3             
iter:  10  00:15:46  -6.49  -3.87  -266.699667    3             
iter:  11  00:16:03  -5.70  -3.94  -266.699525    3             
iter:  12  00:16:21  -6.38  -4.10  -266.699519    2             
iter:  13  00:16:39  -6.51  -4.19  -266.699551    2             
iter:  14  00:16:57  -6.90  -4.14  -266.699497    2             
iter:  15  00:17:14  -7.37  -4.33  -266.699476    2             
iter:  16  00:17:32  -7.10  -4.55  -266.699447    2             
iter:  17  00:17:50  -7.95  -4.78  -266.699451    2             

Converged after 17 iterations.

Dipole moment: (21.855702, -9.738879, 0.274057) |e|*Ang

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

Kinetic:       -618.992980
Potential:     +464.083324
External:        +0.000000
XC:            -122.468735
Entropy (-ST):   -0.555609
Local:          +10.956745
--------------------------
Free energy:   -266.977256
Extrapolated:  -266.699451

Fermi level: -2.10074

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.34988    0.23088
  0   295     -2.31199    0.22303
  0   296     -2.29082    0.21750
  0   297     -2.13642    0.14706

  1   294     -2.39815    0.23785
  1   295     -2.37773    0.23526
  1   296     -2.33858    0.22879
  1   297     -2.25218    0.20493


No gap

Forces in eV/Ang:
  0 Cu    0.00051   -0.00314    0.04037
  1 Cu    0.00333    0.00204    0.04001
  2 Cu    0.00046   -0.00180    0.03992
  3 Cu   -0.00026    0.00249    0.04392
  4 Cu    0.00359    0.00218   -0.00624
  5 Cu    0.00406    0.00231    0.00189
  6 Cu   -0.00014    0.00328   -0.00193
  7 Cu   -0.00188   -0.00030    0.00972
  8 Cu    0.00009   -0.00240    0.01961
  9 Cu    0.00103   -0.00087    0.01566
 10 Cu    0.00174   -0.00031    0.01597
 11 Cu    0.00054   -0.00231    0.01217
 12 Cu    0.00088    0.01006    0.00185
 13 Cu    0.00178   -0.00183   -0.00275
 14 Cu    0.00530    0.00780   -0.00520
 15 Cu   -0.00089   -0.00174   -0.00318
 16 Cu    0.00015    0.00073    0.04325
 17 Cu    0.00150    0.00239    0.03745
 18 Cu    0.00101    0.00393    0.04153
 19 Cu   -0.00190    0.00245    0.04313
 20 Cu    0.00053   -0.00351    0.01355
 21 Cu    0.00467    0.00567    0.01309
 22 Cu   -0.00385    0.00740    0.00921
 23 Cu    0.00220   -0.00225    0.00679
 24 Cu    0.00005   -0.00154    0.00356
 25 Cu   -0.00046   -0.00226   -0.00056
 26 Cu    0.00017   -0.00107    0.00926
 27 Cu   -0.00686   -0.00115    0.00271
 28 Cu   -0.00130   -0.01528    0.00090
 29 Cu    0.00390   -0.00256    0.00655
 30 Cu    0.00042    0.00014    0.04379
 31 Cu   -0.00145    0.00129    0.04178
 32 Cu    0.00028   -0.00048    0.00887
 33 Cu   -0.00212    0.00244   -0.01237
 34 Cu   -0.00053    0.00044    0.01838
 35 Cu   -0.00117   -0.00111    0.01382
 36 Cu   -0.00341    0.00470   -0.00735
 37 Cu   -0.00019    0.00003   -0.00972
 38 Cu    0.00026    0.00303    0.03930
 39 Cu    0.00165    0.00228    0.04470
 40 Cu   -0.00545    0.00047    0.00265
 41 Cu    0.00706    0.00337    0.00615
 42 Cu    0.00122    0.00143    0.00278
 43 Cu   -0.00124   -0.00184    0.00912
 44 Cu    0.00101   -0.00027    0.01226
 45 Cu    0.00546   -0.01034   -0.00192
 46 Cu    0.00386   -0.00159   -0.00461
 47 Cu   -0.00217   -0.01029   -0.00820
 48 H     0.06436   -0.05773    0.03747
 49 H    -0.04073    0.10845   -0.17093
 50 H    -0.06016   -0.03889    0.05961
 51 H     0.00554    0.04311   -0.03039
 52 H     0.07861    0.03129   -0.13998
 53 H     0.09295    0.15380   -0.02858
 54 H    -0.05624    0.13664   -0.28693
 55 H     0.10446    0.31362    0.00692
 56 H    -0.05415   -0.14806   -0.00949
 57 H     0.10032   -0.29401   -0.03309
 58 H    -0.11510   -0.02101    0.06218
 59 H     0.05936   -0.06551   -0.01537
 60 H     0.13157    0.00867   -0.14022
 61 H    -0.09351   -0.05108   -0.03262
 62 H    -0.10923   -0.20510   -0.13145
 63 H    -0.00480   -0.35019   -0.11468
 64 H     0.14678    0.06826    0.00263
 65 O    -0.15835    0.03348   -0.05711
 66 O    -0.09409   -0.14426    0.03144
 67 O     0.26284    0.13240   -0.02853
 68 O     0.02236   -0.10476   -0.09643
 69 O    -0.11795    0.04229    0.01549
 70 O    -0.00347    0.22504    0.01663
 71 O    -0.10516   -0.13154    0.13485
 72 O    -0.06550    0.23860   -0.03934

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165362    1.484264   14.207296    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448230    3.704403   14.204830    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734289    1.485558   14.209003    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019779    3.706336   14.207002    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304826    4.443466   16.318005    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.020048    2.225052   16.330275    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731602    4.447032   16.310559    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449195    2.224824   16.331188    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732896    5.933384   14.205005    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020787    8.162068   14.207347    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304606    5.931677   14.209838    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589642    8.162122   14.207451    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593153    6.675941   16.305697    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305946    8.908554   16.317649    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017048    6.676925   16.306868    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304003    1.484878   14.207692    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590045    3.706577   14.206449    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165212    4.446614   16.316526    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591610    2.223531   16.324370    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165631    5.931876   14.205477    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448310    8.159759   14.204063    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.731538    8.904840   16.309266    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448110    6.676719   16.316299    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166202    8.906316   16.315688    ( 0.0000,  0.0000,  0.0000)
  48 H      0.191374    1.381328   20.207362    ( 0.0000,  0.0000,  0.0000)
  49 H      7.189137    2.232519   19.043462    ( 0.0000,  0.0000,  0.0000)
  50 H      5.894086    2.096953   20.690586    ( 0.0000,  0.0000,  0.0000)
  51 H      2.905369    4.338999   20.179242    ( 0.0000,  0.0000,  0.0000)
  52 H      3.984569    4.254232   19.008541    ( 0.0000,  0.0000,  0.0000)
  53 H      0.634116    3.628842   20.302720    ( 0.0000,  0.0000,  0.0000)
  54 H      1.155331    4.533894   19.158744    ( 0.0000,  0.0000,  0.0000)
  55 H      4.414590    1.260505   20.616157    ( 0.0000,  0.0000,  0.0000)
  56 H      4.460894    2.956065   20.645603    ( 0.0000,  0.0000,  0.0000)
  57 H      0.565426    6.022300   20.721946    ( 0.0000,  0.0000,  0.0000)
  58 H      6.880234    6.817776   20.953903    ( 0.0000,  0.0000,  0.0000)
  59 H      2.702898    8.927156   20.185388    ( 0.0000,  0.0000,  0.0000)
  60 H      3.799222    8.919730   19.017850    ( 0.0000,  0.0000,  0.0000)
  61 H      0.672117    8.029370   20.508660    ( 0.0000,  0.0000,  0.0000)
  62 H      1.038941    8.881159   19.143698    ( 0.0000,  0.0000,  0.0000)
  63 H      4.712794    5.849513   20.570157    ( 0.0000,  0.0000,  0.0000)
  64 H      4.605242    7.430014   20.578106    ( 0.0000,  0.0000,  0.0000)
  65 O      7.298161    2.222796   20.035968    ( 0.0000,  0.0000,  0.0000)
  66 O      3.910534    4.281496   20.007703    ( 0.0000,  0.0000,  0.0000)
  67 O      1.106391    8.944486   20.129361    ( 0.0000,  0.0000,  0.0000)
  68 O      4.910835    2.087997   21.065644    ( 0.0000,  0.0000,  0.0000)
  69 O      0.165686    6.906842   21.071882    ( 0.0000,  0.0000,  0.0000)
  70 O      3.733183    8.950812   20.014227    ( 0.0000,  0.0000,  0.0000)
  71 O      1.202573    4.441601   20.153515    ( 0.0000,  0.0000,  0.0000)
  72 O      5.168676    6.698234   20.867451    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:18:20  -2.42   +inf  -267.072764    4             
iter:   2  00:18:38  -2.88  -2.35  -266.942860    4             
iter:   3  00:18:56  -3.67  -2.46  -266.726842    3             
iter:   4  00:19:14  -3.95  -2.84  -266.708326    4             
iter:   5  00:19:31  -4.06  -3.01  -266.697835    3             
iter:   6  00:19:49  -4.50  -3.04  -266.693491    3             
iter:   7  00:20:07  -4.12  -3.34  -266.697254    3             
iter:   8  00:20:24  -5.64  -3.29  -266.693372    3             
iter:   9  00:20:42  -4.75  -3.44  -266.690789    3             
iter:  10  00:21:00  -5.80  -3.82  -266.690772    2             
iter:  11  00:21:18  -5.61  -4.06  -266.690930    2             
iter:  12  00:21:35  -6.38  -3.99  -266.690712    3             
iter:  13  00:21:53  -6.48  -4.22  -266.690768    3             
iter:  14  00:22:11  -6.48  -4.36  -266.690694    2             
iter:  15  00:22:28  -7.45  -4.67  -266.690698    2             

Converged after 15 iterations.

Dipole moment: (21.547626, -8.253316, 0.259451) |e|*Ang

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

Kinetic:       -620.904906
Potential:     +465.578150
External:        +0.000000
XC:            -122.026331
Entropy (-ST):   -0.555658
Local:          +10.940218
--------------------------
Free energy:   -266.968527
Extrapolated:  -266.690698

Fermi level: -2.11348

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.36284    0.23092
  0   295     -2.32511    0.22312
  0   296     -2.30245    0.21718
  0   297     -2.14895    0.14694

  1   294     -2.41080    0.23784
  1   295     -2.38945    0.23511
  1   296     -2.35111    0.22875
  1   297     -2.26450    0.20477


No gap

Forces in eV/Ang:
  0 Cu    0.00035   -0.00217    0.04100
  1 Cu    0.00341    0.00106    0.04064
  2 Cu    0.00042   -0.00077    0.04104
  3 Cu   -0.00055    0.00176    0.04485
  4 Cu    0.00260    0.00010    0.00785
  5 Cu    0.00345    0.00393    0.01836
  6 Cu    0.00062    0.00105    0.01198
  7 Cu   -0.00166    0.00201    0.02400
  8 Cu    0.00125   -0.00101   -0.00594
  9 Cu   -0.00103    0.00020   -0.00340
 10 Cu   -0.00155   -0.00092   -0.00247
 11 Cu    0.00149   -0.00035   -0.00483
 12 Cu    0.00007    0.00111    0.01153
 13 Cu    0.00303    0.00341   -0.00976
 14 Cu    0.00413    0.00426    0.00500
 15 Cu    0.00006    0.00257   -0.01391
 16 Cu    0.00040   -0.00031    0.04346
 17 Cu    0.00192    0.00340    0.03738
 18 Cu    0.00049    0.00312    0.04190
 19 Cu   -0.00215    0.00341    0.04327
 20 Cu    0.00175   -0.00197    0.02273
 21 Cu    0.00409    0.00334    0.02192
 22 Cu   -0.00248    0.00515    0.01886
 23 Cu    0.00022    0.00105   -0.00703
 24 Cu    0.00153   -0.00449   -0.00770
 25 Cu    0.00116    0.00081   -0.00763
 26 Cu   -0.00027   -0.00413   -0.00715
 27 Cu    0.00032   -0.00412    0.01024
 28 Cu   -0.00119   -0.00801    0.00076
 29 Cu   -0.00087   -0.00551    0.01345
 30 Cu    0.00064    0.00127    0.04446
 31 Cu   -0.00134    0.00033    0.04285
 32 Cu    0.00094    0.00154    0.02508
 33 Cu   -0.00183   -0.00004    0.00375
 34 Cu    0.00116   -0.00408   -0.00460
 35 Cu    0.00029    0.00075   -0.00769
 36 Cu   -0.00157    0.00165    0.00820
 37 Cu   -0.00225    0.00512   -0.00112
 38 Cu    0.00057    0.00212    0.04020
 39 Cu    0.00149    0.00300    0.04496
 40 Cu   -0.00506    0.00168    0.01505
 41 Cu    0.00574    0.00451    0.01687
 42 Cu    0.00061   -0.00066    0.01399
 43 Cu   -0.00100    0.00159   -0.00427
 44 Cu   -0.00008   -0.00280   -0.00587
 45 Cu    0.00501   -0.00790   -0.00753
 46 Cu    0.00171   -0.00621    0.00411
 47 Cu   -0.00264   -0.00880   -0.00513
 48 H    -0.27972    0.19862   -0.15969
 49 H    -0.03608   -0.01493   -0.14212
 50 H    -0.03398   -0.00693   -0.03584
 51 H     0.07618   -0.08186   -0.08086
 52 H     0.00881   -0.01485    0.05379
 53 H    -0.19418   -0.24563    0.02512
 54 H    -0.07094    0.06522    0.01739
 55 H    -0.00728   -0.09142   -0.02228
 56 H     0.19256   -0.19070    0.12154
 57 H    -0.50016    0.86572    0.40633
 58 H    -0.36502   -0.05369   -0.02624
 59 H     0.26255    0.06950   -0.10377
 60 H     0.07743    0.06720    0.00949
 61 H    -0.11176   -0.24817    0.10042
 62 H    -0.06577   -0.16824   -0.28870
 63 H     0.23615    0.51984    0.09650
 64 H    -0.70817    0.90351   -0.42968
 65 O     0.24942   -0.28025    0.16561
 66 O    -0.09839   -0.06285   -0.01158
 67 O     0.17851    0.50812   -0.04352
 68 O    -0.15787    0.37798   -0.32284
 69 O     0.68228   -1.17278   -0.34245
 70 O    -0.11023    0.00654   -0.01333
 71 O     0.21118    0.46856   -0.22576
 72 O     0.58212   -1.50456    0.22198

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165285    1.484505   14.204432    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448140    3.704813   14.202566    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734059    1.485523   14.206417    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019738    3.706759   14.204936    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304789    4.443228   16.316360    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.019943    2.225307   16.328107    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731247    4.446918   16.310084    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449114    2.225035   16.329062    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732767    5.933815   14.203603    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020698    8.162123   14.206103    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304649    5.932203   14.208865    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589625    8.162135   14.205774    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593593    6.676164   16.304681    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306000    8.909468   16.316001    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016734    6.677223   16.305619    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304080    1.484744   14.204989    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590113    3.706910   14.204200    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165397    4.446649   16.315695    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591511    2.223734   16.323323    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165593    5.932400   14.203950    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448229    8.159885   14.202245    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.731145    8.905411   16.308581    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447861    6.676956   16.315282    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166260    8.906916   16.314818    ( 0.0000,  0.0000,  0.0000)
  48 H      0.175897    1.371457   20.215055    ( 0.0000,  0.0000,  0.0000)
  49 H      7.190036    2.217995   19.058618    ( 0.0000,  0.0000,  0.0000)
  50 H      5.889586    2.096308   20.677356    ( 0.0000,  0.0000,  0.0000)
  51 H      2.906537    4.319666   20.191225    ( 0.0000,  0.0000,  0.0000)
  52 H      3.978089    4.244850   19.022954    ( 0.0000,  0.0000,  0.0000)
  53 H      0.640786    3.626554   20.312933    ( 0.0000,  0.0000,  0.0000)
  54 H      1.164294    4.523524   19.166979    ( 0.0000,  0.0000,  0.0000)
  55 H      4.405421    1.242606   20.613815    ( 0.0000,  0.0000,  0.0000)
  56 H      4.467644    2.965386   20.639493    ( 0.0000,  0.0000,  0.0000)
  57 H      0.558850    6.041427   20.721763    ( 0.0000,  0.0000,  0.0000)
  58 H      6.880449    6.821454   20.943501    ( 0.0000,  0.0000,  0.0000)
  59 H      2.701345    8.944954   20.197822    ( 0.0000,  0.0000,  0.0000)
  60 H      3.787761    8.924672   19.031491    ( 0.0000,  0.0000,  0.0000)
  61 H      0.678509    8.030670   20.514651    ( 0.0000,  0.0000,  0.0000)
  62 H      1.049647    8.899280   19.146402    ( 0.0000,  0.0000,  0.0000)
  63 H      4.711556    5.863170   20.583467    ( 0.0000,  0.0000,  0.0000)
  64 H      4.600183    7.430519   20.584904    ( 0.0000,  0.0000,  0.0000)
  65 O      7.306518    2.222361   20.050071    ( 0.0000,  0.0000,  0.0000)
  66 O      3.912474    4.288679   20.019271    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096664    8.960932   20.135167    ( 0.0000,  0.0000,  0.0000)
  68 O      4.903572    2.089034   21.047056    ( 0.0000,  0.0000,  0.0000)
  69 O      0.169584    6.905573   21.073843    ( 0.0000,  0.0000,  0.0000)
  70 O      3.728236    8.932466   20.027353    ( 0.0000,  0.0000,  0.0000)
  71 O      1.212961    4.444859   20.158609    ( 0.0000,  0.0000,  0.0000)
  72 O      5.183267    6.692370   20.872082    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:22:59  -2.98   +inf  -266.798290    3             
iter:   2  00:23:17  -3.60  -2.69  -266.773785    3             
iter:   3  00:23:35  -4.38  -2.80  -266.732921    3             
iter:   4  00:23:52  -4.46  -3.13  -266.728248    3             
iter:   5  00:24:10  -4.65  -3.28  -266.725188    3             
iter:   6  00:24:28  -5.11  -3.44  -266.724636    3             
iter:   7  00:24:45  -4.90  -3.68  -266.724226    3             
iter:   8  00:25:03  -6.27  -3.71  -266.723879    2             
iter:   9  00:25:21  -5.34  -3.85  -266.724152    3             
iter:  10  00:25:38  -6.32  -4.05  -266.723906    2             
iter:  11  00:25:56  -6.51  -4.29  -266.723839    2             
iter:  12  00:26:14  -6.62  -4.34  -266.723951    2             
iter:  13  00:26:31  -6.81  -4.35  -266.723839    2             
iter:  14  00:26:49  -7.30  -4.73  -266.723833    2             
iter:  15  00:27:07  -7.59  -4.96  -266.723851    2             

Converged after 15 iterations.

Dipole moment: (21.699901, -9.125962, 0.267539) |e|*Ang

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

Kinetic:       -619.741530
Potential:     +464.637326
External:        +0.000000
XC:            -122.294569
Entropy (-ST):   -0.555620
Local:          +10.952732
--------------------------
Free energy:   -267.001661
Extrapolated:  -266.723851

Fermi level: -2.10623

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.35544    0.23090
  0   295     -2.31764    0.22307
  0   296     -2.29579    0.21735
  0   297     -2.14179    0.14699

  1   294     -2.40357    0.23784
  1   295     -2.38278    0.23520
  1   296     -2.34395    0.22877
  1   297     -2.25752    0.20487


No gap

Forces in eV/Ang:
  0 Cu    0.00052   -0.00294    0.04130
  1 Cu    0.00336    0.00164    0.04085
  2 Cu    0.00044   -0.00159    0.04094
  3 Cu   -0.00030    0.00221    0.04489
  4 Cu    0.00317    0.00178    0.00035
  5 Cu    0.00380    0.00278    0.00954
  6 Cu    0.00020    0.00284    0.00463
  7 Cu   -0.00177    0.00046    0.01634
  8 Cu    0.00059   -0.00202    0.00800
  9 Cu    0.00011   -0.00002    0.00613
 10 Cu    0.00030   -0.00101    0.00815
 11 Cu    0.00112   -0.00091    0.00409
 12 Cu   -0.00013    0.00562    0.00600
 13 Cu    0.00225   -0.00093   -0.00670
 14 Cu    0.00542    0.00497   -0.00103
 15 Cu   -0.00001   -0.00117   -0.00663
 16 Cu    0.00021    0.00052    0.04417
 17 Cu    0.00161    0.00281    0.03822
 18 Cu    0.00085    0.00380    0.04256
 19 Cu   -0.00198    0.00286    0.04407
 20 Cu    0.00105   -0.00338    0.01814
 21 Cu    0.00442    0.00488    0.01762
 22 Cu   -0.00333    0.00662    0.01408
 23 Cu    0.00150   -0.00025   -0.00031
 24 Cu    0.00061   -0.00334   -0.00086
 25 Cu    0.00013   -0.00055   -0.00460
 26 Cu   -0.00012   -0.00292    0.00170
 27 Cu   -0.00468   -0.00149    0.00823
 28 Cu   -0.00173   -0.01086    0.00242
 29 Cu    0.00230   -0.00260    0.01005
 30 Cu    0.00043    0.00038    0.04468
 31 Cu   -0.00148    0.00091    0.04282
 32 Cu    0.00055    0.00020    0.01636
 33 Cu   -0.00201    0.00181   -0.00474
 34 Cu    0.00018   -0.00181    0.00852
 35 Cu   -0.00068    0.00010    0.00339
 36 Cu   -0.00263    0.00251    0.00006
 37 Cu   -0.00150    0.00036   -0.00352
 38 Cu    0.00038    0.00287    0.04049
 39 Cu    0.00163    0.00258    0.04566
 40 Cu   -0.00526    0.00050    0.00869
 41 Cu    0.00651    0.00332    0.01141
 42 Cu    0.00102    0.00075    0.00836
 43 Cu   -0.00118    0.00007    0.00176
 44 Cu    0.00071   -0.00180    0.00413
 45 Cu    0.00603   -0.00791   -0.00276
 46 Cu    0.00344   -0.00255    0.00038
 47 Cu   -0.00271   -0.00799   -0.00252
 48 H    -0.09095    0.05919   -0.05277
 49 H    -0.03894    0.04933   -0.16015
 50 H    -0.04710   -0.02472    0.01452
 51 H     0.02907   -0.01388   -0.05214
 52 H     0.04587    0.01168   -0.05359
 53 H    -0.03471   -0.02404   -0.00325
 54 H    -0.06284    0.10581   -0.14631
 55 H     0.05341    0.13270   -0.00389
 56 H     0.05807   -0.16929    0.04775
 57 H    -0.19155    0.27530    0.18848
 58 H    -0.22850   -0.03500    0.01856
 59 H     0.14102   -0.00454   -0.05595
 60 H     0.10347    0.03519   -0.07862
 61 H    -0.09982   -0.14242    0.02473
 62 H    -0.08832   -0.18977   -0.20995
 63 H     0.11493    0.05332   -0.01771
 64 H    -0.23555    0.42587   -0.18243
 65 O     0.03084   -0.10564    0.04208
 66 O    -0.08462   -0.08492    0.01591
 67 O     0.21778    0.29009   -0.02650
 68 O    -0.06385    0.11120   -0.20238
 69 O     0.25921   -0.54163   -0.15686
 70 O    -0.04587    0.09955    0.00038
 71 O     0.02733    0.15138   -0.02312
 72 O     0.21451   -0.53304    0.06141

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165546    1.483608   14.213336    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448408    3.703724   14.209596    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734736    1.485502   14.214502    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019963    3.705514   14.211158    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304886    4.444652   16.321385    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.020456    2.224506   16.333146    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732843    4.447860   16.311194    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449332    2.224341   16.333983    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733295    5.932593   14.207497    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020989    8.161610   14.209425    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304542    5.930700   14.211007    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589670    8.161781   14.210629    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591802    6.675384   16.308313    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305652    8.905627   16.320667    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017903    6.676105   16.310083    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303890    1.484937   14.213472    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589851    3.706024   14.210882    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164574    4.446918   16.317919    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591620    2.223241   16.325587    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165556    5.930965   14.208420    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448535    8.159357   14.207800    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.732916    8.902914   16.310134    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448933    6.676019   16.317952    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165784    8.904305   16.316783    ( 0.0000,  0.0000,  0.0000)
  48 H      0.208469    1.404744   20.190207    ( 0.0000,  0.0000,  0.0000)
  49 H      7.183022    2.264074   19.006455    ( 0.0000,  0.0000,  0.0000)
  50 H      5.899380    2.094218   20.713298    ( 0.0000,  0.0000,  0.0000)
  51 H      2.907270    4.370781   20.154003    ( 0.0000,  0.0000,  0.0000)
  52 H      4.001395    4.271497   18.983767    ( 0.0000,  0.0000,  0.0000)
  53 H      0.616473    3.626271   20.287040    ( 0.0000,  0.0000,  0.0000)
  54 H      1.134589    4.563440   19.141583    ( 0.0000,  0.0000,  0.0000)
  55 H      4.435300    1.307154   20.617320    ( 0.0000,  0.0000,  0.0000)
  56 H      4.452345    2.922722   20.658381    ( 0.0000,  0.0000,  0.0000)
  57 H      0.558586    6.013288   20.741242    ( 0.0000,  0.0000,  0.0000)
  58 H      6.859453    6.808260   20.974904    ( 0.0000,  0.0000,  0.0000)
  59 H      2.719849    8.895465   20.159382    ( 0.0000,  0.0000,  0.0000)
  60 H      3.831047    8.915331   18.991727    ( 0.0000,  0.0000,  0.0000)
  61 H      0.649795    8.012738   20.500717    ( 0.0000,  0.0000,  0.0000)
  62 H      1.010508    8.828979   19.122293    ( 0.0000,  0.0000,  0.0000)
  63 H      4.727191    5.826675   20.544407    ( 0.0000,  0.0000,  0.0000)
  64 H      4.596537    7.468499   20.549914    ( 0.0000,  0.0000,  0.0000)
  65 O      7.284203    2.210806   20.007933    ( 0.0000,  0.0000,  0.0000)
  66 O      3.895985    4.257856   19.982778    ( 0.0000,  0.0000,  0.0000)
  67 O      1.148326    8.946530   20.109988    ( 0.0000,  0.0000,  0.0000)
  68 O      4.917631    2.096664   21.080259    ( 0.0000,  0.0000,  0.0000)
  69 O      0.178793    6.854658   21.050721    ( 0.0000,  0.0000,  0.0000)
  70 O      3.737507    8.995652   19.984788    ( 0.0000,  0.0000,  0.0000)
  71 O      1.190296    4.456980   20.125683    ( 0.0000,  0.0000,  0.0000)
  72 O      5.160486    6.662701   20.863342    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:27:38  -1.95   +inf  -267.893234    4             
iter:   2  00:27:55  -2.36  -2.10  -267.491348    4             
iter:   3  00:28:13  -3.15  -2.20  -266.736858    3             
iter:   4  00:28:31  -3.51  -2.61  -266.672201    4             
iter:   5  00:28:48  -3.62  -2.81  -266.643857    3             
iter:   6  00:29:06  -3.95  -2.78  -266.628203    3             
iter:   7  00:29:24  -3.55  -3.04  -266.642266    3             
iter:   8  00:29:41  -5.12  -3.00  -266.628880    3             
iter:   9  00:29:59  -4.35  -3.12  -266.617603    3             
iter:  10  00:30:17  -5.46  -3.61  -266.617343    3             
iter:  11  00:30:35  -5.76  -3.77  -266.617638    3             
iter:  12  00:30:52  -5.09  -3.69  -266.617828    3             
iter:  13  00:31:10  -5.46  -3.65  -266.617345    3             
iter:  14  00:31:28  -6.06  -4.06  -266.617302    2             
iter:  15  00:31:45  -6.40  -4.17  -266.617156    2             
iter:  16  00:32:03  -7.46  -4.44  -266.617150    2             

Converged after 16 iterations.

Dipole moment: (20.994544, -9.198660, 0.296053) |e|*Ang

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

Kinetic:       -622.966119
Potential:     +467.229902
External:        +0.000000
XC:            -121.546871
Entropy (-ST):   -0.555710
Local:          +10.943793
--------------------------
Free energy:   -266.895005
Extrapolated:  -266.617150

Fermi level: -2.08872

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.33744    0.23081
  0   295     -2.30128    0.22334
  0   296     -2.27643    0.21682
  0   297     -2.12414    0.14691

  1   294     -2.38582    0.23781
  1   295     -2.36384    0.23499
  1   296     -2.32583    0.22865
  1   297     -2.23944    0.20466


No gap

Forces in eV/Ang:
  0 Cu    0.00026   -0.00232    0.03912
  1 Cu    0.00377    0.00192    0.04003
  2 Cu    0.00056   -0.00077    0.04086
  3 Cu   -0.00059    0.00251    0.04412
  4 Cu    0.00185   -0.00006    0.02274
  5 Cu    0.00339    0.00609    0.03469
  6 Cu    0.00084    0.00046    0.02628
  7 Cu   -0.00158    0.00516    0.03754
  8 Cu    0.00107   -0.00008   -0.03510
  9 Cu   -0.00260    0.00125   -0.02881
 10 Cu   -0.00328   -0.00269   -0.02847
 11 Cu    0.00336    0.00167   -0.02873
 12 Cu    0.00065   -0.00748    0.01370
 13 Cu    0.00769   -0.00041   -0.00434
 14 Cu    0.00114    0.00275    0.00500
 15 Cu   -0.00009   -0.00217   -0.02206
 16 Cu    0.00014   -0.00035    0.04221
 17 Cu    0.00206    0.00254    0.03495
 18 Cu    0.00052    0.00366    0.04050
 19 Cu   -0.00257    0.00232    0.04143
 20 Cu    0.00267   -0.00218    0.02855
 21 Cu    0.00306    0.00018    0.02884
 22 Cu   -0.00110    0.00231    0.02642
 23 Cu   -0.00068    0.00536   -0.02163
 24 Cu    0.00363   -0.00707   -0.01731
 25 Cu    0.00157    0.00424   -0.01134
 26 Cu   -0.00244   -0.00549   -0.02153
 27 Cu    0.00975    0.00095    0.01217
 28 Cu    0.00195    0.00088    0.00246
 29 Cu   -0.00521   -0.00033    0.00926
 30 Cu    0.00053    0.00158    0.04321
 31 Cu   -0.00168    0.00106    0.04231
 32 Cu    0.00129    0.00428    0.04079
 33 Cu   -0.00118   -0.00076    0.02077
 34 Cu    0.00259   -0.01020   -0.03418
 35 Cu    0.00050    0.00200   -0.03416
 36 Cu   -0.00010    0.00145    0.00490
 37 Cu   -0.00670    0.00024    0.00617
 38 Cu    0.00083    0.00242    0.04023
 39 Cu    0.00174    0.00185    0.04354
 40 Cu   -0.00436    0.00091    0.02580
 41 Cu    0.00444    0.00373    0.02554
 42 Cu    0.00042   -0.00340    0.02449
 43 Cu   -0.00055    0.00562   -0.01915
 44 Cu   -0.00027   -0.00447   -0.02534
 45 Cu    0.00277   -0.00685   -0.00762
 46 Cu   -0.00317   -0.00275    0.00628
 47 Cu   -0.00428   -0.00881   -0.00466
 48 H    -0.21678    0.01115   -0.34923
 49 H     0.04906   -0.18028    0.21839
 50 H     0.10784    0.11607   -0.20743
 51 H    -0.26754   -0.13825   -0.13329
 52 H    -0.11987   -0.06512    0.18363
 53 H     0.23445    0.36638   -0.19695
 54 H    -0.12044    0.03414   -0.30241
 55 H    -0.31759   -0.77964   -0.21820
 56 H     0.08551    0.51670   -0.10758
 57 H     0.25176   -1.05795   -0.45454
 58 H     0.49198   -0.28571   -0.05923
 59 H    -0.03336    0.20931   -0.18117
 60 H    -0.01655    0.11781    0.10047
 61 H     0.50855    0.29682    0.01738
 62 H     0.14231    0.08627    0.19899
 63 H    -0.14008    0.13566   -0.12771
 64 H     0.59172   -1.13005    0.25722
 65 O     0.18277    0.02273    0.10246
 66 O     0.37016    0.01297   -0.01120
 67 O    -0.80736   -0.63462   -0.27427
 68 O     0.15563    0.29247    0.18363
 69 O    -1.15846    1.35038    0.52021
 70 O     0.43260   -0.26608    0.03839
 71 O    -0.19145   -0.32054    0.29163
 72 O    -0.32345    1.09441   -0.22285

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165363    1.484236   14.207107    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448221    3.704486   14.204678    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734263    1.485517   14.208846    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019805    3.706385   14.206805    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304818    4.443656   16.317869    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.020097    2.225067   16.329621    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731727    4.447201   16.310418    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449180    2.224827   16.330540    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732926    5.933448   14.204773    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020785    8.161969   14.207101    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304617    5.931751   14.209509    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589638    8.162029   14.207232    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593055    6.675929   16.305772    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305896    8.908314   16.317403    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017085    6.676887   16.306960    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304023    1.484802   14.207537    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590034    3.706644   14.206207    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165150    4.446730   16.316363    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591544    2.223586   16.324003    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165582    5.931969   14.205293    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448321    8.159726   14.203914    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.731677    8.904661   16.309047    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448183    6.676674   16.316084    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166117    8.906131   16.315408    ( 0.0000,  0.0000,  0.0000)
  48 H      0.185682    1.381456   20.207591    ( 0.0000,  0.0000,  0.0000)
  49 H      7.187929    2.231837   19.042948    ( 0.0000,  0.0000,  0.0000)
  50 H      5.892528    2.095681   20.688153    ( 0.0000,  0.0000,  0.0000)
  51 H      2.906757    4.335021   20.180043    ( 0.0000,  0.0000,  0.0000)
  52 H      3.985090    4.252855   19.011182    ( 0.0000,  0.0000,  0.0000)
  53 H      0.633483    3.626469   20.305155    ( 0.0000,  0.0000,  0.0000)
  54 H      1.155370    4.535515   19.159350    ( 0.0000,  0.0000,  0.0000)
  55 H      4.414396    1.261997   20.614868    ( 0.0000,  0.0000,  0.0000)
  56 H      4.463048    2.952570   20.645167    ( 0.0000,  0.0000,  0.0000)
  57 H      0.558770    6.032974   20.727615    ( 0.0000,  0.0000,  0.0000)
  58 H      6.874142    6.817491   20.952935    ( 0.0000,  0.0000,  0.0000)
  59 H      2.706903    8.930088   20.186275    ( 0.0000,  0.0000,  0.0000)
  60 H      3.800764    8.921866   19.019546    ( 0.0000,  0.0000,  0.0000)
  61 H      0.669883    8.025283   20.510465    ( 0.0000,  0.0000,  0.0000)
  62 H      1.037890    8.878161   19.139159    ( 0.0000,  0.0000,  0.0000)
  63 H      4.716252    5.852207   20.571734    ( 0.0000,  0.0000,  0.0000)
  64 H      4.599088    7.441928   20.574393    ( 0.0000,  0.0000,  0.0000)
  65 O      7.299815    2.218889   20.037413    ( 0.0000,  0.0000,  0.0000)
  66 O      3.907521    4.279420   20.008308    ( 0.0000,  0.0000,  0.0000)
  67 O      1.112183    8.956606   20.127603    ( 0.0000,  0.0000,  0.0000)
  68 O      4.907795    2.091326   21.057030    ( 0.0000,  0.0000,  0.0000)
  69 O      0.172350    6.890278   21.066897    ( 0.0000,  0.0000,  0.0000)
  70 O      3.731021    8.951447   20.014566    ( 0.0000,  0.0000,  0.0000)
  71 O      1.206152    4.448501   20.148718    ( 0.0000,  0.0000,  0.0000)
  72 O      5.176423    6.683457   20.869456    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:32:34  -2.29   +inf  -267.052387    4             
iter:   2  00:32:52  -3.00  -2.39  -266.946588    4             
iter:   3  00:33:09  -3.77  -2.50  -266.798580    3             
iter:   4  00:33:27  -3.74  -2.81  -266.772067    4             
iter:   5  00:33:45  -4.05  -2.95  -266.754170    3             
iter:   6  00:34:02  -4.35  -3.14  -266.752442    3             
iter:   7  00:34:20  -4.41  -3.32  -266.750604    3             
iter:   8  00:34:38  -5.83  -3.43  -266.749693    2             
iter:   9  00:34:56  -4.83  -3.53  -266.750249    3             
iter:  10  00:35:13  -5.69  -3.66  -266.749269    3             
iter:  11  00:35:31  -5.81  -3.97  -266.749730    2             
iter:  12  00:35:49  -5.85  -3.80  -266.749180    3             
iter:  13  00:36:06  -6.69  -4.27  -266.749267    2             
iter:  14  00:36:24  -6.44  -4.14  -266.749164    2             
iter:  15  00:36:42  -7.53  -4.44  -266.749181    2             

Converged after 15 iterations.

Dipole moment: (21.473903, -9.254518, 0.276266) |e|*Ang

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

Kinetic:       -620.768628
Potential:     +465.450975
External:        +0.000000
XC:            -122.114152
Entropy (-ST):   -0.555637
Local:          +10.960443
--------------------------
Free energy:   -267.027000
Extrapolated:  -266.749181

Fermi level: -2.10097

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.35001    0.23087
  0   295     -2.31280    0.22317
  0   296     -2.29000    0.21720
  0   297     -2.13647    0.14695

  1   294     -2.39826    0.23783
  1   295     -2.37708    0.23513
  1   296     -2.33853    0.22874
  1   297     -2.25202    0.20478


No gap

Forces in eV/Ang:
  0 Cu    0.00092   -0.00440    0.04012
  1 Cu    0.00351    0.00170    0.03971
  2 Cu    0.00038   -0.00307    0.03975
  3 Cu   -0.00002    0.00226    0.04348
  4 Cu    0.00353    0.00304    0.00801
  5 Cu    0.00440    0.00219    0.01727
  6 Cu   -0.00032    0.00409    0.01192
  7 Cu   -0.00166    0.00017    0.02314
  8 Cu    0.00147   -0.00047   -0.00560
  9 Cu    0.00082    0.00240   -0.00221
 10 Cu    0.00012   -0.00061   -0.00132
 11 Cu    0.00141    0.00211   -0.00352
 12 Cu   -0.00171    0.00175    0.00755
 13 Cu    0.00176    0.00520   -0.00879
 14 Cu    0.00523    0.00312    0.00133
 15 Cu    0.00295    0.00435   -0.01111
 16 Cu   -0.00006    0.00206    0.04383
 17 Cu    0.00118    0.00266    0.03742
 18 Cu    0.00122    0.00541    0.04210
 19 Cu   -0.00189    0.00277    0.04379
 20 Cu    0.00072   -0.00497    0.02162
 21 Cu    0.00431    0.00521    0.02209
 22 Cu   -0.00372    0.00697    0.01860
 23 Cu    0.00217    0.00028   -0.00666
 24 Cu    0.00124   -0.00654   -0.00725
 25 Cu   -0.00056   -0.00012   -0.00713
 26 Cu   -0.00188   -0.00629   -0.00785
 27 Cu   -0.00172   -0.00723    0.00725
 28 Cu   -0.00340   -0.00735    0.00177
 29 Cu   -0.00027   -0.00754    0.01023
 30 Cu    0.00009   -0.00104    0.04353
 31 Cu   -0.00194    0.00097    0.04153
 32 Cu   -0.00000   -0.00026    0.02375
 33 Cu   -0.00182    0.00279    0.00346
 34 Cu   -0.00074   -0.00331   -0.00428
 35 Cu   -0.00148    0.00325   -0.00639
 36 Cu   -0.00110    0.00176    0.00049
 37 Cu   -0.00401    0.00648    0.00114
 38 Cu    0.00030    0.00440    0.04012
 39 Cu    0.00195    0.00243    0.04508
 40 Cu   -0.00522   -0.00115    0.01387
 41 Cu    0.00693    0.00162    0.01614
 42 Cu    0.00162    0.00106    0.01396
 43 Cu   -0.00117    0.00066   -0.00422
 44 Cu    0.00177   -0.00444   -0.00610
 45 Cu    0.00612   -0.00669   -0.00576
 46 Cu    0.00315   -0.00809    0.00058
 47 Cu   -0.00153   -0.00809   -0.00185
 48 H    -0.12523    0.03350   -0.14142
 49 H    -0.01225   -0.02317   -0.05181
 50 H     0.00096    0.01519   -0.05394
 51 H    -0.07737   -0.06026   -0.07613
 52 H    -0.00630   -0.01262    0.00437
 53 H     0.05106    0.09482   -0.06133
 54 H    -0.07779    0.08008   -0.19462
 55 H    -0.05152   -0.11801   -0.05370
 56 H     0.07124    0.02594    0.00144
 57 H    -0.07568   -0.08745   -0.00478
 58 H    -0.01363   -0.10388    0.00026
 59 H     0.05669    0.06536   -0.09087
 60 H     0.06227    0.05847   -0.04417
 61 H     0.07582    0.00752    0.01826
 62 H    -0.03246   -0.11072   -0.12404
 63 H     0.02713    0.07930   -0.05115
 64 H     0.05233   -0.07532   -0.03953
 65 O     0.08139   -0.05980    0.06161
 66 O     0.06564   -0.04012    0.01819
 67 O    -0.09190   -0.00570   -0.04850
 68 O    -0.00449    0.15227   -0.10053
 69 O    -0.14395    0.00763    0.03251
 70 O     0.13958   -0.06326    0.03132
 71 O    -0.04179    0.00150    0.08392
 72 O     0.01692    0.00254   -0.03580

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165545    1.484022   14.208094    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448353    3.704587   14.205679    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734388    1.485437   14.210086    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019980    3.706407   14.207510    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304667    4.444208   16.319340    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.020355    2.225447   16.329314    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732560    4.447763   16.310649    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449499    2.225148   16.329985    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733242    5.933283   14.204752    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020941    8.161212   14.206881    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304542    5.931511   14.209061    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589465    8.161324   14.207252    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592518    6.675086   16.307094    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305481    8.906798   16.318226    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017292    6.675940   16.308716    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303921    1.484501   14.208576    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589840    3.706845   14.206709    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164873    4.447031   16.316708    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591152    2.224171   16.324253    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165441    5.931818   14.205619    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448556    8.159198   14.204271    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.732633    8.903496   16.308668    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448704    6.675707   16.316452    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165852    8.904796   16.315402    ( 0.0000,  0.0000,  0.0000)
  48 H      0.178239    1.388818   20.191058    ( 0.0000,  0.0000,  0.0000)
  49 H      7.184976    2.237508   19.031956    ( 0.0000,  0.0000,  0.0000)
  50 H      5.894721    2.095791   20.687484    ( 0.0000,  0.0000,  0.0000)
  51 H      2.897762    4.336279   20.167744    ( 0.0000,  0.0000,  0.0000)
  52 H      3.988784    4.255436   19.008462    ( 0.0000,  0.0000,  0.0000)
  53 H      0.631581    3.630889   20.297455    ( 0.0000,  0.0000,  0.0000)
  54 H      1.143671    4.550445   19.142822    ( 0.0000,  0.0000,  0.0000)
  55 H      4.413959    1.262765   20.608806    ( 0.0000,  0.0000,  0.0000)
  56 H      4.466526    2.947061   20.647045    ( 0.0000,  0.0000,  0.0000)
  57 H      0.551008    6.019061   20.731108    ( 0.0000,  0.0000,  0.0000)
  58 H      6.866866    6.805184   20.957989    ( 0.0000,  0.0000,  0.0000)
  59 H      2.714096    8.929094   20.172476    ( 0.0000,  0.0000,  0.0000)
  60 H      3.814814    8.926870   19.011859    ( 0.0000,  0.0000,  0.0000)
  61 H      0.671922    8.023481   20.510167    ( 0.0000,  0.0000,  0.0000)
  62 H      1.027858    8.854932   19.125225    ( 0.0000,  0.0000,  0.0000)
  63 H      4.721372    5.850211   20.559970    ( 0.0000,  0.0000,  0.0000)
  64 H      4.605941    7.440962   20.565532    ( 0.0000,  0.0000,  0.0000)
  65 O      7.301785    2.210775   20.032856    ( 0.0000,  0.0000,  0.0000)
  66 O      3.911870    4.268693   20.001059    ( 0.0000,  0.0000,  0.0000)
  67 O      1.113550    8.954999   20.114941    ( 0.0000,  0.0000,  0.0000)
  68 O      4.909474    2.107643   21.051876    ( 0.0000,  0.0000,  0.0000)
  69 O      0.160583    6.881384   21.064680    ( 0.0000,  0.0000,  0.0000)
  70 O      3.748253    8.957107   20.007449    ( 0.0000,  0.0000,  0.0000)
  71 O      1.202250    4.457389   20.141151    ( 0.0000,  0.0000,  0.0000)
  72 O      5.174236    6.682590   20.863952    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:37:13  -3.20   +inf  -266.786524    4             
iter:   2  00:37:30  -4.05  -2.89  -266.776470    3             
iter:   3  00:37:48  -4.74  -2.98  -266.765619    3             
iter:   4  00:38:06  -4.25  -3.17  -266.758674    3             
iter:   5  00:38:23  -4.78  -3.31  -266.755750    3             
iter:   6  00:38:41  -5.12  -3.49  -266.755325    2             
iter:   7  00:38:59  -5.11  -3.73  -266.755860    3             
iter:   8  00:39:16  -6.06  -3.75  -266.755355    2             
iter:   9  00:39:34  -5.49  -3.86  -266.754984    3             
iter:  10  00:39:52  -6.63  -4.10  -266.754973    2             
iter:  11  00:40:10  -6.22  -4.26  -266.754917    2             
iter:  12  00:40:27  -6.13  -4.06  -266.754984    3             
iter:  13  00:40:45  -6.81  -4.50  -266.754907    2             
iter:  14  00:41:03  -7.37  -4.63  -266.754936    2             
iter:  15  00:41:20  -7.54  -4.96  -266.754950    2             

Converged after 15 iterations.

Dipole moment: (21.767981, -8.994024, 0.262762) |e|*Ang

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

Kinetic:       -621.272930
Potential:     +465.819529
External:        +0.000000
XC:            -121.974803
Entropy (-ST):   -0.555619
Local:          +10.951064
--------------------------
Free energy:   -267.032759
Extrapolated:  -266.754950

Fermi level: -2.11178

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.36084    0.23087
  0   295     -2.32403    0.22327
  0   296     -2.30033    0.21706
  0   297     -2.14752    0.14710

  1   294     -2.40925    0.23785
  1   295     -2.38781    0.23512
  1   296     -2.34933    0.22874
  1   297     -2.26235    0.20461


No gap

Forces in eV/Ang:
  0 Cu    0.00081   -0.00308    0.04231
  1 Cu    0.00366    0.00124    0.04177
  2 Cu    0.00054   -0.00152    0.04257
  3 Cu   -0.00028    0.00199    0.04591
  4 Cu    0.00297    0.00082    0.01168
  5 Cu    0.00409    0.00361    0.02160
  6 Cu   -0.00001    0.00145    0.01496
  7 Cu   -0.00174    0.00195    0.02671
  8 Cu   -0.00133   -0.00178   -0.00891
  9 Cu   -0.00161    0.00018   -0.00821
 10 Cu   -0.00072   -0.00310   -0.00965
 11 Cu    0.00204   -0.00096   -0.00885
 12 Cu    0.00360   -0.00248    0.00879
 13 Cu    0.00369   -0.00373   -0.00148
 14 Cu   -0.00117    0.00097   -0.00240
 15 Cu   -0.00156   -0.00381   -0.01002
 16 Cu    0.00025    0.00042    0.04517
 17 Cu    0.00157    0.00291    0.03858
 18 Cu    0.00087    0.00409    0.04330
 19 Cu   -0.00217    0.00321    0.04490
 20 Cu    0.00148   -0.00300    0.02092
 21 Cu    0.00393    0.00305    0.02185
 22 Cu   -0.00261    0.00544    0.01883
 23 Cu   -0.00044    0.00197   -0.00618
 24 Cu    0.00162   -0.00235   -0.00550
 25 Cu    0.00124    0.00106   -0.00231
 26 Cu    0.00008   -0.00122   -0.00498
 27 Cu    0.00448   -0.00063    0.00899
 28 Cu    0.00244   -0.00067    0.00307
 29 Cu   -0.00103   -0.00050    0.00673
 30 Cu    0.00005    0.00056    0.04572
 31 Cu   -0.00184    0.00079    0.04427
 32 Cu    0.00055    0.00131    0.02765
 33 Cu   -0.00149    0.00060    0.00744
 34 Cu    0.00269   -0.00570   -0.01000
 35 Cu    0.00055   -0.00152   -0.00998
 36 Cu   -0.00058   -0.00042    0.00645
 37 Cu   -0.00115   -0.00221    0.00456
 38 Cu    0.00036    0.00299    0.04212
 39 Cu    0.00184    0.00267    0.04656
 40 Cu   -0.00487    0.00068    0.01550
 41 Cu    0.00600    0.00339    0.01671
 42 Cu    0.00094   -0.00065    0.01576
 43 Cu   -0.00028    0.00223   -0.00535
 44 Cu   -0.00075   -0.00078   -0.00712
 45 Cu   -0.00001   -0.00329   -0.00302
 46 Cu   -0.00207   -0.00131    0.00334
 47 Cu   -0.00124   -0.00366   -0.00452
 48 H     0.18829   -0.38935   -0.04916
 49 H     0.02231   -0.04365    0.21357
 50 H    -0.01824    0.09429   -0.05873
 51 H     0.34431   -0.09174   -0.12582
 52 H     0.02849   -0.03221   -0.17122
 53 H     0.10963    0.16131   -0.08216
 54 H    -0.05755    0.03963    0.17897
 55 H     0.03650    0.07041    0.03566
 56 H    -0.10701    0.47305   -0.23506
 57 H    -0.13094    0.04862    0.03544
 58 H    -0.17425   -0.08637   -0.03983
 59 H     0.24991    0.08646   -0.09909
 60 H     0.10215    0.07567   -0.04706
 61 H     0.10069    0.10400   -0.02461
 62 H    -0.00335   -0.06670    0.03573
 63 H    -0.01214    0.06842   -0.05548
 64 H    -0.05124    0.02923   -0.09287
 65 O    -0.28009    0.44204   -0.30445
 66 O    -0.45380    0.10838    0.23782
 67 O    -0.07727   -0.25028   -0.17961
 68 O     0.10920   -0.71263    0.07653
 69 O     0.16789   -0.08540    0.02297
 70 O    -0.13830   -0.02382    0.08465
 71 O    -0.10304   -0.09166   -0.28482
 72 O     0.13090   -0.15108    0.04946

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165472    1.484108   14.207697    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448300    3.704546   14.205277    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734338    1.485469   14.209588    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019910    3.706398   14.207226    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304728    4.443986   16.318749    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.020251    2.225294   16.329438    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732225    4.447537   16.310556    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449371    2.225019   16.330208    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733115    5.933349   14.204761    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020878    8.161516   14.206970    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304572    5.931608   14.209241    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589535    8.161607   14.207244    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592734    6.675425   16.306563    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305647    8.907407   16.317895    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017209    6.676321   16.308011    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303962    1.484622   14.208158    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589918    3.706764   14.206508    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164984    4.446910   16.316569    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591310    2.223936   16.324153    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165498    5.931879   14.205488    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448461    8.159410   14.204127    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.732249    8.903964   16.308820    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448495    6.676096   16.316304    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165958    8.905333   16.315405    ( 0.0000,  0.0000,  0.0000)
  48 H      0.181230    1.385860   20.197702    ( 0.0000,  0.0000,  0.0000)
  49 H      7.186163    2.235229   19.036373    ( 0.0000,  0.0000,  0.0000)
  50 H      5.893840    2.095746   20.687753    ( 0.0000,  0.0000,  0.0000)
  51 H      2.901377    4.335774   20.172687    ( 0.0000,  0.0000,  0.0000)
  52 H      3.987300    4.254399   19.009555    ( 0.0000,  0.0000,  0.0000)
  53 H      0.632345    3.629113   20.300549    ( 0.0000,  0.0000,  0.0000)
  54 H      1.148373    4.544445   19.149464    ( 0.0000,  0.0000,  0.0000)
  55 H      4.414135    1.262456   20.611242    ( 0.0000,  0.0000,  0.0000)
  56 H      4.465129    2.949275   20.646290    ( 0.0000,  0.0000,  0.0000)
  57 H      0.554127    6.024652   20.729704    ( 0.0000,  0.0000,  0.0000)
  58 H      6.869790    6.810130   20.955958    ( 0.0000,  0.0000,  0.0000)
  59 H      2.711206    8.929493   20.178021    ( 0.0000,  0.0000,  0.0000)
  60 H      3.809168    8.924859   19.014948    ( 0.0000,  0.0000,  0.0000)
  61 H      0.671103    8.024205   20.510287    ( 0.0000,  0.0000,  0.0000)
  62 H      1.031889    8.864267   19.130825    ( 0.0000,  0.0000,  0.0000)
  63 H      4.719315    5.851013   20.564697    ( 0.0000,  0.0000,  0.0000)
  64 H      4.603187    7.441350   20.569093    ( 0.0000,  0.0000,  0.0000)
  65 O      7.300993    2.214036   20.034687    ( 0.0000,  0.0000,  0.0000)
  66 O      3.910122    4.273004   20.003972    ( 0.0000,  0.0000,  0.0000)
  67 O      1.113001    8.955644   20.120030    ( 0.0000,  0.0000,  0.0000)
  68 O      4.908799    2.101086   21.053947    ( 0.0000,  0.0000,  0.0000)
  69 O      0.165312    6.884958   21.065571    ( 0.0000,  0.0000,  0.0000)
  70 O      3.741328    8.954833   20.010309    ( 0.0000,  0.0000,  0.0000)
  71 O      1.203818    4.453817   20.144192    ( 0.0000,  0.0000,  0.0000)
  72 O      5.175115    6.682938   20.866164    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:41:51  -3.96   +inf  -266.764195    3             
iter:   2  00:42:09  -4.79  -3.27  -266.763337    3             
iter:   3  00:42:27  -5.53  -3.36  -266.760790    2             
iter:   4  00:42:44  -4.90  -3.57  -266.759765    3             
iter:   5  00:43:02  -5.83  -3.72  -266.759454    3             
iter:   6  00:43:20  -5.92  -3.90  -266.759309    2             
iter:   7  00:43:37  -6.11  -4.14  -266.759161    2             
iter:   8  00:43:55  -6.71  -4.22  -266.759146    2             
iter:   9  00:44:13  -6.27  -4.31  -266.759278    2             
iter:  10  00:44:30  -7.21  -4.35  -266.759192    2             
iter:  11  00:44:48  -7.00  -4.62  -266.759287    2             
iter:  12  00:45:06  -6.93  -4.44  -266.759206    2             
iter:  13  00:45:23  -7.60  -4.85  -266.759189    2             

Converged after 13 iterations.

Dipole moment: (21.643194, -9.092555, 0.268515) |e|*Ang

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

Kinetic:       -620.930360
Potential:     +465.538453
External:        +0.000000
XC:            -122.044861
Entropy (-ST):   -0.555657
Local:          +10.955407
--------------------------
Free energy:   -267.037017
Extrapolated:  -266.759189

Fermi level: -2.10721

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.35626    0.23087
  0   295     -2.31929    0.22323
  0   296     -2.29597    0.21712
  0   297     -2.14290    0.14707

  1   294     -2.40463    0.23785
  1   295     -2.38331    0.23513
  1   296     -2.34476    0.22874
  1   297     -2.25796    0.20467


No gap

Forces in eV/Ang:
  0 Cu    0.00047   -0.00253    0.04205
  1 Cu    0.00335    0.00256    0.04171
  2 Cu    0.00081   -0.00100    0.04242
  3 Cu   -0.00025    0.00330    0.04597
  4 Cu    0.00246    0.00144    0.00802
  5 Cu    0.00364    0.00459    0.01894
  6 Cu    0.00041    0.00200    0.01196
  7 Cu   -0.00186    0.00292    0.02409
  8 Cu   -0.00110   -0.00227   -0.00779
  9 Cu   -0.00199    0.00006   -0.00861
 10 Cu   -0.00114   -0.00287   -0.00761
 11 Cu    0.00222   -0.00087   -0.00888
 12 Cu    0.00338   -0.00089    0.00760
 13 Cu    0.00477   -0.00380   -0.00489
 14 Cu    0.00026    0.00252   -0.00050
 15 Cu   -0.00220   -0.00389   -0.00909
 16 Cu    0.00014   -0.00012    0.04467
 17 Cu    0.00191    0.00166    0.03814
 18 Cu    0.00059    0.00353    0.04308
 19 Cu   -0.00251    0.00180    0.04419
 20 Cu    0.00176   -0.00333    0.02035
 21 Cu    0.00359    0.00220    0.01985
 22 Cu   -0.00203    0.00441    0.01711
 23 Cu   -0.00053    0.00214   -0.00739
 24 Cu    0.00202   -0.00281   -0.00519
 25 Cu    0.00170    0.00148   -0.00419
 26 Cu    0.00027   -0.00169   -0.00425
 27 Cu    0.00274    0.00054    0.00919
 28 Cu    0.00211   -0.00338    0.00199
 29 Cu   -0.00002    0.00016    0.00778
 30 Cu    0.00014    0.00112    0.04548
 31 Cu   -0.00156    0.00203    0.04419
 32 Cu    0.00106    0.00240    0.02560
 33 Cu   -0.00142    0.00119    0.00426
 34 Cu    0.00296   -0.00565   -0.00761
 35 Cu    0.00064   -0.00108   -0.01024
 36 Cu   -0.00161    0.00056    0.00692
 37 Cu   -0.00166   -0.00196    0.00277
 38 Cu    0.00075    0.00250    0.04181
 39 Cu    0.00184    0.00132    0.04618
 40 Cu   -0.00460    0.00026    0.01427
 41 Cu    0.00538    0.00295    0.01526
 42 Cu    0.00068   -0.00149    0.01316
 43 Cu   -0.00070    0.00256   -0.00569
 44 Cu   -0.00128   -0.00133   -0.00620
 45 Cu    0.00153   -0.00527   -0.00289
 46 Cu   -0.00143   -0.00065    0.00478
 47 Cu   -0.00247   -0.00562   -0.00232
 48 H     0.05633   -0.20948   -0.08609
 49 H     0.00885   -0.03516    0.10715
 50 H    -0.00999    0.06330   -0.05661
 51 H     0.17859   -0.07728   -0.10670
 52 H     0.01473   -0.02471   -0.10009
 53 H     0.08546    0.13426   -0.07301
 54 H    -0.06593    0.05644    0.03177
 55 H     0.00163   -0.00289    0.00037
 56 H    -0.03017    0.28397   -0.13537
 57 H    -0.10835   -0.00648    0.01963
 58 H    -0.10818   -0.09355   -0.02388
 59 H     0.17269    0.07715   -0.09564
 60 H     0.08597    0.06848   -0.04614
 61 H     0.09131    0.06605   -0.00816
 62 H    -0.01537   -0.08510   -0.02981
 63 H     0.00392    0.07261   -0.05388
 64 H    -0.00986   -0.01313   -0.07131
 65 O    -0.12217    0.22380   -0.15530
 66 O    -0.24725    0.04850    0.14447
 67 O    -0.07436   -0.16417   -0.11538
 68 O     0.05071   -0.34433   -0.00375
 69 O     0.04517   -0.05748    0.03230
 70 O    -0.02488   -0.02829    0.06596
 71 O    -0.07783   -0.04502   -0.13155
 72 O     0.08667   -0.09128    0.00685

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165833    1.483319   14.209505    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448441    3.704807   14.207020    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734551    1.484969   14.212062    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020584    3.706361   14.208179    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304682    4.445316   16.323365    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.021404    2.225882   16.328200    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.734403    4.449241   16.311132    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449973    2.225450   16.327901    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733878    5.933135   14.203982    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021486    8.159277   14.205905    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304550    5.931131   14.207683    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589116    8.159618   14.206897    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591624    6.673302   16.310948    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.304792    8.903143   16.320267    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017741    6.673893   16.313368    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303996    1.483270   14.210115    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589481    3.707168   14.206800    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164106    4.447738   16.318215    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.590135    2.225241   16.325112    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165069    5.931743   14.205774    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448939    8.157907   14.204452    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734877    8.900415   16.307573    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449697    6.673531   16.317787    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165023    8.901308   16.315193    ( 0.0000,  0.0000,  0.0000)
  48 H      0.169239    1.382204   20.146461    ( 0.0000,  0.0000,  0.0000)
  49 H      7.179413    2.246464   19.019088    ( 0.0000,  0.0000,  0.0000)
  50 H      5.897988    2.102513   20.680940    ( 0.0000,  0.0000,  0.0000)
  51 H      2.893874    4.331517   20.130349    ( 0.0000,  0.0000,  0.0000)
  52 H      3.998368    4.258636   18.992435    ( 0.0000,  0.0000,  0.0000)
  53 H      0.633827    3.651236   20.273911    ( 0.0000,  0.0000,  0.0000)
  54 H      1.111395    4.588722   19.111119    ( 0.0000,  0.0000,  0.0000)
  55 H      4.413626    1.264970   20.596114    ( 0.0000,  0.0000,  0.0000)
  56 H      4.471103    2.963159   20.637940    ( 0.0000,  0.0000,  0.0000)
  57 H      0.523665    5.986606   20.740457    ( 0.0000,  0.0000,  0.0000)
  58 H      6.837578    6.768618   20.966447    ( 0.0000,  0.0000,  0.0000)
  59 H      2.745192    8.934589   20.132783    ( 0.0000,  0.0000,  0.0000)
  60 H      3.854276    8.944710   18.990654    ( 0.0000,  0.0000,  0.0000)
  61 H      0.685967    8.027478   20.508385    ( 0.0000,  0.0000,  0.0000)
  62 H      1.004444    8.795771   19.092933    ( 0.0000,  0.0000,  0.0000)
  63 H      4.731550    5.850990   20.528178    ( 0.0000,  0.0000,  0.0000)
  64 H      4.618661    7.438879   20.538470    ( 0.0000,  0.0000,  0.0000)
  65 O      7.292164    2.217590   20.006017    ( 0.0000,  0.0000,  0.0000)
  66 O      3.898895    4.250307   19.999011    ( 0.0000,  0.0000,  0.0000)
  67 O      1.108084    8.932190   20.074915    ( 0.0000,  0.0000,  0.0000)
  68 O      4.918522    2.108197   21.039801    ( 0.0000,  0.0000,  0.0000)
  69 O      0.141901    6.857973   21.063423    ( 0.0000,  0.0000,  0.0000)
  70 O      3.785770    8.966720   19.997643    ( 0.0000,  0.0000,  0.0000)
  71 O      1.187621    4.475433   20.109155    ( 0.0000,  0.0000,  0.0000)
  72 O      5.180525    6.672178   20.853458    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:45:54  -2.35   +inf  -267.158567    4             
iter:   2  00:46:12  -2.93  -2.37  -267.032645    4             
iter:   3  00:46:30  -3.71  -2.47  -266.850100    3             
iter:   4  00:46:47  -3.78  -2.80  -266.820814    4             
iter:   5  00:47:05  -4.00  -2.94  -266.812367    2             
iter:   6  00:47:23  -4.27  -2.98  -266.806749    3             
iter:   7  00:47:40  -4.01  -3.28  -266.810065    3             
iter:   8  00:47:58  -5.24  -3.24  -266.807227    2             
iter:   9  00:48:16  -4.57  -3.32  -266.802268    3             
iter:  10  00:48:34  -5.81  -3.75  -266.802327    2             
iter:  11  00:48:51  -5.59  -3.81  -266.802013    3             
iter:  12  00:49:09  -5.94  -3.85  -266.802171    3             
iter:  13  00:49:27  -6.15  -4.05  -266.801994    2             
iter:  14  00:49:44  -6.26  -4.05  -266.802054    3             
iter:  15  00:50:02  -6.88  -4.43  -266.802041    2             
iter:  16  00:50:20  -7.44  -4.61  -266.802013    2             

Converged after 16 iterations.

Dipole moment: (21.988552, -7.078508, 0.214157) |e|*Ang

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

Kinetic:       -621.945954
Potential:     +466.263908
External:        +0.000000
XC:            -121.793839
Entropy (-ST):   -0.555648
Local:          +10.951695
--------------------------
Free energy:   -267.079838
Extrapolated:  -266.802013

Fermi level: -2.15037

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.40059    0.23108
  0   295     -2.36229    0.22319
  0   296     -2.33913    0.21712
  0   297     -2.18726    0.14780

  1   294     -2.44860    0.23794
  1   295     -2.42641    0.23512
  1   296     -2.38829    0.22881
  1   297     -2.29914    0.20394


No gap

Forces in eV/Ang:
  0 Cu    0.00098   -0.00326    0.04104
  1 Cu    0.00362    0.00171    0.04089
  2 Cu    0.00048   -0.00200    0.04297
  3 Cu    0.00008    0.00245    0.04508
  4 Cu    0.00284    0.00091    0.01609
  5 Cu    0.00446    0.00394    0.02549
  6 Cu   -0.00003    0.00041    0.01783
  7 Cu   -0.00172    0.00297    0.02978
  8 Cu   -0.00496   -0.00242   -0.01371
  9 Cu   -0.00121    0.00250   -0.01381
 10 Cu    0.00085   -0.00516   -0.02253
 11 Cu    0.00156   -0.00066   -0.01084
 12 Cu    0.00487   -0.00627   -0.00036
 13 Cu   -0.00137   -0.01033    0.00323
 14 Cu   -0.00668   -0.00712   -0.00016
 15 Cu   -0.00158   -0.01096   -0.00813
 16 Cu    0.00016    0.00072    0.04442
 17 Cu    0.00143    0.00248    0.03718
 18 Cu    0.00098    0.00420    0.04231
 19 Cu   -0.00189    0.00283    0.04370
 20 Cu    0.00219   -0.00401    0.01565
 21 Cu    0.00383    0.00133    0.01942
 22 Cu   -0.00171    0.00481    0.01742
 23 Cu   -0.00215    0.00136    0.00134
 24 Cu    0.00095   -0.00021    0.00224
 25 Cu    0.00087    0.00025    0.01369
 26 Cu    0.00138    0.00162    0.00056
 27 Cu    0.01052    0.00251    0.00437
 28 Cu    0.00744    0.00953   -0.00153
 29 Cu   -0.00117    0.00311   -0.00889
 30 Cu   -0.00011    0.00022    0.04451
 31 Cu   -0.00223    0.00137    0.04324
 32 Cu    0.00051    0.00194    0.03156
 33 Cu   -0.00111    0.00077    0.01194
 34 Cu    0.00437   -0.00604   -0.01571
 35 Cu    0.00119   -0.00384   -0.00617
 36 Cu    0.00298   -0.00300    0.00100
 37 Cu    0.00523   -0.01255   -0.01100
 38 Cu    0.00041    0.00345    0.04254
 39 Cu    0.00173    0.00227    0.04538
 40 Cu   -0.00459   -0.00047    0.01476
 41 Cu    0.00542    0.00243    0.01285
 42 Cu    0.00031   -0.00168    0.01655
 43 Cu    0.00207    0.00129   -0.00228
 44 Cu   -0.00189    0.00107   -0.00761
 45 Cu   -0.00877    0.00525    0.00264
 46 Cu   -0.00761    0.00348    0.00163
 47 Cu    0.00213    0.00504   -0.01287
 48 H     0.02100   -0.12369   -0.01082
 49 H    -0.09272    0.02623   -0.32149
 50 H     0.07113    0.03873   -0.14133
 51 H    -0.07670   -0.07115    0.04040
 52 H     0.00838   -0.07813    0.41363
 53 H    -0.06809   -0.08977   -0.10141
 54 H    -0.05952   -0.03192    0.30729
 55 H     0.15293    0.11341    0.03959
 56 H    -0.00527    0.15094   -0.10396
 57 H    -0.06861    0.15135    0.03626
 58 H     0.19173    0.06807   -0.03167
 59 H     0.36204    0.06242   -0.00042
 60 H     0.14582    0.08905    0.32962
 61 H    -0.03371   -0.03561   -0.08411
 62 H    -0.00112   -0.06995   -0.01920
 63 H    -0.08727   -0.10012   -0.04501
 64 H     0.15204   -0.16931    0.03738
 65 O     0.15075    0.06753    0.28475
 66 O     0.00599    0.20869   -0.52936
 67 O     0.09280   -0.00298   -0.29627
 68 O    -0.25811   -0.35282    0.11662
 69 O    -0.10886   -0.19004    0.02197
 70 O    -0.47718   -0.08702   -0.40194
 71 O     0.09078    0.07800   -0.49494
 72 O    -0.13508    0.16391    0.01432

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166184    1.481399   14.212563    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448673    3.705394   14.209834    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735167    1.483466   14.215762    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022179    3.706075   14.209666    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304997    4.447112   16.334002    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.023712    2.226134   16.327293    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.738368    4.451853   16.312766    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451217    2.225289   16.323590    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735310    5.932655   14.202853    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022933    8.154503   14.204365    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304545    5.929923   14.206279    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588316    8.155558   14.206638    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590376    6.668893   16.321036    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.303690    8.895255   16.326047    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018695    6.668924   16.324286    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304422    1.479858   14.213304    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588633    3.707522   14.207351    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162601    4.448905   16.322205    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588194    2.226722   16.327069    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164436    5.931357   14.206532    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449810    8.154743   14.204735    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.739586    8.893527   16.305526    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.451528    6.668309   16.321844    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163348    8.893409   16.314238    ( 0.0000,  0.0000,  0.0000)
  48 H      0.155096    1.364356   20.029544    ( 0.0000,  0.0000,  0.0000)
  49 H      7.157154    2.275540   18.930396    ( 0.0000,  0.0000,  0.0000)
  50 H      5.914852    2.123635   20.660371    ( 0.0000,  0.0000,  0.0000)
  51 H      2.857946    4.325057   20.038726    ( 0.0000,  0.0000,  0.0000)
  52 H      4.022317    4.264405   18.979831    ( 0.0000,  0.0000,  0.0000)
  53 H      0.629740    3.695188   20.198176    ( 0.0000,  0.0000,  0.0000)
  54 H      1.020127    4.681418   19.026529    ( 0.0000,  0.0000,  0.0000)
  55 H      4.429792    1.278068   20.572292    ( 0.0000,  0.0000,  0.0000)
  56 H      4.485725    3.005348   20.618387    ( 0.0000,  0.0000,  0.0000)
  57 H      0.455712    5.912914   20.763952    ( 0.0000,  0.0000,  0.0000)
  58 H      6.779755    6.683449   20.987106    ( 0.0000,  0.0000,  0.0000)
  59 H      2.846354    8.944805   20.029363    ( 0.0000,  0.0000,  0.0000)
  60 H      3.964903    8.991909   18.953937    ( 0.0000,  0.0000,  0.0000)
  61 H      0.714752    8.030621   20.493992    ( 0.0000,  0.0000,  0.0000)
  62 H      0.944184    8.640323   19.000103    ( 0.0000,  0.0000,  0.0000)
  63 H      4.743912    5.841626   20.441244    ( 0.0000,  0.0000,  0.0000)
  64 H      4.651841    7.425675   20.469407    ( 0.0000,  0.0000,  0.0000)
  65 O      7.289333    2.238294   19.987499    ( 0.0000,  0.0000,  0.0000)
  66 O      3.892390    4.224562   19.943241    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100966    8.870409   19.962318    ( 0.0000,  0.0000,  0.0000)
  68 O      4.915323    2.095413   21.028033    ( 0.0000,  0.0000,  0.0000)
  69 O      0.093406    6.793168   21.067243    ( 0.0000,  0.0000,  0.0000)
  70 O      3.842801    8.983513   19.939342    ( 0.0000,  0.0000,  0.0000)
  71 O      1.154809    4.518719   20.024295    ( 0.0000,  0.0000,  0.0000)
  72 O      5.188793    6.653460   20.833212    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:50:51  -1.63   +inf  -269.491253    35            
iter:   2  00:51:08  -2.04  -1.93  -268.589781    4             
iter:   3  00:51:26  -2.80  -2.03  -267.049957    3             
iter:   4  00:51:44  -2.93  -2.38  -266.790766    4             
iter:   5  00:52:01  -3.17  -2.57  -266.752238    3             
iter:   6  00:52:19  -3.45  -2.52  -266.688602    3             
iter:   7  00:52:37  -3.17  -2.80  -266.702567    3             
iter:   8  00:52:54  -4.52  -2.83  -266.690157    3             
iter:   9  00:53:12  -3.92  -2.86  -266.656485    3             
iter:  10  00:53:30  -5.02  -3.32  -266.654336    3             
iter:  11  00:53:47  -4.41  -3.51  -266.655444    3             
iter:  12  00:54:05  -5.52  -3.59  -266.655622    2             
iter:  13  00:54:23  -5.06  -3.62  -266.653612    3             
iter:  14  00:54:40  -6.16  -3.89  -266.653639    2             
iter:  15  00:54:58  -5.81  -3.98  -266.653401    2             
iter:  16  00:55:16  -6.67  -4.23  -266.653364    2             
iter:  17  00:55:34  -6.69  -4.32  -266.653487    2             
iter:  18  00:55:51  -6.65  -4.22  -266.653472    2             
iter:  19  00:56:09  -7.54  -4.55  -266.653428    2             

Converged after 19 iterations.

Dipole moment: (23.786958, -3.238588, 0.094326) |e|*Ang

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

Kinetic:       -624.820963
Potential:     +468.439511
External:        +0.000000
XC:            -120.930628
Entropy (-ST):   -0.555231
Local:          +10.936268
--------------------------
Free energy:   -266.931043
Extrapolated:  -266.653428

Fermi level: -2.24659

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.49421    0.23061
  0   295     -2.46288    0.22422
  0   296     -2.43529    0.21711
  0   297     -2.28610    0.14938

  1   294     -2.54711    0.23820
  1   295     -2.52279    0.23515
  1   296     -2.48559    0.22902
  1   297     -2.39121    0.20235


No gap

Forces in eV/Ang:
  0 Cu    0.00087   -0.00271    0.03806
  1 Cu    0.00417    0.00123    0.04024
  2 Cu    0.00085   -0.00134    0.04229
  3 Cu   -0.00036    0.00244    0.04387
  4 Cu    0.00123   -0.00195    0.02719
  5 Cu    0.00480    0.00649    0.03468
  6 Cu   -0.00016   -0.00495    0.02411
  7 Cu   -0.00277    0.00587    0.03697
  8 Cu   -0.01128   -0.00150   -0.02156
  9 Cu   -0.00317   -0.00021   -0.02101
 10 Cu    0.00350   -0.00784   -0.04296
 11 Cu    0.00002   -0.00677   -0.01034
 12 Cu    0.01217   -0.02557   -0.02304
 13 Cu   -0.00369   -0.02664    0.01905
 14 Cu   -0.02259   -0.02872   -0.02535
 15 Cu   -0.00471   -0.02416   -0.00249
 16 Cu    0.00075   -0.00041    0.04282
 17 Cu    0.00223    0.00250    0.03392
 18 Cu    0.00011    0.00382    0.03958
 19 Cu   -0.00246    0.00329    0.04057
 20 Cu    0.00392   -0.00420    0.00690
 21 Cu    0.00324   -0.00378    0.01594
 22 Cu    0.00055    0.00214    0.01473
 23 Cu   -0.00796   -0.00078    0.01893
 24 Cu   -0.00096    0.01378    0.01925
 25 Cu    0.00425   -0.00345    0.04566
 26 Cu    0.00494    0.01304    0.01501
 27 Cu    0.02061    0.01042   -0.01531
 28 Cu    0.01694    0.03846   -0.01439
 29 Cu   -0.00042    0.01516   -0.04179
 30 Cu   -0.00038    0.00146    0.04341
 31 Cu   -0.00237    0.00152    0.04261
 32 Cu    0.00229    0.00364    0.03841
 33 Cu    0.00134   -0.00257    0.02150
 34 Cu    0.00717   -0.00447   -0.02725
 35 Cu    0.00570   -0.01320    0.00194
 36 Cu    0.00859   -0.01857   -0.01823
 37 Cu    0.00972   -0.03082    0.00210
 38 Cu    0.00060    0.00291    0.04408
 39 Cu    0.00153    0.00213    0.04334
 40 Cu   -0.00346    0.00029    0.01454
 41 Cu    0.00371    0.00379    0.00826
 42 Cu   -0.00079   -0.00555    0.01959
 43 Cu    0.00493   -0.00243    0.00700
 44 Cu   -0.00504    0.01166   -0.00346
 45 Cu   -0.02599    0.02814   -0.00194
 46 Cu   -0.01774    0.01520   -0.00870
 47 Cu    0.00916    0.03158   -0.03604
 48 H    -0.20691    0.26896    0.29589
 49 H     0.07144    0.10513    1.87095
 50 H    -0.34064   -0.20389    0.04361
 51 H     0.63225   -0.14308    0.04119
 52 H     0.25253   -0.12151   -1.17169
 53 H    -0.34016   -0.60227   -0.07188
 54 H     0.03681   -0.17510    0.75507
 55 H     0.04955   -0.05220   -0.10264
 56 H     0.08360   -0.77335    0.16386
 57 H     0.15055    0.15349   -0.03526
 58 H     0.54649    0.34960   -0.04293
 59 H    -0.90387   -0.06761    0.13256
 60 H     0.15468    0.04791   -0.32356
 61 H    -0.16519   -0.07572   -0.32416
 62 H     0.05625   -0.03169    0.25233
 63 H     0.19365    0.29604    0.29306
 64 H     0.36442   -0.28800    0.23522
 65 O     0.29560   -0.50056   -2.16520
 66 O    -1.03970    0.40429    1.25988
 67 O     0.04652    0.27081   -0.09242
 68 O     0.26624    1.19196   -0.09802
 69 O    -0.42025   -0.06491    0.18559
 70 O     0.46322   -0.13852    0.09679
 71 O     0.49165    0.42125   -1.09571
 72 O    -0.93510   -0.19929   -0.39419

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165929    1.482793   14.210343    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448505    3.704968   14.207791    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734719    1.484557   14.213076    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021021    3.706283   14.208586    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304769    4.445808   16.326280    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022037    2.225951   16.327952    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735490    4.449957   16.311580    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450314    2.225406   16.326720    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734271    5.933004   14.203673    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021883    8.157969   14.205483    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304549    5.930800   14.207298    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588897    8.158505   14.206826    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591282    6.672094   16.313712    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.304490    8.900982   16.321851    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018002    6.672531   16.316360    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304113    1.482335   14.210989    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589249    3.707265   14.206951    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163694    4.448058   16.319308    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.589603    2.225647   16.325648    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164896    5.931637   14.205982    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449178    8.157040   14.204530    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.736167    8.898528   16.307012    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.450199    6.672100   16.318899    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164564    8.899144   16.314931    ( 0.0000,  0.0000,  0.0000)
  48 H      0.165363    1.377313   20.114422    ( 0.0000,  0.0000,  0.0000)
  49 H      7.173313    2.254432   18.994784    ( 0.0000,  0.0000,  0.0000)
  50 H      5.902609    2.108301   20.675304    ( 0.0000,  0.0000,  0.0000)
  51 H      2.884028    4.329747   20.105241    ( 0.0000,  0.0000,  0.0000)
  52 H      4.004931    4.260217   18.988981    ( 0.0000,  0.0000,  0.0000)
  53 H      0.632707    3.663280   20.253157    ( 0.0000,  0.0000,  0.0000)
  54 H      1.086385    4.614124   19.087939    ( 0.0000,  0.0000,  0.0000)
  55 H      4.418056    1.268559   20.589586    ( 0.0000,  0.0000,  0.0000)
  56 H      4.475110    2.974720   20.632582    ( 0.0000,  0.0000,  0.0000)
  57 H      0.505044    5.966412   20.746895    ( 0.0000,  0.0000,  0.0000)
  58 H      6.821733    6.745280   20.972108    ( 0.0000,  0.0000,  0.0000)
  59 H      2.772913    8.937388   20.104443    ( 0.0000,  0.0000,  0.0000)
  60 H      3.884591    8.957644   18.980592    ( 0.0000,  0.0000,  0.0000)
  61 H      0.693855    8.028339   20.504441    ( 0.0000,  0.0000,  0.0000)
  62 H      0.987931    8.753174   19.067495    ( 0.0000,  0.0000,  0.0000)
  63 H      4.734937    5.848424   20.504355    ( 0.0000,  0.0000,  0.0000)
  64 H      4.627753    7.435260   20.519545    ( 0.0000,  0.0000,  0.0000)
  65 O      7.291388    2.223264   20.000942    ( 0.0000,  0.0000,  0.0000)
  66 O      3.897113    4.243252   19.983728    ( 0.0000,  0.0000,  0.0000)
  67 O      1.106133    8.915260   20.044060    ( 0.0000,  0.0000,  0.0000)
  68 O      4.917646    2.104694   21.036576    ( 0.0000,  0.0000,  0.0000)
  69 O      0.128612    6.840214   21.064470    ( 0.0000,  0.0000,  0.0000)
  70 O      3.801398    8.971322   19.981667    ( 0.0000,  0.0000,  0.0000)
  71 O      1.178630    4.487294   20.085901    ( 0.0000,  0.0000,  0.0000)
  72 O      5.182790    6.667048   20.847910    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:56:40  -1.96   +inf  -266.981427    4             
iter:   2  00:56:57  -3.30  -2.59  -266.950328    2             
iter:   3  00:57:15  -3.40  -2.63  -266.973638    3             
iter:   4  00:57:33  -3.17  -2.52  -266.859839    4             
iter:   5  00:57:50  -4.13  -2.84  -266.835473    3             
iter:   6  00:58:08  -4.07  -3.02  -266.834369    3             
iter:   7  00:58:26  -4.51  -3.19  -266.829415    3             
iter:   8  00:58:43  -4.56  -3.41  -266.828404    3             
iter:   9  00:59:01  -5.41  -3.56  -266.827746    3             
iter:  10  00:59:19  -5.29  -3.57  -266.828616    2             
iter:  11  00:59:37  -5.24  -3.52  -266.828564    3             
iter:  12  00:59:54  -5.51  -3.76  -266.827990    3             
iter:  13  01:00:12  -5.56  -3.97  -266.827754    2             
iter:  14  01:00:30  -6.44  -4.16  -266.827751    2             
iter:  15  01:00:47  -6.68  -4.28  -266.827729    2             
iter:  16  01:01:05  -6.95  -4.45  -266.827689    2             
iter:  17  01:01:23  -6.87  -4.39  -266.827685    2             
iter:  18  01:01:40  -8.09  -4.63  -266.827679    1             

Converged after 18 iterations.

Dipole moment: (22.390139, -5.782496, 0.182633) |e|*Ang

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

Kinetic:       -622.761943
Potential:     +466.831471
External:        +0.000000
XC:            -121.575367
Entropy (-ST):   -0.555550
Local:          +10.955935
--------------------------
Free energy:   -267.105454
Extrapolated:  -266.827679

Fermi level: -2.17526

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.42494    0.23098
  0   295     -2.38838    0.22347
  0   296     -2.36404    0.21713
  0   297     -2.21298    0.14830

  1   294     -2.47415    0.23802
  1   295     -2.45126    0.23512
  1   296     -2.41347    0.22886
  1   297     -2.32291    0.20351


No gap

Forces in eV/Ang:
  0 Cu    0.00072   -0.00224    0.04170
  1 Cu    0.00346    0.00142    0.04180
  2 Cu    0.00086   -0.00101    0.04456
  3 Cu    0.00002    0.00220    0.04585
  4 Cu    0.00209   -0.00073    0.01852
  5 Cu    0.00473    0.00523    0.02763
  6 Cu   -0.00014   -0.00206    0.01973
  7 Cu   -0.00246    0.00440    0.03150
  8 Cu   -0.00873   -0.00076   -0.01440
  9 Cu   -0.00367   -0.00119   -0.01718
 10 Cu    0.00138   -0.00461   -0.02879
 11 Cu    0.00266   -0.00524   -0.01154
 12 Cu    0.00616   -0.01446   -0.01285
 13 Cu   -0.00188   -0.01378    0.00336
 14 Cu   -0.01010   -0.01750   -0.00784
 15 Cu   -0.00263   -0.01542   -0.00836
 16 Cu    0.00025   -0.00031    0.04477
 17 Cu    0.00179    0.00263    0.03724
 18 Cu    0.00060    0.00336    0.04270
 19 Cu   -0.00224    0.00320    0.04400
 20 Cu    0.00239   -0.00318    0.01256
 21 Cu    0.00314   -0.00060    0.01760
 22 Cu   -0.00071    0.00331    0.01620
 23 Cu   -0.00406    0.00000    0.00111
 24 Cu    0.00193    0.00682    0.00425
 25 Cu    0.00324   -0.00185    0.02102
 26 Cu    0.00263    0.00833    0.00547
 27 Cu    0.01184    0.00473   -0.01150
 28 Cu    0.01038    0.02044   -0.01391
 29 Cu    0.00097    0.00636   -0.02106
 30 Cu   -0.00025    0.00127    0.04528
 31 Cu   -0.00202    0.00117    0.04402
 32 Cu    0.00128    0.00314    0.03378
 33 Cu   -0.00006   -0.00106    0.01462
 34 Cu    0.00721   -0.00431   -0.01758
 35 Cu    0.00273   -0.00977   -0.00234
 36 Cu    0.00405   -0.01067   -0.01201
 37 Cu    0.00662   -0.01762   -0.01458
 38 Cu    0.00070    0.00249    0.04412
 39 Cu    0.00172    0.00251    0.04617
 40 Cu   -0.00373    0.00061    0.01382
 41 Cu    0.00469    0.00367    0.01060
 42 Cu    0.00017   -0.00339    0.01649
 43 Cu    0.00171   -0.00083   -0.00126
 44 Cu   -0.00466    0.00679   -0.00904
 45 Cu   -0.01447    0.01539   -0.00262
 46 Cu   -0.01092    0.00768   -0.00472
 47 Cu    0.00463    0.01668   -0.02730
 48 H    -0.02999   -0.03748    0.07114
 49 H    -0.03949    0.04615    0.39835
 50 H    -0.04981   -0.02622   -0.08545
 51 H     0.12826   -0.09129    0.03602
 52 H     0.05839   -0.10014    0.00855
 53 H    -0.14209   -0.22794   -0.08994
 54 H    -0.04060   -0.06341    0.40605
 55 H     0.12926    0.07316    0.00300
 56 H     0.03245   -0.11696   -0.01952
 57 H    -0.01010    0.14651    0.01495
 58 H     0.28962    0.14082   -0.03259
 59 H     0.07301    0.02891    0.04248
 60 H     0.13888    0.07458    0.14180
 61 H    -0.07641   -0.05077   -0.15012
 62 H     0.00832   -0.07049    0.00685
 63 H    -0.01339    0.00355    0.03397
 64 H     0.20588   -0.19640    0.08334
 65 O     0.17336   -0.07572   -0.50397
 66 O    -0.27800    0.26251   -0.04434
 67 O     0.07392    0.06257   -0.20235
 68 O    -0.11001    0.08097    0.04633
 69 O    -0.18352   -0.18708    0.09957
 70 O    -0.26070   -0.08818   -0.23010
 71 O     0.18318    0.15009   -0.74800
 72 O    -0.32919    0.06908   -0.08616

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165310    1.481871   14.210874    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448305    3.704870   14.207853    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735220    1.483521   14.212603    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022008    3.705479   14.208663    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305422    4.444741   16.330621    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022889    2.224772   16.329300    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736292    4.449076   16.311898    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450747    2.223849   16.325388    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734550    5.932614   14.203650    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022788    8.156522   14.205709    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304816    5.929840   14.209272    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588737    8.157524   14.207659    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591933    6.670412   16.317353    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.304969    8.899711   16.323940    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018460    6.670790   16.319577    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304918    1.480457   14.211283    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589091    3.706331   14.207517    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163480    4.447200   16.320118    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.589399    2.224559   16.326110    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164844    5.931142   14.206573    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449159    8.156229   14.204102    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.736863    8.897109   16.306095    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449999    6.670383   16.320952    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164380    8.897429   16.312545    ( 0.0000,  0.0000,  0.0000)
  48 H      0.166965    1.365752   20.061836    ( 0.0000,  0.0000,  0.0000)
  49 H      7.161377    2.274357   18.970682    ( 0.0000,  0.0000,  0.0000)
  50 H      5.908315    2.117981   20.665429    ( 0.0000,  0.0000,  0.0000)
  51 H      2.865036    4.328262   20.061534    ( 0.0000,  0.0000,  0.0000)
  52 H      4.020812    4.258004   18.959537    ( 0.0000,  0.0000,  0.0000)
  53 H      0.618418    3.669679   20.199799    ( 0.0000,  0.0000,  0.0000)
  54 H      1.033214    4.651780   19.042103    ( 0.0000,  0.0000,  0.0000)
  55 H      4.438174    1.274592   20.582663    ( 0.0000,  0.0000,  0.0000)
  56 H      4.486846    2.981293   20.630476    ( 0.0000,  0.0000,  0.0000)
  57 H      0.478532    5.936052   20.754489    ( 0.0000,  0.0000,  0.0000)
  58 H      6.810436    6.715722   20.979222    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814333    8.937465   20.054718    ( 0.0000,  0.0000,  0.0000)
  60 H      3.947606    8.981707   18.953067    ( 0.0000,  0.0000,  0.0000)
  61 H      0.698663    8.021431   20.481963    ( 0.0000,  0.0000,  0.0000)
  62 H      0.959531    8.672718   19.010858    ( 0.0000,  0.0000,  0.0000)
  63 H      4.731407    5.842395   20.462670    ( 0.0000,  0.0000,  0.0000)
  64 H      4.643038    7.423580   20.487314    ( 0.0000,  0.0000,  0.0000)
  65 O      7.306136    2.234219   19.960804    ( 0.0000,  0.0000,  0.0000)
  66 O      3.887544    4.257814   19.969475    ( 0.0000,  0.0000,  0.0000)
  67 O      1.105505    8.886397   19.991721    ( 0.0000,  0.0000,  0.0000)
  68 O      4.907830    2.116795   21.044686    ( 0.0000,  0.0000,  0.0000)
  69 O      0.104921    6.809063   21.084727    ( 0.0000,  0.0000,  0.0000)
  70 O      3.816357    8.971234   19.948659    ( 0.0000,  0.0000,  0.0000)
  71 O      1.173252    4.506756   20.029306    ( 0.0000,  0.0000,  0.0000)
  72 O      5.171688    6.651666   20.838574    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:02:11  -2.24   +inf  -267.314272    4             
iter:   2  01:02:29  -2.79  -2.31  -267.150594    4             
iter:   3  01:02:47  -3.58  -2.41  -266.896578    3             
iter:   4  01:03:04  -3.77  -2.76  -266.862343    4             
iter:   5  01:03:22  -3.85  -2.91  -266.856381    3             
iter:   6  01:03:40  -4.26  -2.91  -266.847050    3             
iter:   7  01:03:58  -3.86  -3.18  -266.849547    3             
iter:   8  01:04:15  -5.28  -3.20  -266.846816    2             
iter:   9  01:04:33  -4.51  -3.26  -266.840813    3             
iter:  10  01:04:51  -5.90  -3.76  -266.840761    2             
iter:  11  01:05:08  -5.23  -3.81  -266.840666    3             
iter:  12  01:05:26  -6.63  -3.84  -266.840579    2             
iter:  13  01:05:44  -6.25  -4.08  -266.840456    2             
iter:  14  01:06:01  -6.17  -4.10  -266.840510    3             
iter:  15  01:06:19  -6.28  -4.33  -266.840489    2             
iter:  16  01:06:37  -7.11  -4.54  -266.840482    2             
iter:  17  01:06:54  -7.37  -4.74  -266.840478    2             
iter:  18  01:07:12  -7.64  -4.86  -266.840464    2             

Converged after 18 iterations.

Dipole moment: (23.562524, -3.745660, 0.131588) |e|*Ang

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

Kinetic:       -624.243059
Potential:     +467.816107
External:        +0.000000
XC:            -121.075877
Entropy (-ST):   -0.555259
Local:          +10.939994
--------------------------
Free energy:   -267.118093
Extrapolated:  -266.840464

Fermi level: -2.21598

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.46543    0.23094
  0   295     -2.42939    0.22354
  0   296     -2.40510    0.21722
  0   297     -2.25500    0.14909

  1   294     -2.51569    0.23811
  1   295     -2.49251    0.23519
  1   296     -2.45465    0.22895
  1   297     -2.36170    0.20278


No gap

Forces in eV/Ang:
  0 Cu    0.00064   -0.00211    0.04221
  1 Cu    0.00354    0.00162    0.04311
  2 Cu    0.00082   -0.00145    0.04624
  3 Cu    0.00029    0.00253    0.04704
  4 Cu    0.00173   -0.00046    0.01915
  5 Cu    0.00372    0.00529    0.02733
  6 Cu    0.00071   -0.00318    0.01922
  7 Cu   -0.00184    0.00310    0.03118
  8 Cu   -0.00138    0.00031   -0.02012
  9 Cu    0.00036   -0.00134   -0.01592
 10 Cu    0.00091   -0.00365   -0.02885
 11 Cu   -0.00093   -0.00432   -0.00880
 12 Cu    0.00500   -0.01401   -0.01806
 13 Cu   -0.00537   -0.01562    0.00470
 14 Cu   -0.00866   -0.01725   -0.01171
 15 Cu   -0.00054   -0.01281   -0.01306
 16 Cu    0.00036   -0.00031    0.04622
 17 Cu    0.00209    0.00231    0.03871
 18 Cu    0.00047    0.00323    0.04362
 19 Cu   -0.00197    0.00285    0.04491
 20 Cu    0.00330   -0.00558    0.01407
 21 Cu    0.00453   -0.00039    0.01942
 22 Cu   -0.00145    0.00321    0.01943
 23 Cu   -0.00454    0.00122    0.01078
 24 Cu   -0.00220    0.00478    0.00736
 25 Cu    0.00311   -0.00022    0.01961
 26 Cu    0.00153    0.00161    0.00127
 27 Cu    0.01207    0.00937   -0.01032
 28 Cu    0.00689    0.01527   -0.01137
 29 Cu   -0.00093    0.01067   -0.02832
 30 Cu   -0.00015    0.00130    0.04681
 31 Cu   -0.00234    0.00161    0.04488
 32 Cu    0.00212    0.00177    0.03287
 33 Cu   -0.00010   -0.00164    0.01520
 34 Cu    0.00031   -0.00089   -0.01996
 35 Cu    0.00228   -0.00512   -0.00409
 36 Cu    0.00403   -0.01044   -0.02557
 37 Cu    0.00860   -0.01640   -0.02748
 38 Cu    0.00070    0.00299    0.04708
 39 Cu    0.00117    0.00211    0.04727
 40 Cu   -0.00445   -0.00028    0.01538
 41 Cu    0.00503    0.00335    0.01013
 42 Cu   -0.00016   -0.00329    0.01702
 43 Cu    0.00247    0.00055    0.00007
 44 Cu    0.00002    0.00400   -0.00609
 45 Cu   -0.01105    0.01280   -0.00404
 46 Cu   -0.00923    0.01092   -0.01435
 47 Cu    0.00391    0.01161   -0.02319
 48 H    -0.13224    0.17708    0.00386
 49 H    -0.06535    0.03583   -0.06328
 50 H    -0.45882    0.01161    0.15104
 51 H     0.25573   -0.05059    0.00597
 52 H    -0.06709   -0.08077    0.66847
 53 H     0.20337    0.21143   -0.16704
 54 H     0.04281   -0.02221    0.29885
 55 H    -0.04598    0.12598    0.04629
 56 H    -0.21587    0.06229   -0.09558
 57 H     0.00242    0.25682    0.04350
 58 H    -0.04344    0.14912   -0.03833
 59 H    -0.67812   -0.02629    0.02192
 60 H    -0.00466    0.03320    0.13492
 61 H    -0.06740    0.01611   -0.13891
 62 H     0.14029    0.12981    0.63213
 63 H    -0.04256   -0.01240    0.07482
 64 H     0.13244   -0.11858    0.08112
 65 O     0.18977   -0.36944    0.18642
 66 O    -0.24394    0.14878   -0.69748
 67 O    -0.17921   -0.05402   -0.64684
 68 O     0.78541   -0.18580   -0.22882
 69 O     0.22763   -0.18478   -0.01422
 70 O     0.67998    0.02282   -0.17961
 71 O    -0.22865   -0.41470   -0.50404
 72 O    -0.29550   -0.00170   -0.06968

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165576    1.482267   14.210646    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448391    3.704912   14.207827    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735005    1.483967   14.212806    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021583    3.705825   14.208630    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305141    4.445200   16.328754    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022523    2.225279   16.328720    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735947    4.449455   16.311761    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450561    2.224519   16.325961    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734430    5.932781   14.203660    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022399    8.157144   14.205612    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304701    5.930253   14.208423    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588806    8.157946   14.207301    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591653    6.671136   16.315787    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.304763    8.900258   16.323042    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018263    6.671539   16.318193    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304571    1.481265   14.211157    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589159    3.706733   14.207274    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163572    4.447569   16.319770    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.589487    2.225027   16.325911    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164866    5.931355   14.206319    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449167    8.156578   14.204286    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.736564    8.897720   16.306490    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.450085    6.671121   16.320069    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164459    8.898167   16.313572    ( 0.0000,  0.0000,  0.0000)
  48 H      0.166276    1.370725   20.084457    ( 0.0000,  0.0000,  0.0000)
  49 H      7.166511    2.265786   18.981050    ( 0.0000,  0.0000,  0.0000)
  50 H      5.905860    2.113817   20.669677    ( 0.0000,  0.0000,  0.0000)
  51 H      2.873206    4.328901   20.080336    ( 0.0000,  0.0000,  0.0000)
  52 H      4.013980    4.258956   18.972203    ( 0.0000,  0.0000,  0.0000)
  53 H      0.624565    3.666926   20.222752    ( 0.0000,  0.0000,  0.0000)
  54 H      1.056086    4.635581   19.061820    ( 0.0000,  0.0000,  0.0000)
  55 H      4.429520    1.271996   20.585641    ( 0.0000,  0.0000,  0.0000)
  56 H      4.481797    2.978465   20.631382    ( 0.0000,  0.0000,  0.0000)
  57 H      0.489937    5.949112   20.751223    ( 0.0000,  0.0000,  0.0000)
  58 H      6.815296    6.728437   20.976162    ( 0.0000,  0.0000,  0.0000)
  59 H      2.796516    8.937432   20.076108    ( 0.0000,  0.0000,  0.0000)
  60 H      3.920500    8.971356   18.964908    ( 0.0000,  0.0000,  0.0000)
  61 H      0.696594    8.024403   20.491632    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971747    8.707327   19.035221    ( 0.0000,  0.0000,  0.0000)
  63 H      4.732926    5.844988   20.480601    ( 0.0000,  0.0000,  0.0000)
  64 H      4.636463    7.428604   20.501179    ( 0.0000,  0.0000,  0.0000)
  65 O      7.299792    2.229506   19.978070    ( 0.0000,  0.0000,  0.0000)
  66 O      3.891660    4.251550   19.975606    ( 0.0000,  0.0000,  0.0000)
  67 O      1.105775    8.898813   20.014236    ( 0.0000,  0.0000,  0.0000)
  68 O      4.912052    2.111589   21.041198    ( 0.0000,  0.0000,  0.0000)
  69 O      0.115112    6.822463   21.076013    ( 0.0000,  0.0000,  0.0000)
  70 O      3.809922    8.971272   19.962858    ( 0.0000,  0.0000,  0.0000)
  71 O      1.175565    4.498384   20.053651    ( 0.0000,  0.0000,  0.0000)
  72 O      5.176464    6.658283   20.842590    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:07:43  -3.03   +inf  -266.870845    3             
iter:   2  01:08:01  -4.15  -2.98  -266.866094    3             
iter:   3  01:08:18  -4.86  -3.06  -266.860510    3             
iter:   4  01:08:36  -4.43  -3.18  -266.856951    3             
iter:   5  01:08:54  -4.88  -3.31  -266.854937    3             
iter:   6  01:09:11  -5.25  -3.50  -266.854553    3             
iter:   7  01:09:29  -5.04  -3.72  -266.854402    2             
iter:   8  01:09:47  -5.89  -3.73  -266.853953    2             
iter:   9  01:10:05  -5.67  -3.90  -266.854019    3             
iter:  10  01:10:22  -7.17  -4.24  -266.853952    2             
iter:  11  01:10:40  -6.01  -4.33  -266.854066    2             
iter:  12  01:10:58  -7.23  -4.38  -266.854002    2             
iter:  13  01:11:15  -6.81  -4.59  -266.853970    2             
iter:  14  01:11:33  -7.22  -4.59  -266.853934    2             
iter:  15  01:11:51  -7.86  -4.88  -266.853928    2             

Converged after 15 iterations.

Dipole moment: (23.030695, -4.552390, 0.153035) |e|*Ang

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

Kinetic:       -623.622551
Potential:     +467.402252
External:        +0.000000
XC:            -121.302184
Entropy (-ST):   -0.555376
Local:          +10.946244
--------------------------
Free energy:   -267.131616
Extrapolated:  -266.853928

Fermi level: -2.19877

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.44832    0.23096
  0   295     -2.41205    0.22351
  0   296     -2.38776    0.21719
  0   297     -2.23725    0.14875

  1   294     -2.49813    0.23807
  1   295     -2.47508    0.23516
  1   296     -2.43724    0.22891
  1   297     -2.34528    0.20308


No gap

Forces in eV/Ang:
  0 Cu    0.00077   -0.00232    0.04193
  1 Cu    0.00361    0.00166    0.04235
  2 Cu    0.00082   -0.00133    0.04559
  3 Cu    0.00014    0.00255    0.04640
  4 Cu    0.00191   -0.00040    0.01935
  5 Cu    0.00425    0.00538    0.02771
  6 Cu    0.00013   -0.00247    0.01952
  7 Cu   -0.00220    0.00376    0.03157
  8 Cu   -0.00337   -0.00018   -0.01878
  9 Cu   -0.00016   -0.00033   -0.01672
 10 Cu    0.00129   -0.00402   -0.02929
 11 Cu   -0.00032   -0.00371   -0.01032
 12 Cu    0.00521   -0.01345   -0.01704
 13 Cu   -0.00376   -0.01451    0.00444
 14 Cu   -0.00934   -0.01625   -0.00610
 15 Cu   -0.00156   -0.01355   -0.00921
 16 Cu    0.00035   -0.00028    0.04554
 17 Cu    0.00192    0.00226    0.03785
 18 Cu    0.00057    0.00338    0.04301
 19 Cu   -0.00210    0.00287    0.04435
 20 Cu    0.00289   -0.00480    0.01362
 21 Cu    0.00388   -0.00058    0.01911
 22 Cu   -0.00122    0.00332    0.01827
 23 Cu   -0.00410    0.00054    0.00800
 24 Cu   -0.00126    0.00457    0.00687
 25 Cu    0.00229   -0.00083    0.02071
 26 Cu    0.00185    0.00330    0.00265
 27 Cu    0.01179    0.00671   -0.01243
 28 Cu    0.00760    0.01689   -0.01269
 29 Cu   -0.00090    0.00887   -0.02687
 30 Cu   -0.00027    0.00124    0.04599
 31 Cu   -0.00229    0.00163    0.04455
 32 Cu    0.00173    0.00235    0.03301
 33 Cu    0.00008   -0.00124    0.01501
 34 Cu    0.00193   -0.00233   -0.01962
 35 Cu    0.00218   -0.00580   -0.00357
 36 Cu    0.00443   -0.00963   -0.02098
 37 Cu    0.00772   -0.01688   -0.02395
 38 Cu    0.00061    0.00285    0.04589
 39 Cu    0.00147    0.00213    0.04659
 40 Cu   -0.00417   -0.00009    0.01488
 41 Cu    0.00495    0.00327    0.01085
 42 Cu    0.00014   -0.00345    0.01723
 43 Cu    0.00279    0.00011    0.00019
 44 Cu   -0.00101    0.00416   -0.00673
 45 Cu   -0.01220    0.01257   -0.00595
 46 Cu   -0.00907    0.00908   -0.01172
 47 Cu    0.00463    0.01332   -0.02379
 48 H    -0.08945    0.08399    0.03304
 49 H    -0.05048    0.03833    0.13788
 50 H    -0.29110   -0.00509    0.05136
 51 H     0.19720   -0.06903    0.01850
 52 H    -0.01169   -0.09142    0.39284
 53 H     0.05951    0.02860   -0.13364
 54 H     0.00868   -0.03958    0.33380
 55 H     0.02902    0.10292    0.02734
 56 H    -0.10955   -0.01597   -0.06089
 57 H    -0.00298    0.20914    0.03145
 58 H     0.10424    0.14605   -0.03409
 59 H    -0.33081   -0.00224    0.03185
 60 H     0.05885    0.05107    0.12633
 61 H    -0.07279   -0.01270   -0.14108
 62 H     0.07992    0.03793    0.36293
 63 H    -0.03304   -0.00946    0.05548
 64 H     0.15990   -0.14980    0.08146
 65 O     0.18093   -0.24479   -0.09209
 66 O    -0.26014    0.19823   -0.42564
 67 O    -0.06940    0.01168   -0.47149
 68 O     0.41535   -0.06937   -0.11234
 69 O     0.05635   -0.18362    0.02782
 70 O     0.25934   -0.02397   -0.18181
 71 O    -0.04530   -0.18833   -0.61631
 72 O    -0.30872    0.02668   -0.06439

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.164228    1.480905   14.209302    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448058    3.704631   14.205978    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735918    1.482013   14.208811    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023040    3.704150   14.207550    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.306668    4.441844   16.333402    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.023380    2.221933   16.331633    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736026    4.446136   16.311492    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451045    2.220665   16.323359    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734393    5.932226   14.204472    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023656    8.155607   14.206816    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305341    5.928682   14.213838    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588756    8.156991   14.208873    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594022    6.669372   16.319684    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306357    8.900594   16.324848    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018792    6.669947   16.319910    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.306006    1.478228   14.209356    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589153    3.704596   14.207723    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163797    4.445040   16.318405    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.590051    2.221478   16.324225    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165112    5.930575   14.207195    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448990    8.155913   14.202826    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.736127    8.897240   16.304436    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448733    6.669607   16.321977    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164769    8.897373   16.307454    ( 0.0000,  0.0000,  0.0000)
  48 H      0.166419    1.355661   20.009048    ( 0.0000,  0.0000,  0.0000)
  49 H      7.144637    2.298920   18.943939    ( 0.0000,  0.0000,  0.0000)
  50 H      5.889822    2.128589   20.659845    ( 0.0000,  0.0000,  0.0000)
  51 H      2.854864    4.322293   20.016594    ( 0.0000,  0.0000,  0.0000)
  52 H      4.035577    4.247137   18.950805    ( 0.0000,  0.0000,  0.0000)
  53 H      0.613167    3.686566   20.123048    ( 0.0000,  0.0000,  0.0000)
  54 H      0.972829    4.686888   18.988812    ( 0.0000,  0.0000,  0.0000)
  55 H      4.460870    1.283287   20.578327    ( 0.0000,  0.0000,  0.0000)
  56 H      4.488173    2.990606   20.623454    ( 0.0000,  0.0000,  0.0000)
  57 H      0.453544    5.919852   20.762121    ( 0.0000,  0.0000,  0.0000)
  58 H      6.798627    6.697601   20.981390    ( 0.0000,  0.0000,  0.0000)
  59 H      2.817799    8.935706   20.004355    ( 0.0000,  0.0000,  0.0000)
  60 H      4.019388    9.010717   18.919403    ( 0.0000,  0.0000,  0.0000)
  61 H      0.694089    8.007477   20.443112    ( 0.0000,  0.0000,  0.0000)
  62 H      0.937667    8.590723   18.972994    ( 0.0000,  0.0000,  0.0000)
  63 H      4.713346    5.826645   20.420697    ( 0.0000,  0.0000,  0.0000)
  64 H      4.657610    7.410770   20.455635    ( 0.0000,  0.0000,  0.0000)
  65 O      7.338246    2.230018   19.924710    ( 0.0000,  0.0000,  0.0000)
  66 O      3.863691    4.294864   19.927456    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098455    8.861797   19.903914    ( 0.0000,  0.0000,  0.0000)
  68 O      4.937191    2.126290   21.049850    ( 0.0000,  0.0000,  0.0000)
  69 O      0.098088    6.768998   21.116561    ( 0.0000,  0.0000,  0.0000)
  70 O      3.863370    8.968558   19.911601    ( 0.0000,  0.0000,  0.0000)
  71 O      1.160425    4.495555   19.952164    ( 0.0000,  0.0000,  0.0000)
  72 O      5.152022    6.630542   20.833213    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:12:22  -1.77   +inf  -270.257359    33            
iter:   2  01:12:39  -1.93  -1.91  -269.178361    3             
iter:   3  01:12:57  -2.73  -2.02  -267.101755    3             
iter:   4  01:13:15  -3.28  -2.49  -266.919876    4             
iter:   5  01:13:32  -3.27  -2.69  -266.885648    4             
iter:   6  01:13:50  -3.51  -2.58  -266.846880    3             
iter:   7  01:14:08  -3.31  -2.81  -266.833684    3             
iter:   8  01:14:25  -4.59  -2.98  -266.836383    3             
iter:   9  01:14:43  -3.83  -2.93  -266.813853    3             
iter:  10  01:15:01  -5.43  -3.43  -266.811722    3             
iter:  11  01:15:18  -4.71  -3.54  -266.810651    3             
iter:  12  01:15:36  -4.91  -3.66  -266.812399    3             
iter:  13  01:15:54  -5.29  -3.59  -266.810707    3             
iter:  14  01:16:11  -5.53  -3.85  -266.810575    3             
iter:  15  01:16:29  -6.04  -3.98  -266.810361    2             
iter:  16  01:16:47  -5.89  -4.07  -266.810505    3             
iter:  17  01:17:04  -6.62  -4.14  -266.810554    2             
iter:  18  01:17:22  -7.08  -4.26  -266.810461    2             
iter:  19  01:17:40  -6.71  -4.40  -266.810359    2             
iter:  20  01:17:57  -7.62  -4.50  -266.810397    2             

Converged after 20 iterations.

Dipole moment: (24.392924, -2.467186, 0.138616) |e|*Ang

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

Kinetic:       -622.521192
Potential:     +466.543339
External:        +0.000000
XC:            -121.518664
Entropy (-ST):   -0.554497
Local:          +10.963368
--------------------------
Free energy:   -267.087645
Extrapolated:  -266.810397

Fermi level: -2.21178

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.45930    0.23060
  0   295     -2.42612    0.22376
  0   296     -2.40103    0.21726
  0   297     -2.25170    0.14962

  1   294     -2.51208    0.23818
  1   295     -2.48982    0.23540
  1   296     -2.45082    0.22902
  1   297     -2.35517    0.20188


No gap

Forces in eV/Ang:
  0 Cu    0.00060   -0.00158    0.03894
  1 Cu    0.00324    0.00110    0.04055
  2 Cu    0.00118   -0.00180    0.04085
  3 Cu    0.00097    0.00209    0.04374
  4 Cu    0.00210    0.00104    0.01377
  5 Cu    0.00185    0.00417    0.01975
  6 Cu    0.00184   -0.00347    0.01590
  7 Cu   -0.00001   -0.00112    0.02506
  8 Cu    0.00968    0.00537   -0.01642
  9 Cu    0.00590   -0.00532   -0.00391
 10 Cu    0.00092    0.00403   -0.00941
 11 Cu   -0.00477   -0.00384    0.00450
 12 Cu   -0.00138   -0.01176   -0.01858
 13 Cu   -0.00814   -0.00857   -0.00181
 14 Cu    0.00054   -0.01292   -0.03094
 15 Cu    0.00766   -0.00245   -0.02420
 16 Cu    0.00075   -0.00031    0.04451
 17 Cu    0.00245    0.00202    0.03760
 18 Cu    0.00039    0.00297    0.04034
 19 Cu   -0.00150    0.00314    0.04319
 20 Cu    0.00358   -0.00919    0.02049
 21 Cu    0.00687    0.00222    0.02434
 22 Cu   -0.00428    0.00425    0.02627
 23 Cu   -0.00111   -0.00115    0.01408
 24 Cu   -0.00493    0.00170    0.00237
 25 Cu    0.00254   -0.00115    0.00074
 26 Cu   -0.00234   -0.00776   -0.00747
 27 Cu    0.00274    0.00828   -0.00778
 28 Cu   -0.00620   -0.00028   -0.01223
 29 Cu   -0.00127    0.01006   -0.02638
 30 Cu   -0.00046    0.00145    0.04451
 31 Cu   -0.00268    0.00174    0.04138
 32 Cu    0.00269   -0.00185    0.02617
 33 Cu   -0.00090   -0.00194    0.01129
 34 Cu   -0.01045    0.00776   -0.00949
 35 Cu    0.00005    0.00193   -0.00553
 36 Cu    0.00128   -0.00860   -0.03461
 37 Cu    0.00275   -0.00199   -0.03447
 38 Cu    0.00030    0.00340    0.04423
 39 Cu    0.00041    0.00227    0.04482
 40 Cu   -0.00610   -0.00120    0.01642
 41 Cu    0.00690    0.00235    0.01078
 42 Cu    0.00066   -0.00134    0.01623
 43 Cu   -0.00035   -0.00030   -0.00340
 44 Cu    0.00608   -0.00071   -0.00280
 45 Cu    0.00085    0.00642   -0.00922
 46 Cu    0.00022    0.00973   -0.02345
 47 Cu    0.00554    0.00103   -0.03074
 48 H     0.03366    0.01781   -0.13490
 49 H     0.06529   -0.09030   -0.01970
 50 H     0.51258    0.03217   -0.11094
 51 H    -0.26729    0.05675   -0.12999
 52 H    -0.07816   -0.04293   -0.30505
 53 H    -0.29032   -0.64450    0.02261
 54 H     0.08219   -0.01266    0.02924
 55 H    -0.01072    0.05805    0.07664
 56 H     0.02513   -0.18816    0.12229
 57 H     0.30456   -0.37451   -0.21420
 58 H     0.13040    0.11165    0.03587
 59 H     0.63083   -0.01800   -0.23940
 60 H    -0.09865    0.00689    0.12872
 61 H     0.16234    0.34159   -0.25217
 62 H    -0.00776   -0.05427   -0.65467
 63 H     0.09909    0.26938    0.24181
 64 H     0.08641   -0.05821    0.06971
 65 O    -0.25021   -0.08668    0.20037
 66 O     0.39562   -0.24946    0.46394
 67 O    -0.05707   -0.35489    1.04439
 68 O    -0.61048    0.17269   -0.33307
 69 O    -0.24113    0.67401    0.04034
 70 O    -0.81601    0.13773    0.09184
 71 O     0.24044    0.51057   -0.11219
 72 O    -0.27013   -0.27691   -0.17798

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165091    1.481777   14.210162    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448271    3.704811   14.207161    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735333    1.483263   14.211367    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022108    3.705222   14.208241    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305691    4.443991   16.330428    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022831    2.224074   16.329769    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735975    4.448260   16.311664    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450735    2.223131   16.325024    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734417    5.932581   14.203952    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022852    8.156591   14.206046    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304932    5.929687   14.210373    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588788    8.157602   14.207867    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592506    6.670500   16.317190    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305337    8.900379   16.323692    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018453    6.670966   16.318811    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305088    1.480171   14.210508    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589156    3.705963   14.207435    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163653    4.446658   16.319278    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.589690    2.223749   16.325304    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164955    5.931074   14.206634    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449103    8.156338   14.203760    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.736407    8.897547   16.305750    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449598    6.670576   16.320756    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164571    8.897881   16.311368    ( 0.0000,  0.0000,  0.0000)
  48 H      0.166328    1.365300   20.057297    ( 0.0000,  0.0000,  0.0000)
  49 H      7.158633    2.277720   18.967684    ( 0.0000,  0.0000,  0.0000)
  50 H      5.900084    2.119137   20.666135    ( 0.0000,  0.0000,  0.0000)
  51 H      2.866600    4.326521   20.057378    ( 0.0000,  0.0000,  0.0000)
  52 H      4.021759    4.254699   18.964496    ( 0.0000,  0.0000,  0.0000)
  53 H      0.620460    3.674000   20.186842    ( 0.0000,  0.0000,  0.0000)
  54 H      1.026100    4.654060   19.035525    ( 0.0000,  0.0000,  0.0000)
  55 H      4.440811    1.276063   20.583007    ( 0.0000,  0.0000,  0.0000)
  56 H      4.484094    2.982838   20.628527    ( 0.0000,  0.0000,  0.0000)
  57 H      0.476829    5.938574   20.755148    ( 0.0000,  0.0000,  0.0000)
  58 H      6.809292    6.717331   20.978045    ( 0.0000,  0.0000,  0.0000)
  59 H      2.804181    8.936811   20.050265    ( 0.0000,  0.0000,  0.0000)
  60 H      3.956116    8.985532   18.948518    ( 0.0000,  0.0000,  0.0000)
  61 H      0.695692    8.018307   20.474157    ( 0.0000,  0.0000,  0.0000)
  62 H      0.959473    8.665330   19.012809    ( 0.0000,  0.0000,  0.0000)
  63 H      4.725874    5.838382   20.459026    ( 0.0000,  0.0000,  0.0000)
  64 H      4.644080    7.422181   20.484776    ( 0.0000,  0.0000,  0.0000)
  65 O      7.313642    2.229691   19.958852    ( 0.0000,  0.0000,  0.0000)
  66 O      3.881587    4.267150   19.958264    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103139    8.885481   19.974502    ( 0.0000,  0.0000,  0.0000)
  68 O      4.921106    2.116884   21.044314    ( 0.0000,  0.0000,  0.0000)
  69 O      0.108981    6.803207   21.090617    ( 0.0000,  0.0000,  0.0000)
  70 O      3.829172    8.970294   19.944397    ( 0.0000,  0.0000,  0.0000)
  71 O      1.170112    4.497365   20.017099    ( 0.0000,  0.0000,  0.0000)
  72 O      5.167661    6.648292   20.839213    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:18:28  -2.22   +inf  -267.144984    4             
iter:   2  01:18:46  -2.99  -2.41  -267.067014    3             
iter:   3  01:19:04  -3.80  -2.50  -266.921222    3             
iter:   4  01:19:21  -3.82  -2.81  -266.897400    4             
iter:   5  01:19:39  -3.98  -2.93  -266.892738    3             
iter:   6  01:19:57  -4.53  -2.99  -266.887092    3             
iter:   7  01:20:15  -4.06  -3.21  -266.886121    3             
iter:   8  01:20:32  -5.34  -3.25  -266.883855    3             
iter:   9  01:20:50  -4.60  -3.36  -266.882467    3             
iter:  10  01:21:08  -5.72  -3.75  -266.881610    2             
iter:  11  01:21:25  -5.31  -3.93  -266.881953    2             
iter:  12  01:21:43  -6.89  -4.03  -266.881815    2             
iter:  13  01:22:01  -5.70  -4.14  -266.881513    2             
iter:  14  01:22:19  -6.93  -4.41  -266.881528    2             
iter:  15  01:22:36  -7.02  -4.45  -266.881515    2             
iter:  16  01:22:54  -7.19  -4.46  -266.881530    2             
iter:  17  01:23:12  -7.33  -4.62  -266.881499    2             
iter:  18  01:23:29  -8.12  -4.93  -266.881499    2             

Converged after 18 iterations.

Dipole moment: (23.506417, -3.754245, 0.148324) |e|*Ang

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

Kinetic:       -623.329906
Potential:     +467.198385
External:        +0.000000
XC:            -121.411209
Entropy (-ST):   -0.555055
Local:          +10.938759
--------------------------
Free energy:   -267.159026
Extrapolated:  -266.881499

Fermi level: -2.20298

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.45185    0.23084
  0   295     -2.41655    0.22358
  0   296     -2.39222    0.21726
  0   297     -2.24201    0.14909

  1   294     -2.50269    0.23811
  1   295     -2.47985    0.23524
  1   296     -2.44165    0.22895
  1   297     -2.34841    0.20266


No gap

Forces in eV/Ang:
  0 Cu    0.00078   -0.00222    0.04104
  1 Cu    0.00359    0.00157    0.04196
  2 Cu    0.00078   -0.00172    0.04460
  3 Cu    0.00040    0.00254    0.04575
  4 Cu    0.00219    0.00035    0.01907
  5 Cu    0.00355    0.00474    0.02672
  6 Cu    0.00059   -0.00260    0.01969
  7 Cu   -0.00139    0.00187    0.03124
  8 Cu    0.00178    0.00113   -0.01884
  9 Cu    0.00302   -0.00260   -0.01364
 10 Cu    0.00169   -0.00201   -0.02249
 11 Cu   -0.00240   -0.00412   -0.00660
 12 Cu    0.00243   -0.01291   -0.01729
 13 Cu   -0.00463   -0.01234    0.00161
 14 Cu   -0.00593   -0.01439   -0.01902
 15 Cu    0.00143   -0.00955   -0.01535
 16 Cu    0.00055   -0.00009    0.04534
 17 Cu    0.00209    0.00210    0.03779
 18 Cu    0.00054    0.00344    0.04253
 19 Cu   -0.00177    0.00286    0.04404
 20 Cu    0.00295   -0.00664    0.01783
 21 Cu    0.00495    0.00050    0.02271
 22 Cu   -0.00245    0.00372    0.02240
 23 Cu   -0.00252    0.00072    0.00907
 24 Cu   -0.00322    0.00399    0.00502
 25 Cu    0.00125   -0.00022    0.01139
 26 Cu   -0.00010   -0.00013   -0.00152
 27 Cu    0.00814    0.00777   -0.01110
 28 Cu    0.00320    0.01075   -0.01335
 29 Cu   -0.00117    0.00956   -0.02605
 30 Cu   -0.00024    0.00112    0.04562
 31 Cu   -0.00252    0.00177    0.04372
 32 Cu    0.00189    0.00072    0.03229
 33 Cu   -0.00034   -0.00120    0.01496
 34 Cu   -0.00347    0.00043   -0.01704
 35 Cu    0.00087   -0.00339   -0.00682
 36 Cu    0.00378   -0.00907   -0.02785
 37 Cu    0.00539   -0.01200   -0.02698
 38 Cu    0.00042    0.00334    0.04624
 39 Cu    0.00098    0.00206    0.04619
 40 Cu   -0.00484   -0.00072    0.01703
 41 Cu    0.00579    0.00268    0.01273
 42 Cu    0.00045   -0.00260    0.01838
 43 Cu    0.00226    0.00092   -0.00322
 44 Cu    0.00257    0.00282   -0.00570
 45 Cu   -0.00753    0.00986   -0.00510
 46 Cu   -0.00527    0.00912   -0.01621
 47 Cu    0.00437    0.00905   -0.02922
 48 H    -0.04002    0.05984   -0.02838
 49 H    -0.00778   -0.00719    0.06416
 50 H    -0.02369    0.00751    0.00590
 51 H     0.02275   -0.01765   -0.03441
 52 H    -0.04140   -0.06445    0.12789
 53 H    -0.06029   -0.20731   -0.08255
 54 H     0.03460   -0.02810    0.19213
 55 H     0.01499    0.08627    0.04358
 56 H    -0.06126   -0.07722    0.00342
 57 H     0.10702    0.00063   -0.05129
 58 H     0.10909    0.13181   -0.01024
 59 H     0.03165   -0.00808   -0.07471
 60 H     0.00449    0.03606    0.11427
 61 H     0.01138    0.11008   -0.17437
 62 H     0.05220    0.01801   -0.02478
 63 H     0.01009    0.08593    0.11309
 64 H     0.12322   -0.10775    0.07071
 65 O     0.01184   -0.18551    0.04907
 66 O    -0.01067    0.00858   -0.06303
 67 O    -0.05758   -0.12525    0.16164
 68 O     0.05761    0.02128   -0.19751
 69 O    -0.04689    0.12728    0.00913
 70 O    -0.15128    0.03834   -0.03506
 71 O     0.05373    0.05830   -0.41664
 72 O    -0.28444   -0.09348   -0.08935

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.164801    1.481844   14.206436    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448436    3.704598   14.204059    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735575    1.482702   14.206481    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021994    3.704569   14.206220    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.306336    4.441752   16.327316    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022251    2.221900   16.329433    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.734753    4.445749   16.308810    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450716    2.221174   16.321939    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733931    5.932780   14.204712    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022580    8.157319   14.206545    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305242    5.929700   14.212567    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588890    8.157960   14.207493    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594184    6.671666   16.315113    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306255    8.902764   16.320998    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018294    6.672432   16.314358    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305094    1.479842   14.206850    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589374    3.705141   14.205912    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164296    4.445103   16.314581    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.590621    2.221424   16.320703    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165275    5.931296   14.205822    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449166    8.157031   14.202149    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734782    8.899456   16.304392    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448382    6.672042   16.318169    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165269    8.899773   16.306125    ( 0.0000,  0.0000,  0.0000)
  48 H      0.161371    1.358360   20.057612    ( 0.0000,  0.0000,  0.0000)
  49 H      7.155261    2.276102   18.972408    ( 0.0000,  0.0000,  0.0000)
  50 H      5.896594    2.119184   20.656730    ( 0.0000,  0.0000,  0.0000)
  51 H      2.869072    4.315116   20.056243    ( 0.0000,  0.0000,  0.0000)
  52 H      4.017517    4.240362   18.975360    ( 0.0000,  0.0000,  0.0000)
  53 H      0.621291    3.659016   20.166458    ( 0.0000,  0.0000,  0.0000)
  54 H      1.023199    4.649044   19.031895    ( 0.0000,  0.0000,  0.0000)
  55 H      4.441036    1.277748   20.583258    ( 0.0000,  0.0000,  0.0000)
  56 H      4.473320    2.984972   20.619256    ( 0.0000,  0.0000,  0.0000)
  57 H      0.485926    5.945135   20.748978    ( 0.0000,  0.0000,  0.0000)
  58 H      6.815123    6.734735   20.970602    ( 0.0000,  0.0000,  0.0000)
  59 H      2.798011    8.941668   20.045607    ( 0.0000,  0.0000,  0.0000)
  60 H      3.962912    8.995056   18.951434    ( 0.0000,  0.0000,  0.0000)
  61 H      0.691635    8.022496   20.448984    ( 0.0000,  0.0000,  0.0000)
  62 H      0.967574    8.663667   19.001891    ( 0.0000,  0.0000,  0.0000)
  63 H      4.710807    5.831610   20.468102    ( 0.0000,  0.0000,  0.0000)
  64 H      4.648554    7.419884   20.490313    ( 0.0000,  0.0000,  0.0000)
  65 O      7.318760    2.213130   19.969208    ( 0.0000,  0.0000,  0.0000)
  66 O      3.875046    4.278872   19.958316    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100152    8.886963   19.984811    ( 0.0000,  0.0000,  0.0000)
  68 O      4.931289    2.116175   21.029254    ( 0.0000,  0.0000,  0.0000)
  69 O      0.113856    6.813884   21.100886    ( 0.0000,  0.0000,  0.0000)
  70 O      3.817930    8.971428   19.951157    ( 0.0000,  0.0000,  0.0000)
  71 O      1.179178    4.489408   19.984557    ( 0.0000,  0.0000,  0.0000)
  72 O      5.157189    6.638487   20.841002    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:24:00  -2.96   +inf  -266.911220    4             
iter:   2  01:24:18  -4.16  -2.90  -266.899392    2             
iter:   3  01:24:36  -4.62  -2.97  -266.893976    3             
iter:   4  01:24:53  -3.81  -3.03  -266.879845    3             
iter:   5  01:25:11  -4.70  -3.18  -266.872877    3             
iter:   6  01:25:29  -4.80  -3.40  -266.872162    3             
iter:   7  01:25:46  -5.18  -3.60  -266.872068    3             
iter:   8  01:26:04  -5.63  -3.72  -266.871917    2             
iter:   9  01:26:22  -5.36  -3.74  -266.871357    3             
iter:  10  01:26:39  -6.70  -3.98  -266.871316    2             
iter:  11  01:26:57  -6.48  -4.08  -266.871237    2             
iter:  12  01:27:15  -6.31  -4.09  -266.871225    2             
iter:  13  01:27:33  -6.71  -4.32  -266.871270    2             
iter:  14  01:27:50  -7.25  -4.47  -266.871251    2             
iter:  15  01:28:08  -6.69  -4.55  -266.871266    2             
iter:  16  01:28:26  -7.74  -4.73  -266.871270    2             

Converged after 16 iterations.

Dipole moment: (23.371375, -4.480036, 0.135006) |e|*Ang

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

Kinetic:       -621.324414
Potential:     +465.699229
External:        +0.000000
XC:            -121.910041
Entropy (-ST):   -0.554865
Local:          +10.941388
--------------------------
Free energy:   -267.148703
Extrapolated:  -266.871270

Fermi level: -2.21221

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.45983    0.23061
  0   295     -2.42529    0.22346
  0   296     -2.40117    0.21718
  0   297     -2.25063    0.14872

  1   294     -2.51126    0.23804
  1   295     -2.49060    0.23545
  1   296     -2.45038    0.22886
  1   297     -2.35684    0.20235


No gap

Forces in eV/Ang:
  0 Cu    0.00078   -0.00181    0.04238
  1 Cu    0.00366    0.00147    0.04266
  2 Cu    0.00067   -0.00155    0.04560
  3 Cu    0.00055    0.00203    0.04562
  4 Cu    0.00372    0.00261    0.00654
  5 Cu    0.00294    0.00243    0.01138
  6 Cu    0.00058   -0.00039    0.01028
  7 Cu    0.00013   -0.00267    0.01843
  8 Cu    0.00474    0.00316   -0.01296
  9 Cu    0.00450   -0.00265   -0.00550
 10 Cu    0.00273    0.00339   -0.00199
 11 Cu   -0.00040   -0.00065    0.00270
 12 Cu   -0.00293   -0.00659   -0.00762
 13 Cu   -0.00171   -0.00190    0.00245
 14 Cu    0.00505   -0.00530   -0.01322
 15 Cu    0.00563    0.00072   -0.01006
 16 Cu    0.00037   -0.00030    0.04743
 17 Cu    0.00191    0.00223    0.04048
 18 Cu    0.00104    0.00313    0.04410
 19 Cu   -0.00150    0.00288    0.04673
 20 Cu    0.00168   -0.00901    0.01958
 21 Cu    0.00651    0.00412    0.02476
 22 Cu   -0.00553    0.00597    0.02255
 23 Cu    0.00294   -0.00243    0.00092
 24 Cu   -0.00064   -0.00113   -0.00373
 25 Cu   -0.00016   -0.00289   -0.00450
 26 Cu   -0.00458   -0.00534   -0.00976
 27 Cu   -0.00233    0.00240   -0.00108
 28 Cu   -0.00393   -0.00223   -0.00103
 29 Cu    0.00075    0.00117   -0.00811
 30 Cu   -0.00015    0.00144    0.04700
 31 Cu   -0.00277    0.00143    0.04424
 32 Cu    0.00098   -0.00264    0.01936
 33 Cu   -0.00161    0.00051    0.00262
 34 Cu   -0.00708    0.00456   -0.00479
 35 Cu   -0.00333    0.00314   -0.00725
 36 Cu   -0.00043   -0.00535   -0.02557
 37 Cu   -0.00330    0.00175   -0.00804
 38 Cu    0.00012    0.00309    0.04721
 39 Cu    0.00093    0.00232    0.04806
 40 Cu   -0.00627   -0.00154    0.01254
 41 Cu    0.00843    0.00096    0.01074
 42 Cu    0.00208    0.00040    0.01400
 43 Cu   -0.00183   -0.00108   -0.00640
 44 Cu    0.00489   -0.00231   -0.00738
 45 Cu    0.00404    0.00181    0.00275
 46 Cu    0.00287    0.00289   -0.00801
 47 Cu    0.00002   -0.00250   -0.00053
 48 H     0.19770   -0.29798    0.01926
 49 H     0.06863   -0.05906    0.34371
 50 H     0.32977    0.00144   -0.12056
 51 H    -0.34160    0.05070   -0.03606
 52 H     0.00884   -0.03676   -0.25429
 53 H     0.17653    0.15457   -0.14824
 54 H    -0.10813    0.14570   -0.85206
 55 H     0.00700   -0.01017    0.01203
 56 H     0.11594   -0.19506    0.08649
 57 H    -0.09564    0.34603    0.10908
 58 H     0.14971    0.03359    0.03647
 59 H    -0.14547   -0.03068   -0.03293
 60 H    -0.07200    0.00753    0.35730
 61 H    -0.06059   -0.11372    0.16238
 62 H     0.16064    0.24644    0.64590
 63 H    -0.05678    0.03809    0.03299
 64 H     0.00619   -0.08081    0.01818
 65 O    -0.27404    0.31715   -0.36913
 66 O     0.33588   -0.16525    0.30618
 67 O    -0.01529   -0.08521   -0.92468
 68 O    -0.54229    0.29613    0.01140
 69 O     0.05049   -0.35748   -0.23459
 70 O     0.19012    0.06982   -0.31987
 71 O    -0.13708   -0.44462    0.88767
 72 O    -0.02728   -0.01364    0.02003

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.164970    1.481805   14.208612    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448340    3.704722   14.205870    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735434    1.483029   14.209334    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022061    3.704950   14.207400    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305959    4.443059   16.329133    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022590    2.223169   16.329629    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735467    4.447215   16.310477    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450727    2.222317   16.323740    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734215    5.932664   14.204268    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022738    8.156894   14.206253    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305061    5.929693   14.211286    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588830    8.157751   14.207712    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593204    6.670985   16.316326    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305719    8.901371   16.322571    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018387    6.671576   16.316958    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305090    1.480034   14.208986    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589247    3.705621   14.206801    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163921    4.446011   16.317324    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.590078    2.222781   16.323390    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165088    5.931166   14.206296    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449129    8.156627   14.203090    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735731    8.898341   16.305185    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449092    6.671186   16.319680    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164861    8.898668   16.309187    ( 0.0000,  0.0000,  0.0000)
  48 H      0.164265    1.362412   20.057428    ( 0.0000,  0.0000,  0.0000)
  49 H      7.157230    2.277046   18.969650    ( 0.0000,  0.0000,  0.0000)
  50 H      5.898632    2.119157   20.662222    ( 0.0000,  0.0000,  0.0000)
  51 H      2.867628    4.321775   20.056906    ( 0.0000,  0.0000,  0.0000)
  52 H      4.019994    4.248734   18.969016    ( 0.0000,  0.0000,  0.0000)
  53 H      0.620806    3.667765   20.178361    ( 0.0000,  0.0000,  0.0000)
  54 H      1.024893    4.651973   19.034014    ( 0.0000,  0.0000,  0.0000)
  55 H      4.440905    1.276764   20.583112    ( 0.0000,  0.0000,  0.0000)
  56 H      4.479611    2.983726   20.624669    ( 0.0000,  0.0000,  0.0000)
  57 H      0.480614    5.941304   20.752581    ( 0.0000,  0.0000,  0.0000)
  58 H      6.811718    6.724572   20.974948    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801614    8.938832   20.048327    ( 0.0000,  0.0000,  0.0000)
  60 H      3.958944    8.989495   18.949732    ( 0.0000,  0.0000,  0.0000)
  61 H      0.694004    8.020050   20.463683    ( 0.0000,  0.0000,  0.0000)
  62 H      0.962844    8.664638   19.008266    ( 0.0000,  0.0000,  0.0000)
  63 H      4.719605    5.835564   20.462802    ( 0.0000,  0.0000,  0.0000)
  64 H      4.645941    7.421225   20.487080    ( 0.0000,  0.0000,  0.0000)
  65 O      7.315771    2.222800   19.963161    ( 0.0000,  0.0000,  0.0000)
  66 O      3.878865    4.272027   19.958286    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101896    8.886098   19.978791    ( 0.0000,  0.0000,  0.0000)
  68 O      4.925343    2.116589   21.038048    ( 0.0000,  0.0000,  0.0000)
  69 O      0.111009    6.807649   21.094890    ( 0.0000,  0.0000,  0.0000)
  70 O      3.824495    8.970766   19.947210    ( 0.0000,  0.0000,  0.0000)
  71 O      1.173885    4.494054   20.003559    ( 0.0000,  0.0000,  0.0000)
  72 O      5.163304    6.644212   20.839957    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:28:56  -3.44   +inf  -266.902133    3             
iter:   2  01:29:14  -4.73  -3.17  -266.899742    3             
iter:   3  01:29:32  -4.94  -3.27  -266.898863    3             
iter:   4  01:29:49  -4.42  -3.24  -266.895444    3             
iter:   5  01:30:07  -5.27  -3.39  -266.892768    3             
iter:   6  01:30:25  -5.34  -3.62  -266.892254    3             
iter:   7  01:30:43  -5.62  -3.82  -266.892000    3             
iter:   8  01:31:00  -6.41  -3.89  -266.891946    2             
iter:   9  01:31:18  -5.90  -3.95  -266.892049    3             
iter:  10  01:31:36  -7.34  -4.28  -266.891995    2             
iter:  11  01:31:53  -6.87  -4.39  -266.892069    2             
iter:  12  01:32:11  -6.97  -4.34  -266.891974    2             
iter:  13  01:32:29  -7.61  -4.62  -266.891973    2             

Converged after 13 iterations.

Dipole moment: (23.449901, -4.058231, 0.142867) |e|*Ang

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

Kinetic:       -622.319558
Potential:     +466.405875
External:        +0.000000
XC:            -121.638510
Entropy (-ST):   -0.554976
Local:          +10.937708
--------------------------
Free energy:   -267.169460
Extrapolated:  -266.891973

Fermi level: -2.20673

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.45505    0.23074
  0   295     -2.42013    0.22354
  0   296     -2.39588    0.21723
  0   297     -2.24554    0.14896

  1   294     -2.50618    0.23808
  1   295     -2.48425    0.23533
  1   296     -2.44520    0.22891
  1   297     -2.35183    0.20254


No gap

Forces in eV/Ang:
  0 Cu    0.00064   -0.00281    0.04118
  1 Cu    0.00348    0.00165    0.04154
  2 Cu    0.00083   -0.00236    0.04512
  3 Cu    0.00041    0.00253    0.04551
  4 Cu    0.00173    0.00096    0.01428
  5 Cu    0.00255    0.00347    0.02140
  6 Cu    0.00146   -0.00204    0.01588
  7 Cu   -0.00097   -0.00043    0.02621
  8 Cu    0.00372    0.00278   -0.01619
  9 Cu    0.00180   -0.00230   -0.00576
 10 Cu    0.00009    0.00092   -0.01348
 11 Cu   -0.00253   -0.00291   -0.00049
 12 Cu    0.00119   -0.01022   -0.01561
 13 Cu   -0.00483   -0.00623   -0.00262
 14 Cu   -0.00301   -0.01048   -0.02185
 15 Cu    0.00235   -0.00431   -0.01844
 16 Cu    0.00057    0.00058    0.04523
 17 Cu    0.00221    0.00198    0.03844
 18 Cu    0.00053    0.00403    0.04209
 19 Cu   -0.00176    0.00265    0.04422
 20 Cu    0.00335   -0.00733    0.01805
 21 Cu    0.00550    0.00238    0.02249
 22 Cu   -0.00265    0.00509    0.02241
 23 Cu   -0.00284   -0.00122    0.00768
 24 Cu   -0.00255    0.00195   -0.00001
 25 Cu    0.00255   -0.00156    0.00573
 26 Cu   -0.00006   -0.00254   -0.00646
 27 Cu    0.00599    0.00384   -0.00848
 28 Cu    0.00111    0.00524   -0.00975
 29 Cu   -0.00156    0.00391   -0.01934
 30 Cu   -0.00016    0.00048    0.04588
 31 Cu   -0.00243    0.00184    0.04379
 32 Cu    0.00248   -0.00110    0.02772
 33 Cu   -0.00065   -0.00068    0.01098
 34 Cu   -0.00364    0.00240   -0.01257
 35 Cu    0.00191   -0.00039   -0.00426
 36 Cu    0.00259   -0.00766   -0.03266
 37 Cu    0.00405   -0.00463   -0.02238
 38 Cu    0.00042    0.00405    0.04627
 39 Cu    0.00086    0.00199    0.04633
 40 Cu   -0.00538   -0.00086    0.01570
 41 Cu    0.00591    0.00237    0.01160
 42 Cu    0.00014   -0.00100    0.01676
 43 Cu    0.00127   -0.00092   -0.00174
 44 Cu    0.00208    0.00040   -0.00726
 45 Cu   -0.00520    0.00668   -0.00404
 46 Cu   -0.00288    0.00567   -0.01519
 47 Cu    0.00419    0.00407   -0.01686
 48 H     0.05541   -0.08281   -0.00642
 49 H     0.02393   -0.02729    0.18137
 50 H     0.11847    0.00405   -0.04406
 51 H    -0.12834    0.01247   -0.03711
 52 H    -0.02225   -0.05064   -0.02941
 53 H     0.04033   -0.05297   -0.11081
 54 H    -0.01546    0.03739   -0.21887
 55 H     0.01243    0.04610    0.02940
 56 H     0.01230   -0.12631    0.03692
 57 H     0.02238    0.14635    0.01320
 58 H     0.12441    0.09122    0.00840
 59 H    -0.04019   -0.01716   -0.05577
 60 H    -0.02734    0.02443    0.21536
 61 H    -0.01548    0.02353   -0.03192
 62 H     0.10019    0.11534    0.26425
 63 H    -0.01805    0.06532    0.08001
 64 H     0.07364   -0.09743    0.04963
 65 O    -0.10064    0.01009   -0.12638
 66 O     0.12830   -0.07819    0.07496
 67 O    -0.04725   -0.12958   -0.28551
 68 O    -0.17393    0.12282   -0.12080
 69 O    -0.00983   -0.07130   -0.09706
 70 O    -0.01073    0.05551   -0.15690
 71 O    -0.03650   -0.14133    0.06967
 72 O    -0.18550   -0.05342   -0.03841

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.164938    1.482375   14.201030    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448735    3.704274   14.200361    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735650    1.482471   14.200443    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021460    3.703911   14.203994    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.306951    4.439029   16.321725    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.021093    2.219549   16.328093    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733116    4.442713   16.303823    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450752    2.219259   16.317131    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733125    5.932993   14.205897    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021906    8.158519   14.206723    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305748    5.929855   14.214519    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589043    8.158325   14.206142    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.596206    6.673531   16.311487    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307164    8.905782   16.316827    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017896    6.674572   16.307565    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304673    1.480125   14.201888    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589823    3.704556   14.203694    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165171    4.443201   16.306777    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591907    2.219068   16.313955    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165673    5.931604   14.204574    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449355    8.157944   14.199819    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.732564    8.902182   16.302840    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446972    6.674369   16.313711    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166330    8.902303   16.299992    ( 0.0000,  0.0000,  0.0000)
  48 H      0.162852    1.338774   20.072162    ( 0.0000,  0.0000,  0.0000)
  49 H      7.156862    2.265981   19.000359    ( 0.0000,  0.0000,  0.0000)
  50 H      5.909108    2.116845   20.640257    ( 0.0000,  0.0000,  0.0000)
  51 H      2.861748    4.302781   20.063954    ( 0.0000,  0.0000,  0.0000)
  52 H      4.008331    4.221171   18.987418    ( 0.0000,  0.0000,  0.0000)
  53 H      0.629967    3.638497   20.150567    ( 0.0000,  0.0000,  0.0000)
  54 H      1.030778    4.639043   19.013817    ( 0.0000,  0.0000,  0.0000)
  55 H      4.437122    1.279992   20.585771    ( 0.0000,  0.0000,  0.0000)
  56 H      4.461812    2.978141   20.610772    ( 0.0000,  0.0000,  0.0000)
  57 H      0.500345    5.975084   20.743873    ( 0.0000,  0.0000,  0.0000)
  58 H      6.832704    6.766034   20.961299    ( 0.0000,  0.0000,  0.0000)
  59 H      2.783245    8.947541   20.050115    ( 0.0000,  0.0000,  0.0000)
  60 H      3.952765    9.002192   18.982932    ( 0.0000,  0.0000,  0.0000)
  61 H      0.683923    8.026796   20.430052    ( 0.0000,  0.0000,  0.0000)
  62 H      0.991515    8.691883   19.027539    ( 0.0000,  0.0000,  0.0000)
  63 H      4.692162    5.826867   20.492646    ( 0.0000,  0.0000,  0.0000)
  64 H      4.653572    7.415155   20.507142    ( 0.0000,  0.0000,  0.0000)
  65 O      7.307508    2.202758   19.975785    ( 0.0000,  0.0000,  0.0000)
  66 O      3.883477    4.278940   19.973514    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097549    8.889744   19.976643    ( 0.0000,  0.0000,  0.0000)
  68 O      4.918012    2.120501   21.005666    ( 0.0000,  0.0000,  0.0000)
  69 O      0.124639    6.820370   21.096030    ( 0.0000,  0.0000,  0.0000)
  70 O      3.797352    8.977042   19.950807    ( 0.0000,  0.0000,  0.0000)
  71 O      1.188656    4.465453   19.979089    ( 0.0000,  0.0000,  0.0000)
  72 O      5.141954    6.630773   20.845272    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:32:59  -2.50   +inf  -267.233412    4             
iter:   2  01:33:17  -2.98  -2.40  -267.115646    3             
iter:   3  01:33:35  -3.80  -2.49  -266.943455    3             
iter:   4  01:33:52  -3.37  -2.81  -266.895769    4             
iter:   5  01:34:10  -4.15  -2.88  -266.878878    3             
iter:   6  01:34:28  -4.18  -2.98  -266.872785    3             
iter:   7  01:34:45  -4.21  -3.26  -266.870435    3             
iter:   8  01:35:03  -5.18  -3.33  -266.870190    3             
iter:   9  01:35:21  -5.27  -3.37  -266.867841    2             
iter:  10  01:35:38  -5.83  -3.56  -266.868283    3             
iter:  11  01:35:56  -5.28  -3.53  -266.867099    3             
iter:  12  01:36:14  -5.96  -3.91  -266.866748    2             
iter:  13  01:36:31  -5.76  -4.00  -266.866588    2             
iter:  14  01:36:49  -6.67  -4.17  -266.866649    2             
iter:  15  01:37:06  -6.92  -4.32  -266.866662    2             
iter:  16  01:37:24  -6.84  -4.47  -266.866638    2             
iter:  17  01:37:42  -7.68  -4.60  -266.866628    2             

Converged after 17 iterations.

Dipole moment: (22.627322, -5.580715, 0.179094) |e|*Ang

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

Kinetic:       -615.566943
Potential:     +461.504231
External:        +0.000000
XC:            -123.450310
Entropy (-ST):   -0.554574
Local:          +10.923680
--------------------------
Free energy:   -267.143915
Extrapolated:  -266.866628

Fermi level: -2.17631

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.42256    0.23037
  0   295     -2.38831    0.22321
  0   296     -2.36503    0.21711
  0   297     -2.21360    0.14804

  1   294     -2.47441    0.23793
  1   295     -2.45673    0.23572
  1   296     -2.41359    0.22868
  1   297     -2.32078    0.20229


No gap

Forces in eV/Ang:
  0 Cu    0.00074   -0.00238    0.04043
  1 Cu    0.00318    0.00184    0.04066
  2 Cu    0.00074   -0.00214    0.04332
  3 Cu    0.00068    0.00295    0.04403
  4 Cu    0.00355    0.00440   -0.00882
  5 Cu    0.00173    0.00071   -0.00462
  6 Cu    0.00121    0.00162   -0.00196
  7 Cu    0.00049   -0.00611    0.00480
  8 Cu    0.00532    0.00090   -0.00248
  9 Cu    0.00185   -0.00459   -0.00199
 10 Cu    0.00054    0.00442    0.02180
 11 Cu    0.00255    0.00050    0.00704
 12 Cu   -0.00384    0.00323   -0.00202
 13 Cu    0.00174    0.00702   -0.00830
 14 Cu    0.00981    0.00690   -0.00754
 15 Cu    0.00349    0.00982   -0.00497
 16 Cu    0.00052    0.00041    0.04449
 17 Cu    0.00224    0.00162    0.03786
 18 Cu    0.00050    0.00358    0.04209
 19 Cu   -0.00171    0.00226    0.04354
 20 Cu    0.00096   -0.01025    0.02032
 21 Cu    0.00611    0.00645    0.02399
 22 Cu   -0.00599    0.00720    0.01925
 23 Cu    0.00485   -0.00360   -0.01452
 24 Cu    0.00112   -0.00226   -0.01253
 25 Cu   -0.00041   -0.00355   -0.02504
 26 Cu   -0.00419   -0.00408   -0.01373
 27 Cu   -0.00978   -0.00615    0.00436
 28 Cu   -0.00750   -0.01533    0.00296
 29 Cu    0.00183   -0.00673    0.00837
 30 Cu   -0.00021    0.00057    0.04458
 31 Cu   -0.00245    0.00208    0.04248
 32 Cu    0.00172   -0.00464    0.00669
 33 Cu   -0.00192    0.00259   -0.01193
 34 Cu   -0.00496    0.00437    0.01105
 35 Cu   -0.00443    0.00450   -0.01240
 36 Cu   -0.00331    0.00327   -0.00427
 37 Cu   -0.00510    0.01158   -0.00183
 38 Cu    0.00056    0.00383    0.04488
 39 Cu    0.00075    0.00152    0.04507
 40 Cu   -0.00593   -0.00146    0.00647
 41 Cu    0.00851   -0.00057    0.00822
 42 Cu    0.00298    0.00270    0.00733
 43 Cu   -0.00367   -0.00047   -0.01253
 44 Cu    0.00344   -0.00405   -0.00544
 45 Cu    0.01105   -0.00900   -0.00686
 46 Cu    0.00846   -0.00664    0.00084
 47 Cu   -0.00344   -0.00969    0.00941
 48 H    -0.03606    0.04661   -0.04806
 49 H    -0.09373   -0.01026   -0.55457
 50 H    -0.14906    0.04474    0.00452
 51 H     0.08858    0.05690   -0.01968
 52 H     0.08127    0.00353   -0.20004
 53 H     0.09614    0.08222   -0.08956
 54 H     0.00128    0.02542   -0.24412
 55 H    -0.12222   -0.11734   -0.10252
 56 H    -0.00833    0.13210   -0.08823
 57 H     0.04317   -0.31787   -0.13107
 58 H    -0.07152   -0.19190    0.01753
 59 H    -0.22237   -0.03636   -0.04855
 60 H     0.06204    0.01563   -0.80293
 61 H    -0.04152   -0.19879    0.26298
 62 H    -0.06252   -0.10653   -1.01034
 63 H    -0.23820   -0.19862   -0.16305
 64 H    -0.31365    0.20611   -0.18160
 65 O     0.12529   -0.15029    0.58445
 66 O    -0.27388   -0.15658    0.15071
 67 O     0.14547    0.36736    0.71209
 68 O     0.34621    0.02404    0.34149
 69 O     0.02605    0.39251    0.01727
 70 O     0.24400   -0.01075    0.88095
 71 O    -0.16357   -0.08460    0.27111
 72 O     0.60846    0.02333    0.37535

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.164958    1.482014   14.205825    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448485    3.704558   14.203845    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735513    1.482824   14.206066    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021840    3.704568   14.206148    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.306324    4.441578   16.326410    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022040    2.221839   16.329064    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.734603    4.445560   16.308031    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450736    2.221193   16.321311    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733814    5.932785   14.204867    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022432    8.157491   14.206426    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305313    5.929752   14.212474    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588909    8.157962   14.207135    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594308    6.671921   16.314547    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306250    8.902992   16.320460    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018207    6.672677   16.313506    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304937    1.480068   14.206377    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589459    3.705230   14.205659    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164380    4.444978   16.313447    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.590750    2.221416   16.319922    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165303    5.931327   14.205663    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449212    8.157111   14.201888    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734567    8.899753   16.304323    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448313    6.672356   16.317486    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165401    8.900004   16.305807    ( 0.0000,  0.0000,  0.0000)
  48 H      0.163746    1.353723   20.062844    ( 0.0000,  0.0000,  0.0000)
  49 H      7.157095    2.272979   18.980938    ( 0.0000,  0.0000,  0.0000)
  50 H      5.902483    2.118307   20.654148    ( 0.0000,  0.0000,  0.0000)
  51 H      2.865467    4.314794   20.059497    ( 0.0000,  0.0000,  0.0000)
  52 H      4.015707    4.238602   18.975780    ( 0.0000,  0.0000,  0.0000)
  53 H      0.624173    3.657007   20.168144    ( 0.0000,  0.0000,  0.0000)
  54 H      1.027056    4.647220   19.026590    ( 0.0000,  0.0000,  0.0000)
  55 H      4.439514    1.277951   20.584089    ( 0.0000,  0.0000,  0.0000)
  56 H      4.473069    2.981673   20.619561    ( 0.0000,  0.0000,  0.0000)
  57 H      0.487867    5.953721   20.749380    ( 0.0000,  0.0000,  0.0000)
  58 H      6.819432    6.739813   20.969931    ( 0.0000,  0.0000,  0.0000)
  59 H      2.794862    8.942033   20.048984    ( 0.0000,  0.0000,  0.0000)
  60 H      3.956672    8.994162   18.961935    ( 0.0000,  0.0000,  0.0000)
  61 H      0.690298    8.022529   20.451321    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973383    8.674653   19.015350    ( 0.0000,  0.0000,  0.0000)
  63 H      4.709518    5.832367   20.473772    ( 0.0000,  0.0000,  0.0000)
  64 H      4.648746    7.418994   20.494454    ( 0.0000,  0.0000,  0.0000)
  65 O      7.312734    2.215433   19.967801    ( 0.0000,  0.0000,  0.0000)
  66 O      3.880561    4.274568   19.963883    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100298    8.887438   19.978002    ( 0.0000,  0.0000,  0.0000)
  68 O      4.922648    2.118027   21.026145    ( 0.0000,  0.0000,  0.0000)
  69 O      0.116019    6.812325   21.095309    ( 0.0000,  0.0000,  0.0000)
  70 O      3.814518    8.973073   19.948532    ( 0.0000,  0.0000,  0.0000)
  71 O      1.179314    4.483541   19.994564    ( 0.0000,  0.0000,  0.0000)
  72 O      5.155456    6.639272   20.841911    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:38:12  -2.87   +inf  -267.001037    4             
iter:   2  01:38:30  -3.57  -2.68  -266.974549    3             
iter:   3  01:38:48  -4.31  -2.75  -266.930552    3             
iter:   4  01:39:05  -3.74  -3.00  -266.918052    4             
iter:   5  01:39:23  -4.42  -3.09  -266.908975    3             
iter:   6  01:39:41  -4.58  -3.23  -266.907596    3             
iter:   7  01:39:58  -4.71  -3.49  -266.905681    3             
iter:   8  01:40:16  -5.45  -3.53  -266.905346    3             
iter:   9  01:40:34  -5.10  -3.63  -266.905317    3             
iter:  10  01:40:52  -6.33  -3.88  -266.905000    3             
iter:  11  01:41:09  -6.12  -4.03  -266.905110    2             
iter:  12  01:41:27  -6.04  -4.00  -266.904932    3             
iter:  13  01:41:45  -6.91  -4.23  -266.904956    2             
iter:  14  01:42:02  -6.70  -4.41  -266.904890    2             
iter:  15  01:42:20  -7.07  -4.53  -266.904867    2             
iter:  16  01:42:38  -7.26  -4.64  -266.904867    2             
iter:  17  01:42:55  -7.70  -4.90  -266.904861    2             

Converged after 17 iterations.

Dipole moment: (23.138530, -4.619968, 0.155595) |e|*Ang

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

Kinetic:       -620.123134
Potential:     +464.842201
External:        +0.000000
XC:            -122.283681
Entropy (-ST):   -0.554793
Local:          +10.937150
--------------------------
Free energy:   -267.182257
Extrapolated:  -266.904861

Fermi level: -2.19613

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.44363    0.23059
  0   295     -2.40896    0.22341
  0   296     -2.38512    0.21718
  0   297     -2.23433    0.14859

  1   294     -2.49505    0.23802
  1   295     -2.47477    0.23548
  1   296     -2.43415    0.22883
  1   297     -2.34085    0.20239


No gap

Forces in eV/Ang:
  0 Cu    0.00110   -0.00241    0.04037
  1 Cu    0.00360    0.00096    0.04108
  2 Cu    0.00060   -0.00212    0.04355
  3 Cu    0.00079    0.00192    0.04444
  4 Cu    0.00353    0.00254    0.00600
  5 Cu    0.00288    0.00230    0.01083
  6 Cu    0.00068   -0.00041    0.00988
  7 Cu    0.00002   -0.00264    0.01786
  8 Cu    0.00338    0.00248   -0.01156
  9 Cu    0.00297   -0.00163   -0.00624
 10 Cu    0.00208    0.00268   -0.00093
 11 Cu    0.00043    0.00005    0.00143
 12 Cu   -0.00132   -0.00455   -0.00810
 13 Cu   -0.00131   -0.00148   -0.00430
 14 Cu    0.00331   -0.00337   -0.01129
 15 Cu    0.00360    0.00120   -0.01241
 16 Cu    0.00032    0.00021    0.04512
 17 Cu    0.00183    0.00261    0.03785
 18 Cu    0.00096    0.00360    0.04222
 19 Cu   -0.00156    0.00332    0.04398
 20 Cu    0.00176   -0.00868    0.01938
 21 Cu    0.00608    0.00405    0.02464
 22 Cu   -0.00495    0.00595    0.02238
 23 Cu    0.00226   -0.00256   -0.00157
 24 Cu   -0.00031   -0.00141   -0.00456
 25 Cu    0.00015   -0.00296   -0.00602
 26 Cu   -0.00338   -0.00461   -0.00899
 27 Cu   -0.00148   -0.00011   -0.00288
 28 Cu   -0.00306   -0.00268   -0.00549
 29 Cu    0.00059    0.00019   -0.00675
 30 Cu   -0.00042    0.00078    0.04485
 31 Cu   -0.00295    0.00114    0.04291
 32 Cu    0.00112   -0.00251    0.01925
 33 Cu   -0.00156    0.00071    0.00236
 34 Cu   -0.00503    0.00376   -0.00392
 35 Cu   -0.00266    0.00291   -0.00813
 36 Cu   -0.00044   -0.00275   -0.01783
 37 Cu   -0.00127    0.00125   -0.01457
 38 Cu    0.00026    0.00376    0.04556
 39 Cu    0.00103    0.00260    0.04561
 40 Cu   -0.00596   -0.00132    0.01221
 41 Cu    0.00797    0.00090    0.01056
 42 Cu    0.00192    0.00048    0.01407
 43 Cu   -0.00151   -0.00099   -0.00671
 44 Cu    0.00350   -0.00267   -0.00643
 45 Cu    0.00306    0.00035   -0.00803
 46 Cu    0.00205    0.00038   -0.00838
 47 Cu    0.00013   -0.00135   -0.01152
 48 H     0.02207   -0.03652   -0.02211
 49 H    -0.01910   -0.02248   -0.07668
 50 H     0.01690    0.01988   -0.02624
 51 H    -0.05017    0.02612   -0.03163
 52 H     0.01660   -0.03184   -0.09703
 53 H     0.06063   -0.00472   -0.10425
 54 H    -0.01011    0.03233   -0.23095
 55 H    -0.03622   -0.01009   -0.02008
 56 H     0.00626   -0.03366   -0.00999
 57 H     0.02833   -0.02094   -0.03623
 58 H     0.04943   -0.01375    0.01121
 59 H    -0.10713   -0.02444   -0.05441
 60 H    -0.00184    0.01956   -0.13777
 61 H    -0.02490   -0.05728    0.07622
 62 H     0.03649    0.03402   -0.17854
 63 H    -0.09819   -0.03262   -0.00836
 64 H    -0.06856    0.00979   -0.03556
 65 O    -0.02980   -0.03321    0.11423
 66 O    -0.01187   -0.10279    0.10513
 67 O     0.02554    0.05830    0.02902
 68 O     0.00098    0.08960    0.06187
 69 O     0.00822    0.08205   -0.06812
 70 O     0.10068    0.03111    0.18747
 71 O    -0.07736   -0.13012    0.15497
 72 O     0.10155   -0.02409    0.11130

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165286    1.482192   14.203363    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448873    3.704249   14.202270    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735850    1.482790   14.204276    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021889    3.704192   14.205793    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.306533    4.440161   16.325014    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.021748    2.220639   16.328719    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.734621    4.444211   16.305615    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451179    2.220377   16.318567    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733851    5.932527   14.205245    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022344    8.157382   14.206213    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305523    5.929317   14.212888    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588591    8.157348   14.206151    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594871    6.672212   16.314143    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306307    8.903202   16.319299    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018250    6.673070   16.311583    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304413    1.480151   14.204774    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589293    3.705166   14.204400    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164535    4.444013   16.309857    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.590995    2.220550   16.316617    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165286    5.931234   14.204843    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449660    8.156903   14.200678    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734412    8.900184   16.303053    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448078    6.672792   16.315863    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165660    8.900142   16.302480    ( 0.0000,  0.0000,  0.0000)
  48 H      0.166854    1.344565   20.053496    ( 0.0000,  0.0000,  0.0000)
  49 H      7.152607    2.272819   18.978383    ( 0.0000,  0.0000,  0.0000)
  50 H      5.905478    2.122293   20.647693    ( 0.0000,  0.0000,  0.0000)
  51 H      2.858738    4.314479   20.048839    ( 0.0000,  0.0000,  0.0000)
  52 H      4.017845    4.229662   18.973427    ( 0.0000,  0.0000,  0.0000)
  53 H      0.625642    3.645545   20.144464    ( 0.0000,  0.0000,  0.0000)
  54 H      1.019887    4.655180   19.010155    ( 0.0000,  0.0000,  0.0000)
  55 H      4.440602    1.285151   20.583574    ( 0.0000,  0.0000,  0.0000)
  56 H      4.470618    2.977633   20.615384    ( 0.0000,  0.0000,  0.0000)
  57 H      0.489903    5.955053   20.746937    ( 0.0000,  0.0000,  0.0000)
  58 H      6.827955    6.742972   20.970836    ( 0.0000,  0.0000,  0.0000)
  59 H      2.790320    8.940298   20.033464    ( 0.0000,  0.0000,  0.0000)
  60 H      3.966928    9.003210   18.958747    ( 0.0000,  0.0000,  0.0000)
  61 H      0.687343    8.020109   20.447250    ( 0.0000,  0.0000,  0.0000)
  62 H      0.978050    8.669864   18.999645    ( 0.0000,  0.0000,  0.0000)
  63 H      4.697842    5.830056   20.473197    ( 0.0000,  0.0000,  0.0000)
  64 H      4.651433    7.412858   20.490320    ( 0.0000,  0.0000,  0.0000)
  65 O      7.308828    2.208760   19.970034    ( 0.0000,  0.0000,  0.0000)
  66 O      3.875430    4.267852   19.964215    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101140    8.882160   19.963871    ( 0.0000,  0.0000,  0.0000)
  68 O      4.921783    2.123533   21.023350    ( 0.0000,  0.0000,  0.0000)
  69 O      0.115317    6.813669   21.088509    ( 0.0000,  0.0000,  0.0000)
  70 O      3.819517    8.978910   19.952370    ( 0.0000,  0.0000,  0.0000)
  71 O      1.174177    4.475121   19.971621    ( 0.0000,  0.0000,  0.0000)
  72 O      5.148867    6.630027   20.848122    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:43:26  -3.32   +inf  -266.925572    3             
iter:   2  01:43:44  -4.50  -3.10  -266.919593    3             
iter:   3  01:44:01  -4.83  -3.20  -266.918092    3             
iter:   4  01:44:19  -4.57  -3.21  -266.913659    3             
iter:   5  01:44:37  -4.98  -3.41  -266.911557    3             
iter:   6  01:44:54  -5.03  -3.65  -266.911371    3             
iter:   7  01:45:12  -5.35  -3.79  -266.911012    2             
iter:   8  01:45:30  -6.07  -3.87  -266.910809    2             
iter:   9  01:45:47  -5.85  -3.99  -266.910805    2             
iter:  10  01:46:05  -7.18  -4.28  -266.910788    2             
iter:  11  01:46:23  -6.68  -4.36  -266.910864    2             
iter:  12  01:46:40  -7.12  -4.36  -266.910809    2             
iter:  13  01:46:58  -7.31  -4.54  -266.910840    2             
iter:  14  01:47:16  -7.10  -4.48  -266.910780    2             
iter:  15  01:47:33  -8.25  -4.88  -266.910783    2             

Converged after 15 iterations.

Dipole moment: (23.053481, -4.740592, 0.144954) |e|*Ang

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

Kinetic:       -620.048240
Potential:     +464.732312
External:        +0.000000
XC:            -122.249281
Entropy (-ST):   -0.554722
Local:          +10.931786
--------------------------
Free energy:   -267.188145
Extrapolated:  -266.910783

Fermi level: -2.20430

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.45122    0.23049
  0   295     -2.41696    0.22337
  0   296     -2.39287    0.21707
  0   297     -2.24233    0.14849

  1   294     -2.50302    0.23800
  1   295     -2.48393    0.23562
  1   296     -2.44204    0.22877
  1   297     -2.34823    0.20209


No gap

Forces in eV/Ang:
  0 Cu    0.00097   -0.00239    0.04105
  1 Cu    0.00362    0.00153    0.04126
  2 Cu    0.00068   -0.00207    0.04383
  3 Cu    0.00076    0.00234    0.04442
  4 Cu    0.00439    0.00316    0.00025
  5 Cu    0.00329    0.00139    0.00434
  6 Cu    0.00032    0.00024    0.00482
  7 Cu    0.00024   -0.00432    0.01272
  8 Cu    0.00108   -0.00101   -0.00594
  9 Cu    0.00118   -0.00145   -0.00625
 10 Cu    0.00124    0.00013    0.00490
 11 Cu    0.00133   -0.00008   -0.00069
 12 Cu   -0.00222   -0.00016   -0.00601
 13 Cu    0.00073   -0.00078   -0.00532
 14 Cu    0.00433    0.00132   -0.00752
 15 Cu    0.00194    0.00036   -0.00894
 16 Cu    0.00029    0.00010    0.04574
 17 Cu    0.00181    0.00207    0.03875
 18 Cu    0.00102    0.00354    0.04264
 19 Cu   -0.00160    0.00270    0.04489
 20 Cu    0.00104   -0.00993    0.01767
 21 Cu    0.00617    0.00458    0.02401
 22 Cu   -0.00574    0.00691    0.01910
 23 Cu    0.00251   -0.00108   -0.00749
 24 Cu    0.00057   -0.00084   -0.00566
 25 Cu   -0.00083   -0.00104   -0.01077
 26 Cu   -0.00252   -0.00053   -0.00775
 27 Cu   -0.00376   -0.00122   -0.00186
 28 Cu   -0.00287   -0.00492   -0.00489
 29 Cu    0.00096   -0.00160   -0.00397
 30 Cu   -0.00035    0.00086    0.04556
 31 Cu   -0.00295    0.00167    0.04304
 32 Cu    0.00062   -0.00355    0.01410
 33 Cu   -0.00183    0.00182   -0.00477
 34 Cu   -0.00180    0.00019    0.00103
 35 Cu   -0.00195    0.00117   -0.01023
 36 Cu   -0.00035    0.00050   -0.01290
 37 Cu   -0.00229    0.00042   -0.00719
 38 Cu    0.00021    0.00365    0.04552
 39 Cu    0.00105    0.00210    0.04645
 40 Cu   -0.00609   -0.00151    0.00865
 41 Cu    0.00882   -0.00044    0.00834
 42 Cu    0.00276    0.00157    0.01077
 43 Cu   -0.00094    0.00067   -0.00842
 44 Cu    0.00200   -0.00119   -0.00494
 45 Cu    0.00414   -0.00254   -0.00505
 46 Cu    0.00357   -0.00088   -0.00636
 47 Cu   -0.00089   -0.00245   -0.00467
 48 H    -0.05435    0.05307   -0.00862
 49 H    -0.00072   -0.03641    0.11020
 50 H    -0.06721    0.01429    0.02205
 51 H    -0.01986    0.00468   -0.02789
 52 H    -0.00520   -0.01780    0.05419
 53 H     0.01816   -0.02439   -0.11728
 54 H    -0.04755    0.01868   -0.34545
 55 H    -0.07610   -0.08315   -0.02527
 56 H    -0.05508    0.11438   -0.03934
 57 H     0.00879   -0.04278   -0.05130
 58 H    -0.28912   -0.07673   -0.03622
 59 H     0.13071   -0.00087   -0.00326
 60 H    -0.01159    0.01004    0.15737
 61 H     0.01031   -0.02151   -0.01140
 62 H     0.01685    0.01095   -0.13067
 63 H    -0.08792   -0.08797   -0.01027
 64 H    -0.03849   -0.01479    0.00766
 65 O     0.04554   -0.14011   -0.10930
 66 O    -0.03733   -0.06448   -0.08130
 67 O     0.01405    0.06285    0.09147
 68 O     0.21236   -0.01241    0.11921
 69 O     0.36549    0.12682   -0.00283
 70 O    -0.15275   -0.00048   -0.16464
 71 O    -0.02737   -0.02005    0.39452
 72 O     0.09444    0.07505    0.04648

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166164    1.482511   14.197408    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449883    3.703404   14.198298    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736764    1.482751   14.200895    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022162    3.703325   14.205127    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.306809    4.436921   16.321665    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.021192    2.217863   16.327593    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735154    4.441277   16.299621    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452418    2.218594   16.311646    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734208    5.931783   14.205475    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022236    8.156947   14.205228    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305927    5.928144   14.212874    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587601    8.155770   14.203281    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.595760    6.672663   16.313357    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306141    8.903058   16.316474    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018474    6.673710   16.307226    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303026    1.480365   14.201442    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588696    3.705160   14.200749    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164806    4.441854   16.300921    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591296    2.218684   16.308680    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165135    5.931017   14.202296    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450892    8.156210   14.197557    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734556    8.900807   16.299791    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447914    6.673582   16.311862    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166129    8.900066   16.294602    ( 0.0000,  0.0000,  0.0000)
  48 H      0.169214    1.329706   20.029096    ( 0.0000,  0.0000,  0.0000)
  49 H      7.141326    2.270671   18.984581    ( 0.0000,  0.0000,  0.0000)
  50 H      5.904240    2.133288   20.636128    ( 0.0000,  0.0000,  0.0000)
  51 H      2.842724    4.315122   20.020307    ( 0.0000,  0.0000,  0.0000)
  52 H      4.023968    4.207929   18.973749    ( 0.0000,  0.0000,  0.0000)
  53 H      0.627648    3.613951   20.080257    ( 0.0000,  0.0000,  0.0000)
  54 H      0.999260    4.676606   18.955473    ( 0.0000,  0.0000,  0.0000)
  55 H      4.439549    1.299069   20.581358    ( 0.0000,  0.0000,  0.0000)
  56 H      4.463053    2.973392   20.604504    ( 0.0000,  0.0000,  0.0000)
  57 H      0.494993    5.952062   20.737186    ( 0.0000,  0.0000,  0.0000)
  58 H      6.830081    6.743124   20.971739    ( 0.0000,  0.0000,  0.0000)
  59 H      2.792879    8.935449   19.995117    ( 0.0000,  0.0000,  0.0000)
  60 H      3.992111    9.025639   18.966086    ( 0.0000,  0.0000,  0.0000)
  61 H      0.682464    8.013950   20.437859    ( 0.0000,  0.0000,  0.0000)
  62 H      0.988864    8.657313   18.952419    ( 0.0000,  0.0000,  0.0000)
  63 H      4.668502    5.823741   20.470992    ( 0.0000,  0.0000,  0.0000)
  64 H      4.657602    7.394643   20.480404    ( 0.0000,  0.0000,  0.0000)
  65 O      7.305364    2.180867   19.959174    ( 0.0000,  0.0000,  0.0000)
  66 O      3.857057    4.247709   19.953881    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103733    8.870929   19.933946    ( 0.0000,  0.0000,  0.0000)
  68 O      4.936053    2.136687   21.024975    ( 0.0000,  0.0000,  0.0000)
  69 O      0.135306    6.825761   21.071566    ( 0.0000,  0.0000,  0.0000)
  70 O      3.818420    8.991629   19.942754    ( 0.0000,  0.0000,  0.0000)
  71 O      1.159638    4.458907   19.934105    ( 0.0000,  0.0000,  0.0000)
  72 O      5.133924    6.610458   20.863147    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:48:04  -2.56   +inf  -266.949723    3             
iter:   2  01:48:22  -3.86  -2.77  -266.927932    3             
iter:   3  01:48:40  -4.09  -2.91  -266.926161    3             
iter:   4  01:48:57  -3.93  -2.88  -266.910749    3             
iter:   5  01:49:15  -4.35  -3.02  -266.899296    3             
iter:   6  01:49:33  -4.56  -3.30  -266.899112    3             
iter:   7  01:49:50  -4.81  -3.47  -266.898569    3             
iter:   8  01:50:08  -5.42  -3.66  -266.897940    3             
iter:   9  01:50:26  -5.17  -3.69  -266.897364    2             
iter:  10  01:50:44  -6.36  -3.92  -266.897389    2             
iter:  11  01:51:01  -5.99  -3.97  -266.897247    2             
iter:  12  01:51:19  -6.30  -3.99  -266.897194    2             
iter:  13  01:51:37  -6.53  -4.18  -266.897205    2             
iter:  14  01:51:54  -7.07  -4.35  -266.897202    2             
iter:  15  01:52:12  -7.09  -4.49  -266.897220    2             
iter:  16  01:52:30  -7.52  -4.70  -266.897226    2             

Converged after 16 iterations.

Dipole moment: (22.182416, -4.881802, 0.132492) |e|*Ang

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

Kinetic:       -620.317302
Potential:     +464.949954
External:        +0.000000
XC:            -122.180566
Entropy (-ST):   -0.554329
Local:          +10.927854
--------------------------
Free energy:   -267.174391
Extrapolated:  -266.897226

Fermi level: -2.21342

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.45927    0.23029
  0   295     -2.42513    0.22314
  0   296     -2.40089    0.21675
  0   297     -2.25111    0.14828

  1   294     -2.51177    0.23796
  1   295     -2.49575    0.23598
  1   296     -2.45054    0.22865
  1   297     -2.35495    0.20115


No gap

Forces in eV/Ang:
  0 Cu    0.00054   -0.00199    0.04075
  1 Cu    0.00322    0.00130    0.04046
  2 Cu    0.00095   -0.00201    0.04189
  3 Cu    0.00090    0.00224    0.04374
  4 Cu    0.00660    0.00307   -0.01000
  5 Cu    0.00520    0.00014   -0.00909
  6 Cu   -0.00143    0.00022   -0.00511
  7 Cu    0.00011   -0.00685    0.00331
  8 Cu   -0.00545   -0.00633    0.01015
  9 Cu   -0.00352    0.00140   -0.00172
 10 Cu   -0.00184   -0.00432    0.01082
 11 Cu    0.00207    0.00003   -0.00654
 12 Cu    0.00095    0.01236    0.00383
 13 Cu    0.00652    0.00738   -0.00316
 14 Cu    0.00243    0.01367    0.00852
 15 Cu   -0.00639    0.00424    0.00075
 16 Cu    0.00064   -0.00023    0.04525
 17 Cu    0.00221    0.00203    0.03849
 18 Cu    0.00051    0.00303    0.04212
 19 Cu   -0.00154    0.00281    0.04387
 20 Cu   -0.00105   -0.01179    0.01199
 21 Cu    0.00564    0.00435    0.02229
 22 Cu   -0.00683    0.00806    0.01031
 23 Cu    0.00036   -0.00076   -0.01753
 24 Cu    0.00221    0.00012   -0.00981
 25 Cu   -0.00140    0.00207   -0.01369
 26 Cu    0.00171    0.00803    0.00031
 27 Cu   -0.00466   -0.01162   -0.00460
 28 Cu    0.00216   -0.00938   -0.00336
 29 Cu    0.00307   -0.01220    0.01046
 30 Cu   -0.00023    0.00096    0.04500
 31 Cu   -0.00273    0.00176    0.04219
 32 Cu   -0.00078   -0.00487    0.00314
 33 Cu   -0.00171    0.00350   -0.02043
 34 Cu    0.00794   -0.00645    0.00942
 35 Cu    0.00176   -0.00330   -0.00686
 36 Cu   -0.00210    0.01149    0.00916
 37 Cu   -0.00019    0.00389    0.00091
 38 Cu    0.00028    0.00357    0.04344
 39 Cu    0.00050    0.00217    0.04573
 40 Cu   -0.00548   -0.00077   -0.00075
 41 Cu    0.01034   -0.00273    0.00205
 42 Cu    0.00477    0.00316    0.00301
 43 Cu    0.00115    0.00256   -0.00337
 44 Cu   -0.00313    0.00211   -0.00017
 45 Cu    0.00246   -0.01102   -0.00108
 46 Cu    0.00147   -0.01127    0.00188
 47 Cu   -0.00417   -0.00546    0.00654
 48 H     0.08594   -0.21520   -0.01654
 49 H    -0.06228   -0.06290   -0.39280
 50 H     0.16489   -0.02708   -0.01870
 51 H    -0.13720   -0.05265   -0.03914
 52 H    -0.00440   -0.01646   -0.20202
 53 H    -0.01610   -0.01489   -0.08533
 54 H     0.09175   -0.21894    0.56703
 55 H     0.06538   -0.02398    0.11638
 56 H     0.00033    0.20423    0.03915
 57 H    -0.00801    0.12741   -0.01183
 58 H     0.27647   -0.00803    0.02347
 59 H    -0.06384    0.02796    0.07847
 60 H     0.06405    0.01508   -0.31048
 61 H     0.09474    0.00918   -0.22034
 62 H     0.03376    0.07573    0.51804
 63 H     0.03434   -0.09677    0.06144
 64 H    -0.00668    0.05153    0.06400
 65 O     0.00455    0.13290    0.32762
 66 O     0.10213    0.03669    0.15977
 67 O    -0.02774    0.00646   -0.38441
 68 O    -0.30848   -0.23461    0.01692
 69 O    -0.29243   -0.20905   -0.03440
 70 O     0.00669    0.01198    0.25339
 71 O    -0.15233    0.32197   -0.43922
 72 O     0.04402    0.06254   -0.13842

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165607    1.482309   14.201186    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449242    3.703940   14.200818    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736184    1.482776   14.203040    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021988    3.703875   14.205549    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.306634    4.438977   16.323790    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.021545    2.219624   16.328307    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.734815    4.443139   16.303424    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451632    2.219725   16.316037    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733982    5.932255   14.205329    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022304    8.157223   14.205853    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305671    5.928888   14.212883    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588229    8.156771   14.205102    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.595196    6.672377   16.313856    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306246    8.903150   16.318266    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018332    6.673304   16.309990    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303906    1.480229   14.203556    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589075    3.705164   14.203066    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164634    4.443224   16.306591    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591105    2.219868   16.313716    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165231    5.931154   14.203912    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450110    8.156649   14.199538    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734465    8.900412   16.301861    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448019    6.673081   16.314401    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165832    8.900114   16.299600    ( 0.0000,  0.0000,  0.0000)
  48 H      0.167716    1.339134   20.044577    ( 0.0000,  0.0000,  0.0000)
  49 H      7.148484    2.272034   18.980648    ( 0.0000,  0.0000,  0.0000)
  50 H      5.905025    2.126312   20.643466    ( 0.0000,  0.0000,  0.0000)
  51 H      2.852885    4.314714   20.038410    ( 0.0000,  0.0000,  0.0000)
  52 H      4.020083    4.221718   18.973545    ( 0.0000,  0.0000,  0.0000)
  53 H      0.626375    3.633997   20.120996    ( 0.0000,  0.0000,  0.0000)
  54 H      1.012348    4.663012   18.990168    ( 0.0000,  0.0000,  0.0000)
  55 H      4.440217    1.290238   20.582764    ( 0.0000,  0.0000,  0.0000)
  56 H      4.467853    2.976083   20.611407    ( 0.0000,  0.0000,  0.0000)
  57 H      0.491763    5.953960   20.743373    ( 0.0000,  0.0000,  0.0000)
  58 H      6.828732    6.743027   20.971166    ( 0.0000,  0.0000,  0.0000)
  59 H      2.791256    8.938526   20.019448    ( 0.0000,  0.0000,  0.0000)
  60 H      3.976133    9.011408   18.961429    ( 0.0000,  0.0000,  0.0000)
  61 H      0.685560    8.017858   20.443817    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982002    8.665277   18.982383    ( 0.0000,  0.0000,  0.0000)
  63 H      4.687118    5.827748   20.472391    ( 0.0000,  0.0000,  0.0000)
  64 H      4.653688    7.406200   20.486696    ( 0.0000,  0.0000,  0.0000)
  65 O      7.307562    2.198565   19.966065    ( 0.0000,  0.0000,  0.0000)
  66 O      3.868715    4.260490   19.960437    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102088    8.878055   19.952933    ( 0.0000,  0.0000,  0.0000)
  68 O      4.926999    2.128341   21.023944    ( 0.0000,  0.0000,  0.0000)
  69 O      0.122623    6.818089   21.082316    ( 0.0000,  0.0000,  0.0000)
  70 O      3.819116    8.983559   19.948855    ( 0.0000,  0.0000,  0.0000)
  71 O      1.168863    4.469194   19.957909    ( 0.0000,  0.0000,  0.0000)
  72 O      5.143405    6.622874   20.853614    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:53:00  -2.94   +inf  -266.950721    4             
iter:   2  01:53:18  -4.08  -2.91  -266.935137    3             
iter:   3  01:53:36  -4.56  -2.99  -266.931741    3             
iter:   4  01:53:53  -4.33  -3.06  -266.924232    3             
iter:   5  01:54:11  -4.60  -3.26  -266.919521    3             
iter:   6  01:54:29  -4.86  -3.50  -266.919611    3             
iter:   7  01:54:46  -4.99  -3.61  -266.919662    3             
iter:   8  01:55:04  -5.81  -3.78  -266.919141    2             
iter:   9  01:55:22  -5.44  -3.86  -266.918803    2             
iter:  10  01:55:39  -6.72  -4.02  -266.918788    2             
iter:  11  01:55:57  -6.67  -4.15  -266.918749    2             
iter:  12  01:56:15  -6.79  -4.28  -266.918731    2             
iter:  13  01:56:32  -6.72  -4.40  -266.918731    2             
iter:  14  01:56:50  -6.79  -4.55  -266.918723    2             
iter:  15  01:57:08  -7.76  -4.79  -266.918729    2             

Converged after 15 iterations.

Dipole moment: (22.716408, -4.806062, 0.140276) |e|*Ang

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

Kinetic:       -620.214454
Potential:     +464.862050
External:        +0.000000
XC:            -122.224438
Entropy (-ST):   -0.554558
Local:          +10.935393
--------------------------
Free energy:   -267.196008
Extrapolated:  -266.918729

Fermi level: -2.20776

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.45425    0.23041
  0   295     -2.42002    0.22327
  0   296     -2.39595    0.21696
  0   297     -2.24567    0.14841

  1   294     -2.50633    0.23798
  1   295     -2.48843    0.23576
  1   296     -2.44527    0.22873
  1   297     -2.35073    0.20171


No gap

Forces in eV/Ang:
  0 Cu    0.00027   -0.00208    0.04037
  1 Cu    0.00317    0.00154    0.04064
  2 Cu    0.00107   -0.00197    0.04235
  3 Cu    0.00054    0.00242    0.04386
  4 Cu    0.00459    0.00280   -0.00316
  5 Cu    0.00387    0.00155   -0.00013
  6 Cu   -0.00032   -0.00015    0.00128
  7 Cu   -0.00034   -0.00462    0.00994
  8 Cu   -0.00066   -0.00296    0.00218
  9 Cu   -0.00014   -0.00217   -0.00307
 10 Cu   -0.00035   -0.00123    0.00936
 11 Cu    0.00070   -0.00195   -0.00157
 12 Cu   -0.00197    0.00120   -0.00117
 13 Cu    0.00232    0.00188   -0.00877
 14 Cu    0.00368    0.00294   -0.00146
 15 Cu   -0.00082    0.00131   -0.00756
 16 Cu    0.00078   -0.00009    0.04482
 17 Cu    0.00255    0.00187    0.03739
 18 Cu    0.00024    0.00327    0.04203
 19 Cu   -0.00183    0.00266    0.04358
 20 Cu    0.00034   -0.01031    0.01532
 21 Cu    0.00538    0.00392    0.02286
 22 Cu   -0.00556    0.00676    0.01513
 23 Cu    0.00112   -0.00133   -0.01194
 24 Cu    0.00050    0.00167   -0.00718
 25 Cu   -0.00129   -0.00009   -0.01309
 26 Cu   -0.00032    0.00483   -0.00492
 27 Cu   -0.00460   -0.00475    0.00008
 28 Cu   -0.00187   -0.00295   -0.00385
 29 Cu    0.00084   -0.00527    0.00505
 30 Cu   -0.00006    0.00095    0.04455
 31 Cu   -0.00229    0.00184    0.04222
 32 Cu    0.00077   -0.00343    0.01033
 33 Cu   -0.00119    0.00201   -0.01060
 34 Cu    0.00155   -0.00210    0.00639
 35 Cu   -0.00017   -0.00244   -0.00770
 36 Cu   -0.00042    0.00085   -0.00342
 37 Cu   -0.00125    0.00121   -0.00673
 38 Cu    0.00046    0.00354    0.04414
 39 Cu    0.00051    0.00198    0.04524
 40 Cu   -0.00532   -0.00085    0.00488
 41 Cu    0.00876   -0.00095    0.00590
 42 Cu    0.00351    0.00155    0.00732
 43 Cu    0.00061    0.00114   -0.00731
 44 Cu    0.00015    0.00208   -0.00307
 45 Cu    0.00394   -0.00193   -0.00419
 46 Cu    0.00413   -0.00469   -0.00116
 47 Cu   -0.00167    0.00065    0.00243
 48 H    -0.00549   -0.04308   -0.00926
 49 H    -0.02111   -0.04947   -0.07033
 50 H     0.01814   -0.00102    0.00838
 51 H    -0.06356   -0.01652   -0.02953
 52 H    -0.00687   -0.01713   -0.03997
 53 H     0.00337   -0.02506   -0.10325
 54 H     0.00440   -0.06557    0.00685
 55 H    -0.02408   -0.06117    0.02594
 56 H    -0.03467    0.14954   -0.01180
 57 H     0.00283    0.01845   -0.03709
 58 H    -0.07758   -0.05232   -0.01103
 59 H     0.05689    0.00975    0.02942
 60 H     0.01117    0.01060   -0.01296
 61 H     0.04099   -0.01041   -0.08679
 62 H     0.02544    0.03580    0.11615
 63 H    -0.04504   -0.09185    0.01477
 64 H    -0.03001    0.01278    0.02621
 65 O     0.02612   -0.04196    0.04229
 66 O     0.02095   -0.03004    0.00285
 67 O     0.00695    0.04566   -0.06690
 68 O     0.02224   -0.10062    0.08782
 69 O     0.12369    0.01151   -0.02356
 70 O    -0.08490    0.00489   -0.02054
 71 O    -0.06979    0.10581    0.09787
 72 O     0.07563    0.07583   -0.01874

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165786    1.482288   14.199732    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449487    3.703511   14.199396    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736333    1.482839   14.203078    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022026    3.703574   14.205188    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.306405    4.438271   16.322186    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.021498    2.219322   16.327027    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735157    4.442649   16.301834    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451822    2.219643   16.313874    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734148    5.931945   14.204111    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022241    8.157539   14.204831    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305615    5.928660   14.211399    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587955    8.157048   14.203774    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594909    6.672215   16.313007    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305984    8.903235   16.316811    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018412    6.673168   16.308915    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303625    1.480390   14.203229    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588912    3.705022   14.201303    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164714    4.442770   16.303993    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591082    2.219670   16.311123    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165247    5.931230   14.202422    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450403    8.156825   14.198388    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734710    8.900766   16.300768    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448369    6.673045   16.313091    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165848    8.900609   16.298151    ( 0.0000,  0.0000,  0.0000)
  48 H      0.166677    1.333784   20.045731    ( 0.0000,  0.0000,  0.0000)
  49 H      7.144889    2.263822   18.982300    ( 0.0000,  0.0000,  0.0000)
  50 H      5.902013    2.127378   20.643723    ( 0.0000,  0.0000,  0.0000)
  51 H      2.845629    4.313183   20.035509    ( 0.0000,  0.0000,  0.0000)
  52 H      4.019763    4.214282   18.969246    ( 0.0000,  0.0000,  0.0000)
  53 H      0.628685    3.621713   20.102301    ( 0.0000,  0.0000,  0.0000)
  54 H      1.015844    4.655172   18.988390    ( 0.0000,  0.0000,  0.0000)
  55 H      4.437729    1.288660   20.587505    ( 0.0000,  0.0000,  0.0000)
  56 H      4.465817    2.980950   20.611766    ( 0.0000,  0.0000,  0.0000)
  57 H      0.498495    5.958275   20.734782    ( 0.0000,  0.0000,  0.0000)
  58 H      6.833394    6.743630   20.969807    ( 0.0000,  0.0000,  0.0000)
  59 H      2.789244    8.938217   20.020410    ( 0.0000,  0.0000,  0.0000)
  60 H      3.974887    9.014721   18.962397    ( 0.0000,  0.0000,  0.0000)
  61 H      0.687651    8.015409   20.436750    ( 0.0000,  0.0000,  0.0000)
  62 H      0.991488    8.677714   18.987536    ( 0.0000,  0.0000,  0.0000)
  63 H      4.679003    5.824992   20.481366    ( 0.0000,  0.0000,  0.0000)
  64 H      4.650111    7.403622   20.491533    ( 0.0000,  0.0000,  0.0000)
  65 O      7.311384    2.185185   19.969180    ( 0.0000,  0.0000,  0.0000)
  66 O      3.865815    4.253627   19.964796    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103234    8.885047   19.947165    ( 0.0000,  0.0000,  0.0000)
  68 O      4.929721    2.126936   21.028146    ( 0.0000,  0.0000,  0.0000)
  69 O      0.132545    6.827860   21.075027    ( 0.0000,  0.0000,  0.0000)
  70 O      3.808596    8.984525   19.952348    ( 0.0000,  0.0000,  0.0000)
  71 O      1.159075    4.472400   19.960197    ( 0.0000,  0.0000,  0.0000)
  72 O      5.144073    6.621432   20.855525    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:57:38  -3.34   +inf  -266.972912    4             
iter:   2  01:57:56  -3.81  -2.80  -266.951945    3             
iter:   3  01:58:14  -4.53  -2.91  -266.926266    3             
iter:   4  01:58:31  -4.72  -3.21  -266.921721    3             
iter:   5  01:58:49  -4.67  -3.42  -266.920117    3             
iter:   6  01:59:07  -5.22  -3.50  -266.919249    3             
iter:   7  01:59:25  -4.99  -3.70  -266.918593    3             
iter:   8  01:59:42  -6.26  -3.75  -266.918388    2             
iter:   9  02:00:00  -5.46  -3.83  -266.918480    3             
iter:  10  02:00:18  -6.53  -4.17  -266.918271    2             
iter:  11  02:00:35  -6.31  -4.30  -266.918387    2             
iter:  12  02:00:53  -6.80  -4.30  -266.918324    2             
iter:  13  02:01:11  -7.02  -4.52  -266.918329    2             
iter:  14  02:01:28  -7.27  -4.56  -266.918288    2             
iter:  15  02:01:46  -7.70  -4.83  -266.918273    2             

Converged after 15 iterations.

Dipole moment: (22.482986, -5.473994, 0.137758) |e|*Ang

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

Kinetic:       -620.224126
Potential:     +464.837226
External:        +0.000000
XC:            -122.187497
Entropy (-ST):   -0.554539
Local:          +10.933394
--------------------------
Free energy:   -267.195542
Extrapolated:  -266.918273

Fermi level: -2.20948

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.45584    0.23039
  0   295     -2.42148    0.22321
  0   296     -2.39736    0.21687
  0   297     -2.24723    0.14832

  1   294     -2.50791    0.23797
  1   295     -2.49088    0.23586
  1   296     -2.44678    0.22869
  1   297     -2.35209    0.20157


No gap

Forces in eV/Ang:
  0 Cu    0.00081   -0.00213    0.03975
  1 Cu    0.00361    0.00135    0.03970
  2 Cu    0.00053   -0.00186    0.04176
  3 Cu    0.00051    0.00237    0.04300
  4 Cu    0.00583    0.00188   -0.00709
  5 Cu    0.00455    0.00149   -0.00357
  6 Cu   -0.00075   -0.00075   -0.00306
  7 Cu    0.00018   -0.00438    0.00729
  8 Cu   -0.00277   -0.00394    0.00258
  9 Cu   -0.00212    0.00151   -0.00248
 10 Cu   -0.00035   -0.00273    0.00181
 11 Cu    0.00171    0.00006   -0.00539
 12 Cu    0.00121    0.00571   -0.00317
 13 Cu    0.00416    0.00302   -0.00214
 14 Cu    0.00142    0.00599    0.00328
 15 Cu   -0.00347    0.00248   -0.00075
 16 Cu    0.00081   -0.00013    0.04406
 17 Cu    0.00203    0.00201    0.03714
 18 Cu    0.00059    0.00318    0.04104
 19 Cu   -0.00139    0.00283    0.04306
 20 Cu    0.00049   -0.01019    0.01155
 21 Cu    0.00614    0.00336    0.01850
 22 Cu   -0.00591    0.00739    0.00975
 23 Cu    0.00074    0.00088   -0.00773
 24 Cu    0.00157   -0.00247   -0.00506
 25 Cu    0.00001    0.00215   -0.00595
 26 Cu    0.00116    0.00165    0.00063
 27 Cu   -0.00263   -0.00512   -0.01050
 28 Cu    0.00053   -0.00638   -0.00385
 29 Cu    0.00217   -0.00551   -0.00084
 30 Cu   -0.00010    0.00094    0.04419
 31 Cu   -0.00273    0.00171    0.04156
 32 Cu   -0.00039   -0.00331    0.00702
 33 Cu   -0.00192    0.00187   -0.01637
 34 Cu    0.00375   -0.00389    0.00114
 35 Cu    0.00084   -0.00025   -0.00462
 36 Cu   -0.00123    0.00496   -0.00290
 37 Cu   -0.00075    0.00249    0.00181
 38 Cu    0.00005    0.00348    0.04358
 39 Cu    0.00056    0.00206    0.04469
 40 Cu   -0.00609   -0.00028    0.00126
 41 Cu    0.00932   -0.00102    0.00202
 42 Cu    0.00319    0.00189    0.00256
 43 Cu   -0.00046    0.00238   -0.00086
 44 Cu   -0.00213   -0.00061    0.00066
 45 Cu    0.00205   -0.00756    0.00012
 46 Cu    0.00065   -0.00475   -0.00647
 47 Cu   -0.00192   -0.00482   -0.00485
 48 H     0.16305   -0.29173   -0.00346
 49 H     0.01633   -0.08463    0.05047
 50 H     0.09075   -0.04112    0.01121
 51 H     0.05323   -0.03741   -0.00778
 52 H    -0.04446   -0.00153    0.28283
 53 H     0.03950    0.05512   -0.00896
 54 H     0.02119    0.00656   -0.02023
 55 H     0.01190   -0.01172    0.05390
 56 H     0.02167   -0.00244    0.06454
 57 H    -0.03572    0.13681    0.01721
 58 H     0.09466    0.00346    0.00517
 59 H    -0.21786    0.01710    0.03142
 60 H    -0.04101   -0.00139    0.14891
 61 H     0.06159    0.07636   -0.12129
 62 H    -0.04066   -0.06839   -0.37845
 63 H     0.02183   -0.02174    0.04550
 64 H    -0.01712    0.02003    0.03014
 65 O    -0.18504    0.31433   -0.13148
 66 O    -0.07219    0.00355   -0.34133
 67 O     0.01781   -0.02996    0.48109
 68 O    -0.19058    0.03705   -0.03076
 69 O    -0.04759   -0.18664   -0.06331
 70 O     0.32176    0.01508   -0.18123
 71 O    -0.12018   -0.07556    0.02357
 72 O     0.03236   -0.00878   -0.08098

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165694    1.482299   14.200478    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449362    3.703731   14.200125    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736257    1.482807   14.203059    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022007    3.703728   14.205373    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.306522    4.438633   16.323008    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.021522    2.219477   16.327683    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.734982    4.442900   16.302649    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451724    2.219685   16.314983    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734063    5.932104   14.204736    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022274    8.157377   14.205355    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305644    5.928777   14.212160    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588096    8.156906   14.204455    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.595056    6.672298   16.313442    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306118    8.903191   16.317557    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018371    6.673238   16.309466    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303769    1.480308   14.203397    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588996    3.705095   14.202207    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164673    4.443003   16.305325    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591094    2.219771   16.312453    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165239    5.931191   14.203186    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450253    8.156735   14.198977    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734584    8.900584   16.301328    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448189    6.673063   16.313763    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165840    8.900355   16.298894    ( 0.0000,  0.0000,  0.0000)
  48 H      0.167210    1.336527   20.045139    ( 0.0000,  0.0000,  0.0000)
  49 H      7.146732    2.268033   18.981453    ( 0.0000,  0.0000,  0.0000)
  50 H      5.903558    2.126831   20.643591    ( 0.0000,  0.0000,  0.0000)
  51 H      2.849349    4.313968   20.036996    ( 0.0000,  0.0000,  0.0000)
  52 H      4.019927    4.218095   18.971450    ( 0.0000,  0.0000,  0.0000)
  53 H      0.627501    3.628012   20.111886    ( 0.0000,  0.0000,  0.0000)
  54 H      1.014051    4.659192   18.989302    ( 0.0000,  0.0000,  0.0000)
  55 H      4.439004    1.289469   20.585074    ( 0.0000,  0.0000,  0.0000)
  56 H      4.466861    2.978455   20.611582    ( 0.0000,  0.0000,  0.0000)
  57 H      0.495043    5.956063   20.739187    ( 0.0000,  0.0000,  0.0000)
  58 H      6.831004    6.743321   20.970504    ( 0.0000,  0.0000,  0.0000)
  59 H      2.790275    8.938375   20.019917    ( 0.0000,  0.0000,  0.0000)
  60 H      3.975526    9.013022   18.961901    ( 0.0000,  0.0000,  0.0000)
  61 H      0.686579    8.016664   20.440374    ( 0.0000,  0.0000,  0.0000)
  62 H      0.986625    8.671337   18.984894    ( 0.0000,  0.0000,  0.0000)
  63 H      4.683164    5.826405   20.476764    ( 0.0000,  0.0000,  0.0000)
  64 H      4.651945    7.404944   20.489053    ( 0.0000,  0.0000,  0.0000)
  65 O      7.309425    2.192045   19.967583    ( 0.0000,  0.0000,  0.0000)
  66 O      3.867302    4.257146   19.962561    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102646    8.881462   19.950123    ( 0.0000,  0.0000,  0.0000)
  68 O      4.928325    2.127656   21.025991    ( 0.0000,  0.0000,  0.0000)
  69 O      0.127458    6.822850   21.078764    ( 0.0000,  0.0000,  0.0000)
  70 O      3.813990    8.984030   19.950557    ( 0.0000,  0.0000,  0.0000)
  71 O      1.164094    4.470757   19.959024    ( 0.0000,  0.0000,  0.0000)
  72 O      5.143731    6.622171   20.854545    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:02:17  -3.90   +inf  -266.944245    3             
iter:   2  02:02:35  -4.19  -3.01  -266.935289    3             
iter:   3  02:02:52  -4.95  -3.11  -266.924618    3             
iter:   4  02:03:10  -5.24  -3.50  -266.923253    3             
iter:   5  02:03:28  -5.26  -3.72  -266.922423    3             
iter:   6  02:03:46  -5.71  -3.73  -266.922210    3             
iter:   7  02:04:03  -5.58  -4.01  -266.922437    3             
iter:   8  02:04:21  -6.56  -4.08  -266.922413    2             
iter:   9  02:04:39  -6.08  -4.09  -266.922174    2             
iter:  10  02:04:56  -7.49  -4.46  -266.922174    2             

Converged after 10 iterations.

Dipole moment: (22.598630, -5.131896, 0.138342) |e|*Ang

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

Kinetic:       -620.159641
Potential:     +464.788458
External:        +0.000000
XC:            -122.215235
Entropy (-ST):   -0.554505
Local:          +10.941497
--------------------------
Free energy:   -267.199426
Extrapolated:  -266.922174

Fermi level: -2.20854

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.45484    0.23038
  0   295     -2.42064    0.22323
  0   296     -2.39654    0.21690
  0   297     -2.24633    0.14834

  1   294     -2.50702    0.23797
  1   295     -2.48966    0.23582
  1   296     -2.44593    0.22870
  1   297     -2.35149    0.20170


No gap

Forces in eV/Ang:
  0 Cu    0.00074   -0.00229    0.04064
  1 Cu    0.00350    0.00162    0.04068
  2 Cu    0.00067   -0.00213    0.04282
  3 Cu    0.00061    0.00262    0.04410
  4 Cu    0.00519    0.00266   -0.00395
  5 Cu    0.00392    0.00117   -0.00019
  6 Cu   -0.00020   -0.00004    0.00045
  7 Cu    0.00021   -0.00492    0.00997
  8 Cu   -0.00199   -0.00365    0.00202
  9 Cu   -0.00158    0.00002   -0.00224
 10 Cu   -0.00029   -0.00225    0.00600
 11 Cu    0.00168   -0.00053   -0.00256
 12 Cu   -0.00230    0.00497    0.00534
 13 Cu    0.00299    0.00560    0.00220
 14 Cu    0.00424    0.00556    0.00692
 15 Cu    0.00055    0.00584    0.00034
 16 Cu    0.00071    0.00009    0.04517
 17 Cu    0.00211    0.00181    0.03819
 18 Cu    0.00057    0.00341    0.04213
 19 Cu   -0.00149    0.00260    0.04409
 20 Cu    0.00065   -0.01057    0.01513
 21 Cu    0.00610    0.00395    0.02197
 22 Cu   -0.00584    0.00731    0.01412
 23 Cu    0.00094   -0.00001   -0.00895
 24 Cu    0.00145   -0.00085   -0.00547
 25 Cu   -0.00022    0.00117   -0.00873
 26 Cu    0.00033    0.00266   -0.00195
 27 Cu   -0.00549   -0.00860   -0.00164
 28 Cu   -0.00311   -0.00619   -0.00043
 29 Cu    0.00159   -0.00857    0.00737
 30 Cu   -0.00015    0.00077    0.04507
 31 Cu   -0.00271    0.00195    0.04259
 32 Cu    0.00019   -0.00371    0.01046
 33 Cu   -0.00187    0.00225   -0.01185
 34 Cu    0.00288   -0.00325    0.00400
 35 Cu    0.00036   -0.00082   -0.00567
 36 Cu   -0.00052    0.00470    0.00152
 37 Cu   -0.00342    0.00517    0.00174
 38 Cu    0.00020    0.00373    0.04470
 39 Cu    0.00059    0.00184    0.04570
 40 Cu   -0.00597   -0.00086    0.00499
 41 Cu    0.00908   -0.00130    0.00555
 42 Cu    0.00312    0.00202    0.00651
 43 Cu   -0.00034    0.00189   -0.00338
 44 Cu   -0.00129    0.00020   -0.00115
 45 Cu    0.00549   -0.00606    0.00153
 46 Cu    0.00424   -0.00862    0.00034
 47 Cu   -0.00171   -0.00385    0.00156
 48 H     0.07589   -0.16038   -0.00988
 49 H     0.00018   -0.06476   -0.01424
 50 H     0.05226   -0.02371    0.01166
 51 H    -0.00497   -0.02676   -0.01768
 52 H    -0.02344   -0.00659    0.11903
 53 H     0.01984    0.01604   -0.05069
 54 H     0.01285   -0.02634   -0.00764
 55 H    -0.00423   -0.03608    0.03969
 56 H    -0.00686    0.07437    0.02558
 57 H    -0.01653    0.07625   -0.00746
 58 H     0.00503   -0.02268   -0.00292
 59 H    -0.07446    0.01433    0.02771
 60 H    -0.01537    0.00284    0.06386
 61 H     0.04872    0.02821   -0.10153
 62 H    -0.01074   -0.01773   -0.12007
 63 H    -0.00924   -0.05676    0.02661
 64 H    -0.02297    0.01805    0.02777
 65 O    -0.07397    0.11462   -0.03475
 66 O    -0.01724   -0.02205   -0.14978
 67 O     0.01351    0.01295    0.16229
 68 O    -0.07309   -0.03730    0.03916
 69 O     0.04602   -0.07667   -0.05174
 70 O     0.09834    0.01048   -0.08924
 71 O    -0.08443    0.02014    0.04228
 72 O     0.04487    0.03295   -0.03384

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165750    1.481962   14.198433    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449566    3.703094   14.197708    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736440    1.482730   14.203667    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022209    3.703250   14.204531    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305907    4.438058   16.320884    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.021710    2.219674   16.325851    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735878    4.442684   16.300954    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452056    2.220226   16.311798    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734399    5.931638   14.201932    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022303    8.157856   14.203221    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305527    5.928572   14.208993    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587720    8.157670   14.202217    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594048    6.671220   16.311732    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305399    8.902857   16.315136    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018640    6.672212   16.308424    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303626    1.480307   14.203246    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588789    3.704812   14.198965    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164763    4.442775   16.301505    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.590715    2.220050   16.308713    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165224    5.931496   14.200557    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450546    8.157085   14.197084    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735444    8.900655   16.299824    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449137    6.672189   16.311726    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165717    8.900888   16.296886    ( 0.0000,  0.0000,  0.0000)
  48 H      0.171095    1.314804   20.048249    ( 0.0000,  0.0000,  0.0000)
  49 H      7.141797    2.248352   18.986647    ( 0.0000,  0.0000,  0.0000)
  50 H      5.901687    2.125140   20.645913    ( 0.0000,  0.0000,  0.0000)
  51 H      2.839658    4.308284   20.032999    ( 0.0000,  0.0000,  0.0000)
  52 H      4.016839    4.205982   18.975246    ( 0.0000,  0.0000,  0.0000)
  53 H      0.634313    3.611796   20.080712    ( 0.0000,  0.0000,  0.0000)
  54 H      1.023000    4.642637   18.988599    ( 0.0000,  0.0000,  0.0000)
  55 H      4.434756    1.283256   20.596648    ( 0.0000,  0.0000,  0.0000)
  56 H      4.464830    2.988873   20.616559    ( 0.0000,  0.0000,  0.0000)
  57 H      0.505112    5.970808   20.724450    ( 0.0000,  0.0000,  0.0000)
  58 H      6.843659    6.743819   20.967985    ( 0.0000,  0.0000,  0.0000)
  59 H      2.776888    8.939684   20.026666    ( 0.0000,  0.0000,  0.0000)
  60 H      3.969652    9.017405   18.968744    ( 0.0000,  0.0000,  0.0000)
  61 H      0.694791    8.016366   20.420028    ( 0.0000,  0.0000,  0.0000)
  62 H      1.001005    8.691525   18.982211    ( 0.0000,  0.0000,  0.0000)
  63 H      4.672673    5.820851   20.496066    ( 0.0000,  0.0000,  0.0000)
  64 H      4.645299    7.401649   20.501300    ( 0.0000,  0.0000,  0.0000)
  65 O      7.309990    2.180491   19.967520    ( 0.0000,  0.0000,  0.0000)
  66 O      3.860098    4.245250   19.958402    ( 0.0000,  0.0000,  0.0000)
  67 O      1.104958    8.895257   19.960912    ( 0.0000,  0.0000,  0.0000)
  68 O      4.924824    2.126351   21.033289    ( 0.0000,  0.0000,  0.0000)
  69 O      0.142289    6.831647   21.063157    ( 0.0000,  0.0000,  0.0000)
  70 O      3.808083    8.985307   19.950487    ( 0.0000,  0.0000,  0.0000)
  71 O      1.140712    4.475763   19.967751    ( 0.0000,  0.0000,  0.0000)
  72 O      5.145515    6.621870   20.852376    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:05:27  -2.91   +inf  -267.043112    4             
iter:   2  02:05:45  -3.40  -2.61  -266.999494    3             
iter:   3  02:06:02  -4.18  -2.71  -266.933412    3             
iter:   4  02:06:20  -4.38  -3.07  -266.927004    3             
iter:   5  02:06:38  -4.56  -3.27  -266.924096    3             
iter:   6  02:06:55  -4.89  -3.36  -266.923118    3             
iter:   7  02:07:13  -4.66  -3.57  -266.922693    3             
iter:   8  02:07:31  -5.83  -3.58  -266.921988    2             
iter:   9  02:07:49  -5.16  -3.67  -266.921788    3             
iter:  10  02:08:06  -6.24  -4.08  -266.921507    2             
iter:  11  02:08:24  -6.21  -4.13  -266.921672    3             
iter:  12  02:08:42  -6.64  -4.17  -266.921548    2             
iter:  13  02:08:59  -7.17  -4.43  -266.921576    2             
iter:  14  02:09:17  -7.26  -4.44  -266.921525    2             
iter:  15  02:09:35  -7.16  -4.70  -266.921561    2             
iter:  16  02:09:52  -7.77  -4.70  -266.921543    2             

Converged after 16 iterations.

Dipole moment: (22.190795, -6.371612, 0.140699) |e|*Ang

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

Kinetic:       -620.111793
Potential:     +464.791665
External:        +0.000000
XC:            -122.248591
Entropy (-ST):   -0.554422
Local:          +10.924388
--------------------------
Free energy:   -267.198753
Extrapolated:  -266.921543

Fermi level: -2.20632

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.45258    0.23037
  0   295     -2.41777    0.22308
  0   296     -2.39436    0.21691
  0   297     -2.24406    0.14831

  1   294     -2.50472    0.23796
  1   295     -2.48847    0.23596
  1   296     -2.44358    0.22868
  1   297     -2.34857    0.20143


No gap

Forces in eV/Ang:
  0 Cu    0.00077   -0.00202    0.04067
  1 Cu    0.00330    0.00132    0.04104
  2 Cu    0.00063   -0.00185    0.04270
  3 Cu    0.00080    0.00222    0.04422
  4 Cu    0.00719    0.00070   -0.00800
  5 Cu    0.00684    0.00287   -0.00660
  6 Cu   -0.00278   -0.00168   -0.00575
  7 Cu   -0.00063   -0.00223    0.00588
  8 Cu   -0.00156   -0.00087    0.00599
  9 Cu   -0.00067    0.00501    0.00289
 10 Cu   -0.00043   -0.00131   -0.00480
 11 Cu   -0.00023    0.00189   -0.00506
 12 Cu    0.00448    0.00667   -0.00206
 13 Cu    0.00210    0.00249    0.00382
 14 Cu   -0.00441    0.00463    0.00484
 15 Cu   -0.00532    0.00240    0.00854
 16 Cu    0.00038   -0.00010    0.04531
 17 Cu    0.00194    0.00226    0.03795
 18 Cu    0.00072    0.00311    0.04254
 19 Cu   -0.00159    0.00287    0.04378
 20 Cu   -0.00043   -0.01009    0.00574
 21 Cu    0.00573    0.00126    0.01439
 22 Cu   -0.00587    0.00685    0.00348
 23 Cu   -0.00005    0.00070    0.00264
 24 Cu   -0.00013   -0.00720    0.00241
 25 Cu    0.00004    0.00177    0.00527
 26 Cu    0.00293   -0.00396    0.00734
 27 Cu    0.00269   -0.00059   -0.00983
 28 Cu    0.00464   -0.00651    0.00147
 29 Cu    0.00095   -0.00322   -0.00201
 30 Cu   -0.00018    0.00093    0.04484
 31 Cu   -0.00271    0.00144    0.04265
 32 Cu   -0.00180   -0.00185    0.00273
 33 Cu   -0.00112    0.00170   -0.02192
 34 Cu    0.00252   -0.00178   -0.00260
 35 Cu    0.00141    0.00215    0.00538
 36 Cu    0.00032    0.00371    0.00553
 37 Cu    0.00381    0.00180    0.00621
 38 Cu    0.00031    0.00348    0.04458
 39 Cu    0.00079    0.00222    0.04539
 40 Cu   -0.00555   -0.00012   -0.00399
 41 Cu    0.00966   -0.00107   -0.00310
 42 Cu    0.00365    0.00097   -0.00240
 43 Cu   -0.00001    0.00136    0.00715
 44 Cu   -0.00192   -0.00350    0.00727
 45 Cu   -0.00349   -0.00932    0.00020
 46 Cu   -0.00335   -0.00126   -0.00402
 47 Cu   -0.00104   -0.00913    0.00509
 48 H    -0.06310    0.06529   -0.01213
 49 H    -0.03938   -0.05411   -0.18497
 50 H    -0.02883   -0.04117    0.05930
 51 H     0.08649   -0.04040   -0.00953
 52 H     0.01787   -0.01556   -0.16249
 53 H    -0.09529   -0.09462    0.14873
 54 H     0.03589    0.09157    0.00269
 55 H     0.00973    0.06130    0.02011
 56 H     0.03654   -0.16719    0.08102
 57 H     0.06525   -0.19924   -0.08399
 58 H     0.08252    0.01231   -0.00680
 59 H     0.16463    0.04276   -0.00859
 60 H     0.01217    0.01056   -0.17775
 61 H    -0.03291   -0.03218    0.08480
 62 H     0.04564    0.10724    0.22477
 63 H     0.04525    0.04385    0.03335
 64 H    -0.09101    0.11331   -0.04486
 65 O     0.08072   -0.08670    0.13366
 66 O    -0.17506    0.07568    0.17618
 67 O     0.02823   -0.11019   -0.38647
 68 O    -0.04653    0.13084   -0.13413
 69 O    -0.18185    0.13243    0.10491
 70 O    -0.13061   -0.02564    0.23433
 71 O     0.06963   -0.04078   -0.19628
 72 O     0.10428   -0.18072   -0.00606

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165721    1.482134   14.199476    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449462    3.703419   14.198941    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736346    1.482769   14.203357    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022106    3.703494   14.204961    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.306221    4.438351   16.321968    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.021614    2.219574   16.326786    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735421    4.442794   16.301819    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451887    2.219950   16.313423    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734228    5.931876   14.203362    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022288    8.157612   14.204309    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305587    5.928677   14.210608    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587912    8.157280   14.203358    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594562    6.671770   16.312604    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305766    8.903028   16.316371    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018503    6.672736   16.308956    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303699    1.480307   14.203323    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588895    3.704956   14.200619    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164717    4.442892   16.303454    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.590908    2.219908   16.310621    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165231    5.931340   14.201898    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450396    8.156907   14.198050    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735005    8.900619   16.300591    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448653    6.672635   16.312765    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165780    8.900616   16.297910    ( 0.0000,  0.0000,  0.0000)
  48 H      0.169113    1.325886   20.046663    ( 0.0000,  0.0000,  0.0000)
  49 H      7.144314    2.258392   18.983997    ( 0.0000,  0.0000,  0.0000)
  50 H      5.902641    2.126003   20.644729    ( 0.0000,  0.0000,  0.0000)
  51 H      2.844602    4.311184   20.035038    ( 0.0000,  0.0000,  0.0000)
  52 H      4.018415    4.212161   18.973310    ( 0.0000,  0.0000,  0.0000)
  53 H      0.630838    3.620068   20.096615    ( 0.0000,  0.0000,  0.0000)
  54 H      1.018435    4.651082   18.988958    ( 0.0000,  0.0000,  0.0000)
  55 H      4.436923    1.286426   20.590744    ( 0.0000,  0.0000,  0.0000)
  56 H      4.465866    2.983558   20.614020    ( 0.0000,  0.0000,  0.0000)
  57 H      0.499976    5.963286   20.731968    ( 0.0000,  0.0000,  0.0000)
  58 H      6.837203    6.743565   20.969270    ( 0.0000,  0.0000,  0.0000)
  59 H      2.783718    8.939016   20.023223    ( 0.0000,  0.0000,  0.0000)
  60 H      3.972649    9.015169   18.965253    ( 0.0000,  0.0000,  0.0000)
  61 H      0.690601    8.016518   20.430407    ( 0.0000,  0.0000,  0.0000)
  62 H      0.993669    8.681226   18.983580    ( 0.0000,  0.0000,  0.0000)
  63 H      4.678025    5.823684   20.486219    ( 0.0000,  0.0000,  0.0000)
  64 H      4.648689    7.403330   20.495052    ( 0.0000,  0.0000,  0.0000)
  65 O      7.309701    2.186385   19.967552    ( 0.0000,  0.0000,  0.0000)
  66 O      3.863773    4.251319   19.960524    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103779    8.888220   19.955408    ( 0.0000,  0.0000,  0.0000)
  68 O      4.926610    2.127017   21.029566    ( 0.0000,  0.0000,  0.0000)
  69 O      0.134723    6.827159   21.071119    ( 0.0000,  0.0000,  0.0000)
  70 O      3.811096    8.984655   19.950523    ( 0.0000,  0.0000,  0.0000)
  71 O      1.152640    4.473209   19.963299    ( 0.0000,  0.0000,  0.0000)
  72 O      5.144605    6.622024   20.853483    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:10:23  -3.51   +inf  -266.952138    4             
iter:   2  02:10:41  -4.14  -2.96  -266.941161    3             
iter:   3  02:10:59  -4.88  -3.07  -266.930980    3             
iter:   4  02:11:16  -4.98  -3.36  -266.929261    3             
iter:   5  02:11:34  -5.12  -3.55  -266.927906    3             
iter:   6  02:11:52  -5.37  -3.65  -266.927833    3             
iter:   7  02:12:09  -5.32  -3.89  -266.928186    3             
iter:   8  02:12:27  -6.30  -3.89  -266.927986    2             
iter:   9  02:12:45  -5.81  -3.96  -266.927588    2             
iter:  10  02:13:02  -7.15  -4.34  -266.927617    2             
iter:  11  02:13:20  -6.82  -4.36  -266.927545    2             
iter:  12  02:13:38  -7.49  -4.54  -266.927580    2             

Converged after 12 iterations.

Dipole moment: (22.388721, -5.734829, 0.139852) |e|*Ang

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

Kinetic:       -619.962919
Potential:     +464.637633
External:        +0.000000
XC:            -122.255670
Entropy (-ST):   -0.554487
Local:          +10.930620
--------------------------
Free energy:   -267.204824
Extrapolated:  -266.927580

Fermi level: -2.20667

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.45307    0.23039
  0   295     -2.41851    0.22317
  0   296     -2.39473    0.21692
  0   297     -2.24447    0.14835

  1   294     -2.50512    0.23797
  1   295     -2.48816    0.23587
  1   296     -2.44401    0.22869
  1   297     -2.34951    0.20166


No gap

Forces in eV/Ang:
  0 Cu    0.00042   -0.00159    0.04287
  1 Cu    0.00318    0.00143    0.04258
  2 Cu    0.00089   -0.00142    0.04500
  3 Cu    0.00067    0.00239    0.04603
  4 Cu    0.00560    0.00135   -0.00665
  5 Cu    0.00516    0.00168   -0.00318
  6 Cu   -0.00132   -0.00122   -0.00338
  7 Cu   -0.00062   -0.00392    0.00766
  8 Cu   -0.00131   -0.00360    0.00396
  9 Cu   -0.00190    0.00342   -0.00031
 10 Cu   -0.00165   -0.00327   -0.00069
 11 Cu    0.00025    0.00158   -0.00564
 12 Cu    0.00391    0.00812   -0.00236
 13 Cu    0.00312    0.00116   -0.00075
 14 Cu   -0.00229    0.00795    0.00108
 15 Cu   -0.00579    0.00003    0.00107
 16 Cu    0.00057   -0.00059    0.04660
 17 Cu    0.00236    0.00209    0.04005
 18 Cu    0.00039    0.00272    0.04391
 19 Cu   -0.00178    0.00271    0.04583
 20 Cu    0.00035   -0.00999    0.01132
 21 Cu    0.00551    0.00288    0.01851
 22 Cu   -0.00521    0.00742    0.00938
 23 Cu   -0.00089    0.00181   -0.00347
 24 Cu    0.00020   -0.00488   -0.00221
 25 Cu    0.00075    0.00298   -0.00211
 26 Cu    0.00281   -0.00160    0.00327
 27 Cu    0.00156   -0.00121   -0.00738
 28 Cu    0.00437   -0.00855   -0.00029
 29 Cu    0.00117   -0.00317    0.00007
 30 Cu   -0.00006    0.00142    0.04706
 31 Cu   -0.00246    0.00168    0.04432
 32 Cu   -0.00018   -0.00315    0.00673
 33 Cu   -0.00108    0.00165   -0.01718
 34 Cu    0.00351   -0.00406   -0.00065
 35 Cu    0.00215    0.00155   -0.00103
 36 Cu   -0.00077    0.00656   -0.00219
 37 Cu    0.00291   -0.00005    0.00162
 38 Cu    0.00048    0.00312    0.04624
 39 Cu    0.00060    0.00210    0.04768
 40 Cu   -0.00538   -0.00014    0.00169
 41 Cu    0.00874   -0.00087    0.00226
 42 Cu    0.00315    0.00181    0.00274
 43 Cu    0.00031    0.00315    0.00251
 44 Cu   -0.00235   -0.00260    0.00354
 45 Cu   -0.00254   -0.01027   -0.00030
 46 Cu   -0.00248   -0.00125   -0.00506
 47 Cu   -0.00132   -0.00844    0.00003
 48 H     0.00607   -0.04742   -0.01083
 49 H    -0.01931   -0.05634   -0.09654
 50 H     0.01261   -0.03145    0.03524
 51 H     0.03885   -0.03347   -0.01527
 52 H    -0.00420   -0.01105   -0.01796
 53 H    -0.04237   -0.04613    0.04833
 54 H     0.02258    0.03026   -0.00935
 55 H     0.00301    0.01233    0.03032
 56 H     0.01546   -0.04643    0.05355
 57 H     0.02252   -0.06015   -0.04446
 58 H     0.04100   -0.00699   -0.00544
 59 H     0.04363    0.02730    0.00990
 60 H     0.00004    0.00634   -0.05262
 61 H     0.00908   -0.00145   -0.00554
 62 H     0.01795    0.04309    0.05021
 63 H     0.01509   -0.00891    0.02926
 64 H    -0.05624    0.06475   -0.00845
 65 O    -0.02228    0.02469    0.04007
 66 O    -0.08864    0.00564   -0.00620
 67 O     0.02722   -0.03409   -0.09078
 68 O    -0.05927    0.03741   -0.02470
 69 O    -0.06318    0.01787   -0.00042
 70 O     0.00816    0.00039    0.05737
 71 O     0.00194   -0.01235   -0.08056
 72 O     0.05935   -0.06580    0.00139

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165624    1.481592   14.198798    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449397    3.703516   14.197840    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736336    1.482309   14.203198    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022278    3.703392   14.204038    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.306431    4.438755   16.321049    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022002    2.219531   16.326009    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735633    4.443305   16.300923    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451569    2.219950   16.311750    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734302    5.931852   14.202083    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022362    8.157136   14.203292    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305661    5.928796   14.209417    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587988    8.157192   14.202756    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594434    6.671149   16.311465    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305928    8.901885   16.315403    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018765    6.671947   16.308508    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303968    1.479746   14.202967    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588994    3.704967   14.199191    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164677    4.443318   16.301264    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591036    2.219849   16.308931    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165240    5.931735   14.201126    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450354    8.156666   14.197520    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735159    8.899511   16.299725    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448741    6.672094   16.311323    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165622    8.899766   16.296442    ( 0.0000,  0.0000,  0.0000)
  48 H      0.169176    1.313480   20.040889    ( 0.0000,  0.0000,  0.0000)
  49 H      7.139767    2.247057   18.977399    ( 0.0000,  0.0000,  0.0000)
  50 H      5.904279    2.123158   20.646746    ( 0.0000,  0.0000,  0.0000)
  51 H      2.843581    4.304954   20.026933    ( 0.0000,  0.0000,  0.0000)
  52 H      4.017609    4.205425   18.973401    ( 0.0000,  0.0000,  0.0000)
  53 H      0.629125    3.609725   20.082684    ( 0.0000,  0.0000,  0.0000)
  54 H      1.018040    4.653165   18.977390    ( 0.0000,  0.0000,  0.0000)
  55 H      4.434746    1.284223   20.595174    ( 0.0000,  0.0000,  0.0000)
  56 H      4.465057    2.985245   20.618446    ( 0.0000,  0.0000,  0.0000)
  57 H      0.502392    5.961703   20.723340    ( 0.0000,  0.0000,  0.0000)
  58 H      6.839223    6.739998   20.967558    ( 0.0000,  0.0000,  0.0000)
  59 H      2.786816    8.942457   20.020663    ( 0.0000,  0.0000,  0.0000)
  60 H      3.976198    9.020525   18.963931    ( 0.0000,  0.0000,  0.0000)
  61 H      0.694628    8.016211   20.419498    ( 0.0000,  0.0000,  0.0000)
  62 H      0.998613    8.684700   18.979533    ( 0.0000,  0.0000,  0.0000)
  63 H      4.674552    5.820014   20.492785    ( 0.0000,  0.0000,  0.0000)
  64 H      4.647014    7.401606   20.497603    ( 0.0000,  0.0000,  0.0000)
  65 O      7.307932    2.181177   19.966627    ( 0.0000,  0.0000,  0.0000)
  66 O      3.850694    4.245896   19.955525    ( 0.0000,  0.0000,  0.0000)
  67 O      1.106817    8.887709   19.947193    ( 0.0000,  0.0000,  0.0000)
  68 O      4.923562    2.132745   21.031014    ( 0.0000,  0.0000,  0.0000)
  69 O      0.139387    6.829217   21.065653    ( 0.0000,  0.0000,  0.0000)
  70 O      3.812225    8.986704   19.950884    ( 0.0000,  0.0000,  0.0000)
  71 O      1.143982    4.473646   19.955749    ( 0.0000,  0.0000,  0.0000)
  72 O      5.144867    6.618575   20.850526    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:14:08  -3.58   +inf  -266.939857    3             
iter:   2  02:14:26  -4.53  -3.13  -266.936337    3             
iter:   3  02:14:44  -5.13  -3.19  -266.931836    3             
iter:   4  02:15:01  -4.50  -3.37  -266.928157    3             
iter:   5  02:15:19  -5.31  -3.55  -266.927274    3             
iter:   6  02:15:37  -5.43  -3.79  -266.927115    2             
iter:   7  02:15:54  -5.76  -3.91  -266.926951    3             
iter:   8  02:16:12  -6.55  -4.14  -266.926886    2             
iter:   9  02:16:30  -6.48  -4.22  -266.926899    2             
iter:  10  02:16:47  -6.90  -4.26  -266.926862    2             
iter:  11  02:17:05  -7.13  -4.40  -266.926884    2             
iter:  12  02:17:23  -7.17  -4.49  -266.926853    2             
iter:  13  02:17:40  -6.95  -4.71  -266.926857    2             
iter:  14  02:17:58  -8.28  -4.87  -266.926857    2             

Converged after 14 iterations.

Dipole moment: (22.189241, -5.856349, 0.137748) |e|*Ang

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

Kinetic:       -620.093767
Potential:     +464.753820
External:        +0.000000
XC:            -122.235894
Entropy (-ST):   -0.554405
Local:          +10.926185
--------------------------
Free energy:   -267.204060
Extrapolated:  -266.926857

Fermi level: -2.20908

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.45501    0.23031
  0   295     -2.42097    0.22318
  0   296     -2.39687    0.21684
  0   297     -2.24687    0.14834

  1   294     -2.50755    0.23797
  1   295     -2.49131    0.23597
  1   296     -2.44629    0.22867
  1   297     -2.35105    0.20132


No gap

Forces in eV/Ang:
  0 Cu    0.00073   -0.00220    0.04005
  1 Cu    0.00346    0.00097    0.04031
  2 Cu    0.00063   -0.00186    0.04189
  3 Cu    0.00059    0.00196    0.04354
  4 Cu    0.00633    0.00051   -0.00839
  5 Cu    0.00570    0.00187   -0.00601
  6 Cu   -0.00174   -0.00224   -0.00587
  7 Cu   -0.00027   -0.00334    0.00551
  8 Cu   -0.00078    0.00050    0.00351
  9 Cu    0.00041    0.00141    0.00290
 10 Cu    0.00103   -0.00041   -0.00105
 11 Cu    0.00034    0.00005   -0.00003
 12 Cu    0.00067    0.00225   -0.00517
 13 Cu    0.00115    0.00205    0.00071
 14 Cu   -0.00141    0.00074   -0.00007
 15 Cu   -0.00080    0.00184    0.00478
 16 Cu    0.00061   -0.00010    0.04457
 17 Cu    0.00199    0.00252    0.03740
 18 Cu    0.00059    0.00320    0.04161
 19 Cu   -0.00158    0.00320    0.04332
 20 Cu    0.00044   -0.00974    0.00637
 21 Cu    0.00596    0.00244    0.01440
 22 Cu   -0.00554    0.00758    0.00486
 23 Cu    0.00117   -0.00008    0.00121
 24 Cu    0.00041   -0.00326    0.00235
 25 Cu   -0.00054    0.00014    0.00290
 26 Cu    0.00038   -0.00201    0.00247
 27 Cu    0.00041   -0.00133   -0.00753
 28 Cu    0.00142   -0.00238   -0.00015
 29 Cu    0.00068   -0.00299   -0.00219
 30 Cu   -0.00013    0.00090    0.04442
 31 Cu   -0.00266    0.00124    0.04196
 32 Cu   -0.00093   -0.00306    0.00319
 33 Cu   -0.00122    0.00080   -0.02078
 34 Cu    0.00027   -0.00061    0.00010
 35 Cu   -0.00032    0.00027    0.00499
 36 Cu    0.00120    0.00134    0.00141
 37 Cu   -0.00005    0.00075    0.00512
 38 Cu    0.00020    0.00347    0.04362
 39 Cu    0.00074    0.00250    0.04494
 40 Cu   -0.00576    0.00023   -0.00291
 41 Cu    0.00909   -0.00054   -0.00277
 42 Cu    0.00311    0.00173   -0.00162
 43 Cu   -0.00053   -0.00012    0.00163
 44 Cu   -0.00012   -0.00142    0.00216
 45 Cu   -0.00019   -0.00375    0.00196
 46 Cu   -0.00082   -0.00253   -0.00128
 47 Cu   -0.00071   -0.00403    0.00187
 48 H    -0.07150    0.09563    0.00824
 49 H    -0.00202   -0.05155    0.10933
 50 H    -0.07845    0.01118    0.05546
 51 H    -0.35315   -0.00133   -0.00114
 52 H    -0.01349   -0.00847   -0.12169
 53 H     0.01639    0.10864    0.01777
 54 H     0.02087   -0.00566    0.11708
 55 H     0.01871    0.11393    0.05007
 56 H    -0.02909    0.00948   -0.00492
 57 H    -0.00947    0.03722   -0.00338
 58 H     0.14359    0.02688    0.00361
 59 H    -0.01476    0.02326    0.01847
 60 H    -0.00974    0.00408    0.02713
 61 H    -0.01941   -0.03755    0.02825
 62 H     0.00211    0.00329   -0.15659
 63 H    -0.02179   -0.03774   -0.00335
 64 H    -0.05246    0.03266   -0.01237
 65 O     0.07090   -0.14664   -0.17186
 66 O     0.38715    0.05088    0.11630
 67 O     0.03376    0.04288    0.09146
 68 O     0.08048   -0.20169   -0.05842
 69 O    -0.13705   -0.12116   -0.01170
 70 O     0.08386    0.00050   -0.01268
 71 O    -0.09431   -0.13926   -0.15156
 72 O     0.11160   -0.01631    0.01382

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165677    1.481885   14.199165    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449432    3.703463   14.198437    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736342    1.482558   14.203284    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022185    3.703447   14.204538    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.306317    4.438536   16.321547    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.021792    2.219554   16.326430    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735518    4.443028   16.301408    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451741    2.219950   16.312656    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734262    5.931865   14.202776    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022322    8.157394   14.203843    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305621    5.928731   14.210062    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587947    8.157240   14.203082    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594503    6.671485   16.312082    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305840    8.902504   16.315928    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018623    6.672374   16.308751    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303822    1.480050   14.203160    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588940    3.704961   14.199965    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164699    4.443087   16.302450    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.590967    2.219881   16.309847    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165235    5.931521   14.201544    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450377    8.156796   14.197807    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735076    8.900111   16.300195    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448694    6.672387   16.312104    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165707    8.900227   16.297238    ( 0.0000,  0.0000,  0.0000)
  48 H      0.169142    1.320202   20.044017    ( 0.0000,  0.0000,  0.0000)
  49 H      7.142231    2.253199   18.980974    ( 0.0000,  0.0000,  0.0000)
  50 H      5.903392    2.124700   20.645653    ( 0.0000,  0.0000,  0.0000)
  51 H      2.844134    4.308329   20.031325    ( 0.0000,  0.0000,  0.0000)
  52 H      4.018045    4.209075   18.973351    ( 0.0000,  0.0000,  0.0000)
  53 H      0.630053    3.615329   20.090233    ( 0.0000,  0.0000,  0.0000)
  54 H      1.018254    4.652036   18.983658    ( 0.0000,  0.0000,  0.0000)
  55 H      4.435926    1.285417   20.592773    ( 0.0000,  0.0000,  0.0000)
  56 H      4.465495    2.984331   20.616048    ( 0.0000,  0.0000,  0.0000)
  57 H      0.501083    5.962561   20.728015    ( 0.0000,  0.0000,  0.0000)
  58 H      6.838129    6.741931   20.968486    ( 0.0000,  0.0000,  0.0000)
  59 H      2.785137    8.940593   20.022050    ( 0.0000,  0.0000,  0.0000)
  60 H      3.974275    9.017623   18.964647    ( 0.0000,  0.0000,  0.0000)
  61 H      0.692446    8.016377   20.425409    ( 0.0000,  0.0000,  0.0000)
  62 H      0.995934    8.682818   18.981726    ( 0.0000,  0.0000,  0.0000)
  63 H      4.676434    5.822003   20.489227    ( 0.0000,  0.0000,  0.0000)
  64 H      4.647922    7.402540   20.496221    ( 0.0000,  0.0000,  0.0000)
  65 O      7.308891    2.183999   19.967128    ( 0.0000,  0.0000,  0.0000)
  66 O      3.857780    4.248834   19.958234    ( 0.0000,  0.0000,  0.0000)
  67 O      1.105171    8.887986   19.951644    ( 0.0000,  0.0000,  0.0000)
  68 O      4.925213    2.129641   21.030230    ( 0.0000,  0.0000,  0.0000)
  69 O      0.136860    6.828102   21.068615    ( 0.0000,  0.0000,  0.0000)
  70 O      3.811613    8.985594   19.950688    ( 0.0000,  0.0000,  0.0000)
  71 O      1.148673    4.473409   19.959840    ( 0.0000,  0.0000,  0.0000)
  72 O      5.144725    6.620444   20.852128    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:18:29  -4.13   +inf  -266.932057    3             
iter:   2  02:18:47  -5.35  -3.50  -266.930799    3             
iter:   3  02:19:04  -5.39  -3.60  -266.930886    3             
iter:   4  02:19:22  -5.23  -3.57  -266.929931    3             
iter:   5  02:19:40  -5.67  -3.78  -266.929334    3             
iter:   6  02:19:57  -5.67  -4.04  -266.929345    3             
iter:   7  02:20:15  -6.02  -4.15  -266.929388    2             
iter:   8  02:20:33  -6.74  -4.25  -266.929307    2             
iter:   9  02:20:50  -6.30  -4.37  -266.929235    2             
iter:  10  02:21:08  -7.70  -4.63  -266.929241    2             

Converged after 10 iterations.

Dipole moment: (22.296064, -5.792897, 0.138846) |e|*Ang

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

Kinetic:       -620.079988
Potential:     +464.726211
External:        +0.000000
XC:            -122.240404
Entropy (-ST):   -0.554435
Local:          +10.942156
--------------------------
Free energy:   -267.206459
Extrapolated:  -266.929241

Fermi level: -2.20790

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.45402    0.23035
  0   295     -2.41976    0.22317
  0   296     -2.39582    0.21688
  0   297     -2.24568    0.14834

  1   294     -2.50635    0.23797
  1   295     -2.48976    0.23592
  1   296     -2.44518    0.22868
  1   297     -2.35028    0.20149


No gap

Forces in eV/Ang:
  0 Cu    0.00068   -0.00201    0.04074
  1 Cu    0.00351    0.00096    0.04072
  2 Cu    0.00065   -0.00166    0.04263
  3 Cu    0.00048    0.00199    0.04406
  4 Cu    0.00608    0.00125   -0.00715
  5 Cu    0.00545    0.00175   -0.00461
  6 Cu   -0.00159   -0.00149   -0.00427
  7 Cu   -0.00036   -0.00367    0.00668
  8 Cu   -0.00121   -0.00162    0.00428
  9 Cu   -0.00077    0.00287    0.00159
 10 Cu   -0.00020   -0.00172   -0.00032
 11 Cu    0.00042    0.00121   -0.00225
 12 Cu    0.00410    0.00443   -0.00216
 13 Cu    0.00477    0.00171    0.00090
 14 Cu   -0.00070    0.00423    0.00495
 15 Cu   -0.00415    0.00207    0.00321
 16 Cu    0.00075   -0.00032    0.04507
 17 Cu    0.00210    0.00243    0.03793
 18 Cu    0.00051    0.00308    0.04217
 19 Cu   -0.00160    0.00320    0.04395
 20 Cu    0.00031   -0.01004    0.00898
 21 Cu    0.00578    0.00270    0.01697
 22 Cu   -0.00556    0.00747    0.00743
 23 Cu    0.00028    0.00051   -0.00075
 24 Cu    0.00043   -0.00449    0.00059
 25 Cu    0.00008    0.00132    0.00088
 26 Cu    0.00160   -0.00195    0.00346
 27 Cu   -0.00098   -0.00339   -0.00714
 28 Cu    0.00180   -0.00474    0.00002
 29 Cu    0.00244   -0.00327   -0.00129
 30 Cu   -0.00008    0.00112    0.04495
 31 Cu   -0.00260    0.00132    0.04254
 32 Cu   -0.00065   -0.00316    0.00488
 33 Cu   -0.00121    0.00138   -0.01860
 34 Cu    0.00198   -0.00224    0.00054
 35 Cu    0.00084    0.00123    0.00244
 36 Cu   -0.00285    0.00312    0.00033
 37 Cu   -0.00032    0.00237    0.00157
 38 Cu    0.00016    0.00331    0.04448
 39 Cu    0.00066    0.00249    0.04560
 40 Cu   -0.00567   -0.00009   -0.00061
 41 Cu    0.00911   -0.00092    0.00020
 42 Cu    0.00327    0.00172    0.00104
 43 Cu   -0.00021    0.00131    0.00263
 44 Cu   -0.00134   -0.00232    0.00338
 45 Cu    0.00119   -0.00710   -0.00147
 46 Cu   -0.00112   -0.00286   -0.00431
 47 Cu   -0.00245   -0.00560    0.00345
 48 H    -0.03013    0.02145    0.00119
 49 H    -0.01176   -0.05085   -0.00050
 50 H    -0.02812   -0.00890    0.04280
 51 H    -0.13399   -0.01727   -0.00817
 52 H    -0.01245   -0.00815   -0.06466
 53 H    -0.01250    0.02672    0.03823
 54 H     0.02611    0.01224    0.05131
 55 H     0.00625    0.05946    0.03796
 56 H    -0.00534   -0.02379    0.02631
 57 H     0.00972   -0.01291   -0.02419
 58 H     0.08872    0.01196   -0.00113
 59 H     0.01506    0.02435    0.01528
 60 H    -0.00816    0.00372   -0.01524
 61 H    -0.00521   -0.02028    0.01047
 62 H     0.01046    0.02408   -0.04037
 63 H    -0.00208   -0.01978    0.01278
 64 H    -0.05581    0.04911   -0.01025
 65 O     0.01229   -0.05494   -0.04295
 66 O     0.09408    0.01591    0.04055
 67 O     0.02634   -0.01238   -0.02565
 68 O    -0.00508   -0.05551   -0.03798
 69 O    -0.09858   -0.03672   -0.00335
 70 O     0.03017    0.00944    0.03485
 71 O    -0.03490   -0.05706   -0.10528
 72 O     0.08429   -0.04904    0.00662

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165451    1.481054   14.198455    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449316    3.703856   14.197071    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736361    1.481779   14.202786    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022468    3.703403   14.203130    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.306992    4.439323   16.320175    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022708    2.219505   16.325495    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735759    4.443919   16.300515    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451045    2.220024   16.310500    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734401    5.931881   14.201211    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022466    8.156317   14.202649    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305743    5.928961   14.208790    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588147    8.156834   14.202567    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594309    6.670394   16.310112    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306195    8.900615   16.314652    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019196    6.671105   16.307929    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304305    1.479083   14.202557    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589115    3.705081   14.198320    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164382    4.443814   16.299428    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591071    2.219935   16.307571    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165213    5.932123   14.200770    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450253    8.156237   14.197331    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735423    8.898070   16.298823    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448679    6.671451   16.309772    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165294    8.898580   16.295318    ( 0.0000,  0.0000,  0.0000)
  48 H      0.165228    1.306716   20.034732    ( 0.0000,  0.0000,  0.0000)
  49 H      7.135282    2.235099   18.973905    ( 0.0000,  0.0000,  0.0000)
  50 H      5.903778    2.121027   20.649949    ( 0.0000,  0.0000,  0.0000)
  51 H      2.829229    4.298203   20.018546    ( 0.0000,  0.0000,  0.0000)
  52 H      4.015999    4.199161   18.968452    ( 0.0000,  0.0000,  0.0000)
  53 H      0.627778    3.606161   20.072978    ( 0.0000,  0.0000,  0.0000)
  54 H      1.017210    4.658299   18.967899    ( 0.0000,  0.0000,  0.0000)
  55 H      4.432544    1.287313   20.599564    ( 0.0000,  0.0000,  0.0000)
  56 H      4.461777    2.987796   20.620646    ( 0.0000,  0.0000,  0.0000)
  57 H      0.502463    5.960622   20.716306    ( 0.0000,  0.0000,  0.0000)
  58 H      6.842924    6.737311   20.965467    ( 0.0000,  0.0000,  0.0000)
  59 H      2.792620    8.947706   20.017725    ( 0.0000,  0.0000,  0.0000)
  60 H      3.980364    9.026242   18.963929    ( 0.0000,  0.0000,  0.0000)
  61 H      0.696827    8.014627   20.411741    ( 0.0000,  0.0000,  0.0000)
  62 H      1.002148    8.685447   18.967688    ( 0.0000,  0.0000,  0.0000)
  63 H      4.671252    5.815158   20.496986    ( 0.0000,  0.0000,  0.0000)
  64 H      4.645424    7.399723   20.498698    ( 0.0000,  0.0000,  0.0000)
  65 O      7.307283    2.170615   19.960076    ( 0.0000,  0.0000,  0.0000)
  66 O      3.850289    4.242784   19.954492    ( 0.0000,  0.0000,  0.0000)
  67 O      1.111055    8.884979   19.938933    ( 0.0000,  0.0000,  0.0000)
  68 O      4.924467    2.130080   21.030694    ( 0.0000,  0.0000,  0.0000)
  69 O      0.140134    6.824988   21.061293    ( 0.0000,  0.0000,  0.0000)
  70 O      3.816180    8.989891   19.951230    ( 0.0000,  0.0000,  0.0000)
  71 O      1.134729    4.467264   19.941144    ( 0.0000,  0.0000,  0.0000)
  72 O      5.148313    6.615097   20.847727    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:21:39  -3.39   +inf  -266.940663    3             
iter:   2  02:21:56  -4.73  -3.22  -266.937994    3             
iter:   3  02:22:14  -4.89  -3.33  -266.937457    2             
iter:   4  02:22:32  -4.65  -3.33  -266.935433    3             
iter:   5  02:22:50  -5.25  -3.40  -266.933580    3             
iter:   6  02:23:07  -5.31  -3.64  -266.933541    2             
iter:   7  02:23:25  -5.68  -3.86  -266.933562    3             
iter:   8  02:23:43  -6.21  -3.96  -266.933530    2             
iter:   9  02:24:00  -5.78  -3.96  -266.933258    3             
iter:  10  02:24:18  -7.28  -4.29  -266.933257    2             
iter:  11  02:24:36  -6.55  -4.38  -266.933185    2             
iter:  12  02:24:53  -7.12  -4.34  -266.933204    2             
iter:  13  02:25:11  -7.40  -4.53  -266.933222    2             

Converged after 13 iterations.

Dipole moment: (22.138144, -5.875134, 0.141016) |e|*Ang

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

Kinetic:       -619.857341
Potential:     +464.566298
External:        +0.000000
XC:            -122.287826
Entropy (-ST):   -0.554366
Local:          +10.922829
--------------------------
Free energy:   -267.210405
Extrapolated:  -266.933222

Fermi level: -2.20724

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.45305    0.23029
  0   295     -2.41906    0.22316
  0   296     -2.39484    0.21679
  0   297     -2.24501    0.14833

  1   294     -2.50571    0.23797
  1   295     -2.49001    0.23604
  1   296     -2.44431    0.22864
  1   297     -2.34856    0.20107


No gap

Forces in eV/Ang:
  0 Cu    0.00054   -0.00162    0.03946
  1 Cu    0.00314    0.00159    0.03943
  2 Cu    0.00080   -0.00137    0.04122
  3 Cu    0.00077    0.00266    0.04286
  4 Cu    0.00582   -0.00008   -0.01224
  5 Cu    0.00532    0.00174   -0.00835
  6 Cu   -0.00106   -0.00289   -0.00971
  7 Cu   -0.00028   -0.00334    0.00285
  8 Cu    0.00127    0.00226    0.00075
  9 Cu    0.00156   -0.00159    0.00293
 10 Cu    0.00119    0.00087   -0.00017
 11 Cu   -0.00047   -0.00138    0.00342
 12 Cu   -0.00056   -0.00138   -0.00690
 13 Cu   -0.00262   -0.00131   -0.00290
 14 Cu   -0.00219   -0.00436   -0.00550
 15 Cu    0.00304   -0.00167    0.00307
 16 Cu    0.00052   -0.00073    0.04366
 17 Cu    0.00225    0.00199    0.03694
 18 Cu    0.00037    0.00240    0.04060
 19 Cu   -0.00176    0.00252    0.04250
 20 Cu    0.00127   -0.00965    0.00315
 21 Cu    0.00627    0.00219    0.00989
 22 Cu   -0.00481    0.00757    0.00147
 23 Cu    0.00075   -0.00089    0.00338
 24 Cu    0.00024    0.00019    0.00386
 25 Cu   -0.00027   -0.00149    0.00157
 26 Cu   -0.00037   -0.00140   -0.00152
 27 Cu    0.00259    0.00093   -0.00424
 28 Cu    0.00018    0.00206   -0.00069
 29 Cu   -0.00089    0.00057   -0.00655
 30 Cu   -0.00010    0.00143    0.04396
 31 Cu   -0.00251    0.00190    0.04121
 32 Cu   -0.00037   -0.00310    0.00069
 33 Cu   -0.00119    0.00033   -0.02428
 34 Cu   -0.00201    0.00070   -0.00127
 35 Cu   -0.00082   -0.00119    0.00323
 36 Cu    0.00301   -0.00070    0.00089
 37 Cu    0.00038   -0.00240    0.00457
 38 Cu    0.00050    0.00296    0.04249
 39 Cu    0.00066    0.00183    0.04444
 40 Cu   -0.00567    0.00046   -0.00552
 41 Cu    0.00827   -0.00022   -0.00644
 42 Cu    0.00216    0.00170   -0.00555
 43 Cu   -0.00042   -0.00166   -0.00392
 44 Cu    0.00071    0.00057   -0.00039
 45 Cu   -0.00113    0.00187   -0.00090
 46 Cu   -0.00137   -0.00066   -0.00109
 47 Cu    0.00152   -0.00017    0.00128
 48 H     0.00814   -0.00619    0.01774
 49 H    -0.01682   -0.04318    0.02382
 50 H    -0.05158   -0.00359    0.01413
 51 H     0.07002   -0.01947   -0.00803
 52 H    -0.01279   -0.00450    0.01769
 53 H    -0.09609   -0.05340   -0.02931
 54 H    -0.03789   -0.04116   -0.02809
 55 H     0.01363    0.02403   -0.00665
 56 H     0.02843   -0.06451    0.01069
 57 H     0.00488   -0.02043   -0.01928
 58 H     0.03891    0.01197   -0.01003
 59 H    -0.07758    0.00091    0.02659
 60 H    -0.00083    0.00102    0.04719
 61 H     0.00192   -0.01468   -0.00369
 62 H     0.01540    0.00981   -0.03836
 63 H     0.01398    0.02262    0.01298
 64 H     0.00191   -0.04853    0.01972
 65 O    -0.00246   -0.01943   -0.05990
 66 O    -0.09613    0.06429    0.00543
 67 O    -0.01355    0.00854    0.00622
 68 O     0.00949    0.03445    0.01318
 69 O    -0.03346   -0.03962    0.04047
 70 O     0.11134   -0.00273   -0.04273
 71 O     0.12895    0.08044    0.05525
 72 O     0.00109    0.01117   -0.03262

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165405    1.480648   14.197831    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449383    3.704027   14.196135    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736464    1.481267   14.202217    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022587    3.703261   14.202221    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307559    4.439754   16.318118    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.023213    2.219292   16.324488    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735600    4.444184   16.299279    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450657    2.219920   16.309184    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734541    5.931837   14.200308    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022547    8.155551   14.202113    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305802    5.929065   14.207952    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588304    8.156453   14.202002    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594460    6.669751   16.307879    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306562    8.899519   16.313460    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019545    6.670316   16.306318    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304478    1.478450   14.201812    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589205    3.705076   14.197241    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164398    4.444289   16.297041    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591253    2.219709   16.306076    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165191    5.932489   14.199738    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450207    8.155895   14.196904    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735477    8.896747   16.297677    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448463    6.670809   16.307678    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165104    8.897428   16.294091    ( 0.0000,  0.0000,  0.0000)
  48 H      0.163230    1.295877   20.031847    ( 0.0000,  0.0000,  0.0000)
  49 H      7.128311    2.214864   18.967347    ( 0.0000,  0.0000,  0.0000)
  50 H      5.900509    2.118312   20.654793    ( 0.0000,  0.0000,  0.0000)
  51 H      2.820725    4.288582   20.009780    ( 0.0000,  0.0000,  0.0000)
  52 H      4.011978    4.190476   18.965085    ( 0.0000,  0.0000,  0.0000)
  53 H      0.618841    3.595451   20.058065    ( 0.0000,  0.0000,  0.0000)
  54 H      1.015903    4.656509   18.955825    ( 0.0000,  0.0000,  0.0000)
  55 H      4.430416    1.291371   20.605885    ( 0.0000,  0.0000,  0.0000)
  56 H      4.459357    2.988397   20.623974    ( 0.0000,  0.0000,  0.0000)
  57 H      0.505976    5.960139   20.704222    ( 0.0000,  0.0000,  0.0000)
  58 H      6.852959    6.737450   20.961393    ( 0.0000,  0.0000,  0.0000)
  59 H      2.792898    8.953878   20.019243    ( 0.0000,  0.0000,  0.0000)
  60 H      3.981946    9.032074   18.968540    ( 0.0000,  0.0000,  0.0000)
  61 H      0.699884    8.011324   20.401687    ( 0.0000,  0.0000,  0.0000)
  62 H      1.011063    8.694272   18.956008    ( 0.0000,  0.0000,  0.0000)
  63 H      4.667536    5.811977   20.506932    ( 0.0000,  0.0000,  0.0000)
  64 H      4.641331    7.394241   20.503984    ( 0.0000,  0.0000,  0.0000)
  65 O      7.306481    2.157398   19.955812    ( 0.0000,  0.0000,  0.0000)
  66 O      3.839526    4.245436   19.954582    ( 0.0000,  0.0000,  0.0000)
  67 O      1.114874    8.883895   19.930914    ( 0.0000,  0.0000,  0.0000)
  68 O      4.924236    2.125916   21.034693    ( 0.0000,  0.0000,  0.0000)
  69 O      0.140736    6.820045   21.058709    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823822    8.992279   19.950826    ( 0.0000,  0.0000,  0.0000)
  71 O      1.133718    4.465510   19.934912    ( 0.0000,  0.0000,  0.0000)
  72 O      5.152893    6.611043   20.842633    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:25:42  -3.44   +inf  -266.939964    3             
iter:   2  02:26:00  -4.73  -3.15  -266.935483    3             
iter:   3  02:26:17  -4.69  -3.28  -266.932819    3             
iter:   4  02:26:35  -4.84  -3.40  -266.934094    3             
iter:   5  02:26:53  -5.10  -3.30  -266.930391    3             
iter:   6  02:27:10  -5.31  -3.70  -266.930278    2             
iter:   7  02:27:28  -5.51  -3.86  -266.930102    2             
iter:   8  02:27:46  -6.46  -3.98  -266.929962    2             
iter:   9  02:28:03  -5.88  -4.07  -266.929925    2             
iter:  10  02:28:21  -6.71  -4.34  -266.929919    2             
iter:  11  02:28:39  -7.18  -4.49  -266.929919    2             
iter:  12  02:28:56  -7.24  -4.54  -266.929931    2             
iter:  13  02:29:14  -7.69  -4.61  -266.929911    2             

Converged after 13 iterations.

Dipole moment: (22.088656, -5.989521, 0.140274) |e|*Ang

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

Kinetic:       -620.047119
Potential:     +464.710980
External:        +0.000000
XC:            -122.235253
Entropy (-ST):   -0.554201
Local:          +10.918581
--------------------------
Free energy:   -267.207011
Extrapolated:  -266.929911

Fermi level: -2.20807

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.45324    0.23017
  0   295     -2.41965    0.22311
  0   296     -2.39527    0.21667
  0   297     -2.24555    0.14815

  1   294     -2.50639    0.23795
  1   295     -2.49175    0.23616
  1   296     -2.44481    0.22858
  1   297     -2.34875    0.20081


No gap

Forces in eV/Ang:
  0 Cu    0.00059   -0.00191    0.04043
  1 Cu    0.00322    0.00120    0.04064
  2 Cu    0.00060   -0.00185    0.04159
  3 Cu    0.00077    0.00223    0.04400
  4 Cu    0.00616   -0.00122   -0.01322
  5 Cu    0.00602    0.00162   -0.01000
  6 Cu   -0.00175   -0.00396   -0.01186
  7 Cu   -0.00070   -0.00361    0.00135
  8 Cu    0.00340    0.00567    0.00148
  9 Cu    0.00300   -0.00556    0.00675
 10 Cu    0.00133    0.00415    0.00146
 11 Cu   -0.00187   -0.00376    0.00720
 12 Cu   -0.00516   -0.00896   -0.00067
 13 Cu   -0.00629    0.00112    0.00256
 14 Cu   -0.00050   -0.01205    0.00250
 15 Cu    0.00721   -0.00077    0.00823
 16 Cu    0.00052   -0.00041    0.04435
 17 Cu    0.00225    0.00247    0.03737
 18 Cu    0.00044    0.00273    0.04159
 19 Cu   -0.00164    0.00302    0.04292
 20 Cu    0.00084   -0.00902   -0.00023
 21 Cu    0.00616    0.00203    0.00735
 22 Cu   -0.00516    0.00750   -0.00232
 23 Cu    0.00016   -0.00415    0.00412
 24 Cu   -0.00077    0.00565    0.00177
 25 Cu   -0.00106   -0.00553   -0.00008
 26 Cu   -0.00135    0.00163   -0.00553
 27 Cu    0.00243    0.00038    0.00436
 28 Cu   -0.00159    0.00993    0.00650
 29 Cu   -0.00373   -0.00067    0.00246
 30 Cu    0.00005    0.00104    0.04470
 31 Cu   -0.00257    0.00132    0.04200
 32 Cu   -0.00047   -0.00347   -0.00201
 33 Cu   -0.00065   -0.00069   -0.02695
 34 Cu   -0.00445    0.00448   -0.00005
 35 Cu   -0.00114   -0.00409    0.00729
 36 Cu    0.00564   -0.00788    0.00834
 37 Cu   -0.00010   -0.00206    0.01032
 38 Cu    0.00043    0.00327    0.04270
 39 Cu    0.00056    0.00232    0.04496
 40 Cu   -0.00531    0.00143   -0.00947
 41 Cu    0.00846    0.00060   -0.00912
 42 Cu    0.00272    0.00159   -0.00878
 43 Cu    0.00091   -0.00633   -0.00451
 44 Cu    0.00253    0.00374   -0.00357
 45 Cu   -0.00225    0.01066    0.00350
 46 Cu    0.00160   -0.00178    0.00803
 47 Cu    0.00436    0.00806    0.00725
 48 H     0.05807   -0.06016    0.02662
 49 H     0.00113   -0.04933    0.12763
 50 H     0.00519   -0.03175   -0.01654
 51 H    -0.06060    0.00313    0.01707
 52 H    -0.04274    0.02068    0.20910
 53 H     0.08582    0.24341   -0.04568
 54 H    -0.00145   -0.06477    0.17287
 55 H    -0.01314   -0.11975   -0.08249
 56 H     0.06895   -0.14095    0.05966
 57 H    -0.02405   -0.02507   -0.00698
 58 H    -0.26926   -0.03610   -0.04058
 59 H     0.14198   -0.01220    0.00476
 60 H     0.05304    0.00768   -0.16835
 61 H     0.01308    0.00815   -0.03031
 62 H     0.01505   -0.00941    0.00435
 63 H    -0.01929   -0.03027   -0.01813
 64 H     0.01013   -0.04085    0.01183
 65 O    -0.08937    0.07868   -0.16711
 66 O     0.15369   -0.05648   -0.18847
 67 O    -0.00490   -0.02960    0.01494
 68 O    -0.05317    0.33379    0.04855
 69 O     0.32090    0.03105    0.04568
 70 O    -0.22486   -0.00729    0.19370
 71 O    -0.12044   -0.21892   -0.14235
 72 O    -0.00813    0.06980    0.02840

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165436    1.480925   14.198256    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449337    3.703910   14.196773    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736394    1.481616   14.202605    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022506    3.703358   14.202840    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307173    4.439460   16.319520    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022869    2.219437   16.325175    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735708    4.444003   16.300122    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450921    2.219991   16.310080    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734446    5.931867   14.200923    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022492    8.156073   14.202478    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305762    5.928994   14.208523    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588197    8.156712   14.202387    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594358    6.670189   16.309401    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306312    8.900266   16.314273    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019307    6.670854   16.307416    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304360    1.478882   14.202319    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589144    3.705079   14.197976    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164387    4.443965   16.298667    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591129    2.219863   16.307095    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165206    5.932239   14.200441    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450238    8.156128   14.197195    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735440    8.897649   16.298458    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448610    6.671246   16.309105    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165233    8.898213   16.294927    ( 0.0000,  0.0000,  0.0000)
  48 H      0.164591    1.303262   20.033812    ( 0.0000,  0.0000,  0.0000)
  49 H      7.133061    2.228651   18.971816    ( 0.0000,  0.0000,  0.0000)
  50 H      5.902736    2.120162   20.651492    ( 0.0000,  0.0000,  0.0000)
  51 H      2.826519    4.295137   20.015753    ( 0.0000,  0.0000,  0.0000)
  52 H      4.014718    4.196393   18.967379    ( 0.0000,  0.0000,  0.0000)
  53 H      0.624930    3.602748   20.068226    ( 0.0000,  0.0000,  0.0000)
  54 H      1.016793    4.657728   18.964052    ( 0.0000,  0.0000,  0.0000)
  55 H      4.431866    1.288606   20.601578    ( 0.0000,  0.0000,  0.0000)
  56 H      4.461006    2.987987   20.621706    ( 0.0000,  0.0000,  0.0000)
  57 H      0.503582    5.960468   20.712456    ( 0.0000,  0.0000,  0.0000)
  58 H      6.846122    6.737355   20.964169    ( 0.0000,  0.0000,  0.0000)
  59 H      2.792709    8.949672   20.018209    ( 0.0000,  0.0000,  0.0000)
  60 H      3.980868    9.028100   18.965398    ( 0.0000,  0.0000,  0.0000)
  61 H      0.697801    8.013574   20.408537    ( 0.0000,  0.0000,  0.0000)
  62 H      1.004989    8.688259   18.963966    ( 0.0000,  0.0000,  0.0000)
  63 H      4.670068    5.814145   20.500155    ( 0.0000,  0.0000,  0.0000)
  64 H      4.644119    7.397976   20.500382    ( 0.0000,  0.0000,  0.0000)
  65 O      7.307028    2.166404   19.958718    ( 0.0000,  0.0000,  0.0000)
  66 O      3.846859    4.243629   19.954521    ( 0.0000,  0.0000,  0.0000)
  67 O      1.112272    8.884634   19.936378    ( 0.0000,  0.0000,  0.0000)
  68 O      4.924393    2.128753   21.031968    ( 0.0000,  0.0000,  0.0000)
  69 O      0.140326    6.823413   21.060469    ( 0.0000,  0.0000,  0.0000)
  70 O      3.818615    8.990652   19.951101    ( 0.0000,  0.0000,  0.0000)
  71 O      1.134407    4.466705   19.939158    ( 0.0000,  0.0000,  0.0000)
  72 O      5.149772    6.613805   20.846104    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:29:45  -3.72   +inf  -266.945494    3             
iter:   2  02:30:03  -4.52  -3.14  -266.940567    3             
iter:   3  02:30:20  -5.21  -3.23  -266.936982    3             
iter:   4  02:30:38  -5.06  -3.45  -266.935634    3             
iter:   5  02:30:56  -5.26  -3.60  -266.934550    3             
iter:   6  02:31:13  -5.63  -3.81  -266.934532    2             
iter:   7  02:31:31  -5.66  -4.01  -266.934706    2             
iter:   8  02:31:49  -6.61  -4.04  -266.934569    2             
iter:   9  02:32:06  -6.10  -4.15  -266.934423    2             
iter:  10  02:32:24  -7.26  -4.39  -266.934444    2             
iter:  11  02:32:42  -7.07  -4.49  -266.934396    2             
iter:  12  02:32:59  -7.37  -4.54  -266.934413    2             
iter:  13  02:33:17  -7.54  -4.77  -266.934411    2             

Converged after 13 iterations.

Dipole moment: (22.123238, -5.912423, 0.140028) |e|*Ang

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

Kinetic:       -620.156678
Potential:     +464.818673
External:        +0.000000
XC:            -122.247811
Entropy (-ST):   -0.554292
Local:          +10.928551
--------------------------
Free energy:   -267.211557
Extrapolated:  -266.934411

Fermi level: -2.20777

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.45329    0.23023
  0   295     -2.41951    0.22315
  0   296     -2.39525    0.21675
  0   297     -2.24545    0.14827

  1   294     -2.50620    0.23797
  1   295     -2.49086    0.23608
  1   296     -2.44476    0.22863
  1   297     -2.34888    0.20099


No gap

Forces in eV/Ang:
  0 Cu    0.00060   -0.00273    0.04101
  1 Cu    0.00327    0.00143    0.04080
  2 Cu    0.00062   -0.00267    0.04246
  3 Cu    0.00073    0.00242    0.04416
  4 Cu    0.00606    0.00026   -0.01175
  5 Cu    0.00582    0.00067   -0.00864
  6 Cu   -0.00159   -0.00254   -0.01000
  7 Cu   -0.00059   -0.00438    0.00281
  8 Cu    0.00258    0.00286    0.00320
  9 Cu    0.00302   -0.00258    0.00491
 10 Cu    0.00153    0.00160    0.00253
 11 Cu   -0.00171   -0.00202    0.00510
 12 Cu   -0.00345   -0.00430   -0.00210
 13 Cu   -0.00437   -0.00125   -0.00144
 14 Cu   -0.00059   -0.00675   -0.00047
 15 Cu    0.00534   -0.00297    0.00474
 16 Cu    0.00059    0.00050    0.04494
 17 Cu    0.00220    0.00217    0.03845
 18 Cu    0.00046    0.00369    0.04210
 19 Cu   -0.00159    0.00281    0.04396
 20 Cu    0.00098   -0.01016    0.00221
 21 Cu    0.00617    0.00319    0.00974
 22 Cu   -0.00504    0.00858    0.00045
 23 Cu    0.00072   -0.00174    0.00343
 24 Cu   -0.00054    0.00186    0.00455
 25 Cu   -0.00119   -0.00236    0.00096
 26 Cu   -0.00093   -0.00070   -0.00104
 27 Cu    0.00205    0.00266   -0.00138
 28 Cu   -0.00147    0.00410    0.00042
 29 Cu   -0.00266    0.00167   -0.00057
 30 Cu    0.00002    0.00020    0.04532
 31 Cu   -0.00259    0.00157    0.04224
 32 Cu   -0.00051   -0.00442   -0.00023
 33 Cu   -0.00085    0.00066   -0.02495
 34 Cu   -0.00378    0.00141    0.00126
 35 Cu   -0.00118   -0.00170    0.00518
 36 Cu    0.00397   -0.00350    0.00519
 37 Cu   -0.00027   -0.00323    0.00721
 38 Cu    0.00034    0.00417    0.04362
 39 Cu    0.00055    0.00210    0.04597
 40 Cu   -0.00549    0.00002   -0.00674
 41 Cu    0.00843   -0.00057   -0.00691
 42 Cu    0.00252    0.00272   -0.00605
 43 Cu    0.00051   -0.00280   -0.00374
 44 Cu    0.00196    0.00140    0.00003
 45 Cu   -0.00130    0.00450    0.00117
 46 Cu    0.00087    0.00105    0.00393
 47 Cu    0.00342    0.00215    0.00386
 48 H     0.02362   -0.02032    0.02008
 49 H    -0.00937   -0.04187    0.05830
 50 H    -0.03306   -0.01249    0.00405
 51 H     0.02925   -0.01101    0.00149
 52 H    -0.02170    0.00408    0.07895
 53 H    -0.03497    0.04620   -0.03236
 54 H    -0.02623   -0.04921    0.03966
 55 H     0.00578   -0.02198   -0.03141
 56 H     0.04117   -0.08871    0.02603
 57 H    -0.00535   -0.02210   -0.01430
 58 H    -0.05678   -0.00394   -0.01943
 59 H    -0.00811   -0.00405    0.01944
 60 H     0.01510    0.00198   -0.02065
 61 H     0.00592   -0.00739   -0.01068
 62 H     0.01391    0.00176   -0.02270
 63 H     0.00381    0.00630    0.00162
 64 H     0.00420   -0.04498    0.01652
 65 O    -0.03856    0.00627   -0.09474
 66 O    -0.00459    0.01256   -0.05996
 67 O     0.00071   -0.00567    0.01309
 68 O    -0.01302    0.12954    0.03147
 69 O     0.07210   -0.01759    0.03411
 70 O    -0.00203    0.00047    0.03071
 71 O     0.05125   -0.02002   -0.00891
 72 O    -0.01314    0.02620   -0.00623

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165667    1.480927   14.198098    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449702    3.703824   14.196493    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736591    1.481395   14.202348    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022357    3.703088   14.202530    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307360    4.439435   16.317283    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022868    2.219167   16.324124    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735370    4.443599   16.299134    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450998    2.219651   16.309689    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734598    5.931691   14.200528    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022445    8.155702   14.202547    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305663    5.928927   14.207892    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588285    8.156418   14.201847    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594714    6.670065   16.307105    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306530    8.899942   16.313231    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019303    6.670519   16.305766    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304112    1.478584   14.201783    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589133    3.704935   14.197630    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164782    4.444042   16.297312    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591310    2.219365   16.306618    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165269    5.932306   14.199198    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450365    8.156048   14.196915    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735241    8.897093   16.297695    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448457    6.670971   16.307670    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165406    8.897618   16.294642    ( 0.0000,  0.0000,  0.0000)
  48 H      0.165317    1.293035   20.037356    ( 0.0000,  0.0000,  0.0000)
  49 H      7.126549    2.205652   18.969320    ( 0.0000,  0.0000,  0.0000)
  50 H      5.897321    2.116566   20.656364    ( 0.0000,  0.0000,  0.0000)
  51 H      2.820259    4.286018   20.011786    ( 0.0000,  0.0000,  0.0000)
  52 H      4.007986    4.189626   18.971404    ( 0.0000,  0.0000,  0.0000)
  53 H      0.615917    3.600877   20.056174    ( 0.0000,  0.0000,  0.0000)
  54 H      1.017014    4.647814   18.962779    ( 0.0000,  0.0000,  0.0000)
  55 H      4.430109    1.290334   20.605077    ( 0.0000,  0.0000,  0.0000)
  56 H      4.461812    2.981657   20.626463    ( 0.0000,  0.0000,  0.0000)
  57 H      0.508336    5.959738   20.699778    ( 0.0000,  0.0000,  0.0000)
  58 H      6.852734    6.739902   20.958254    ( 0.0000,  0.0000,  0.0000)
  59 H      2.793090    8.955010   20.025229    ( 0.0000,  0.0000,  0.0000)
  60 H      3.979820    9.031533   18.967030    ( 0.0000,  0.0000,  0.0000)
  61 H      0.700455    8.009789   20.400988    ( 0.0000,  0.0000,  0.0000)
  62 H      1.016267    8.702355   18.956690    ( 0.0000,  0.0000,  0.0000)
  63 H      4.667326    5.812307   20.511430    ( 0.0000,  0.0000,  0.0000)
  64 H      4.638041    7.391708   20.508019    ( 0.0000,  0.0000,  0.0000)
  65 O      7.302907    2.155584   19.952508    ( 0.0000,  0.0000,  0.0000)
  66 O      3.841167    4.248356   19.951897    ( 0.0000,  0.0000,  0.0000)
  67 O      1.116186    8.884370   19.932603    ( 0.0000,  0.0000,  0.0000)
  68 O      4.921509    2.131914   21.039840    ( 0.0000,  0.0000,  0.0000)
  69 O      0.146324    6.819263   21.061414    ( 0.0000,  0.0000,  0.0000)
  70 O      3.818921    8.992001   19.958507    ( 0.0000,  0.0000,  0.0000)
  71 O      1.137362    4.458999   19.936971    ( 0.0000,  0.0000,  0.0000)
  72 O      5.155405    6.611962   20.842803    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:33:48  -3.48   +inf  -266.940836    3             
iter:   2  02:34:06  -4.77  -3.26  -266.939118    3             
iter:   3  02:34:23  -5.18  -3.37  -266.939232    3             
iter:   4  02:34:41  -4.76  -3.33  -266.937070    3             
iter:   5  02:34:59  -5.31  -3.51  -266.936034    3             
iter:   6  02:35:16  -5.61  -3.76  -266.936014    2             
iter:   7  02:35:34  -5.55  -3.93  -266.936039    3             
iter:   8  02:35:52  -6.55  -4.11  -266.935929    2             
iter:   9  02:36:09  -6.05  -4.19  -266.935773    1             
iter:  10  02:36:27  -6.57  -4.33  -266.935822    2             
iter:  11  02:36:45  -7.00  -4.39  -266.935762    2             
iter:  12  02:37:02  -7.03  -4.57  -266.935764    2             
iter:  13  02:37:20  -7.62  -4.69  -266.935778    2             

Converged after 13 iterations.

Dipole moment: (21.818429, -6.070409, 0.147840) |e|*Ang

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

Kinetic:       -619.460930
Potential:     +464.253600
External:        +0.000000
XC:            -122.378637
Entropy (-ST):   -0.554213
Local:          +10.927295
--------------------------
Free energy:   -267.212884
Extrapolated:  -266.935778

Fermi level: -2.20183

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.44732    0.23023
  0   295     -2.41316    0.22305
  0   296     -2.38896    0.21665
  0   297     -2.23922    0.14810

  1   294     -2.50000    0.23794
  1   295     -2.48550    0.23616
  1   296     -2.43857    0.22858
  1   297     -2.34273    0.20090


No gap

Forces in eV/Ang:
  0 Cu    0.00066   -0.00156    0.04012
  1 Cu    0.00318    0.00155    0.03979
  2 Cu    0.00072   -0.00147    0.04110
  3 Cu    0.00083    0.00260    0.04333
  4 Cu    0.00613   -0.00046   -0.01326
  5 Cu    0.00565    0.00191   -0.00961
  6 Cu   -0.00156   -0.00296   -0.01118
  7 Cu   -0.00063   -0.00382    0.00163
  8 Cu    0.00147    0.00185    0.00062
  9 Cu    0.00021   -0.00395    0.00168
 10 Cu   -0.00011    0.00084   -0.00012
 11 Cu   -0.00029   -0.00178    0.00199
 12 Cu   -0.00321   -0.00368   -0.00194
 13 Cu   -0.00374   -0.00352    0.00136
 14 Cu    0.00007   -0.00505   -0.00261
 15 Cu    0.00453   -0.00410    0.00717
 16 Cu    0.00061   -0.00076    0.04396
 17 Cu    0.00218    0.00195    0.03731
 18 Cu    0.00048    0.00240    0.04101
 19 Cu   -0.00160    0.00264    0.04265
 20 Cu    0.00071   -0.00950    0.00124
 21 Cu    0.00611    0.00157    0.00848
 22 Cu   -0.00541    0.00690   -0.00108
 23 Cu   -0.00048   -0.00156    0.00289
 24 Cu   -0.00001    0.00394    0.00184
 25 Cu   -0.00001   -0.00279   -0.00068
 26 Cu   -0.00063    0.00182   -0.00168
 27 Cu    0.00052    0.00268    0.00104
 28 Cu   -0.00118    0.00459    0.00396
 29 Cu   -0.00215    0.00247   -0.00026
 30 Cu   -0.00014    0.00138    0.04413
 31 Cu   -0.00259    0.00185    0.04139
 32 Cu   -0.00017   -0.00305   -0.00120
 33 Cu   -0.00078    0.00021   -0.02566
 34 Cu   -0.00098    0.00191    0.00001
 35 Cu    0.00005   -0.00273    0.00223
 36 Cu    0.00316   -0.00384    0.00436
 37 Cu    0.00029   -0.00484    0.00571
 38 Cu    0.00031    0.00290    0.04260
 39 Cu    0.00059    0.00195    0.04476
 40 Cu   -0.00532    0.00113   -0.00893
 41 Cu    0.00863   -0.00025   -0.00754
 42 Cu    0.00303    0.00101   -0.00782
 43 Cu    0.00062   -0.00424   -0.00168
 44 Cu    0.00103    0.00203   -0.00066
 45 Cu   -0.00065    0.00529    0.00572
 46 Cu    0.00197    0.00161    0.00364
 47 Cu    0.00243    0.00397    0.00423
 48 H    -0.01313    0.04543   -0.00508
 49 H    -0.03389   -0.03324   -0.08635
 50 H     0.01420    0.01696   -0.00525
 51 H     0.03285    0.00982    0.01144
 52 H     0.02960    0.01337   -0.14690
 53 H    -0.01946    0.01356    0.03661
 54 H     0.00319    0.00802   -0.01822
 55 H    -0.00961   -0.03265   -0.00390
 56 H    -0.01941    0.07449   -0.01920
 57 H    -0.03541    0.01162    0.02166
 58 H    -0.06447   -0.02755   -0.00951
 59 H    -0.02036   -0.01235    0.01690
 60 H    -0.01432   -0.01198    0.18513
 61 H     0.02104    0.00800   -0.03809
 62 H     0.00032   -0.03237   -0.02182
 63 H    -0.00098   -0.04052   -0.02248
 64 H     0.00495    0.00669    0.00175
 65 O     0.02031   -0.03201    0.09120
 66 O    -0.01611   -0.02823    0.17923
 67 O    -0.03565   -0.00891    0.06305
 68 O     0.03458   -0.07303    0.01577
 69 O     0.12246   -0.02876   -0.01416
 70 O     0.05478    0.03334   -0.18299
 71 O    -0.03803   -0.03444   -0.02200
 72 O    -0.00099    0.03156    0.02325

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165578    1.480926   14.198159    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449561    3.703858   14.196601    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736515    1.481481   14.202447    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022414    3.703193   14.202650    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307288    4.439445   16.318148    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022868    2.219271   16.324530    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735501    4.443755   16.299516    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450969    2.219783   16.309840    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734539    5.931759   14.200681    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022463    8.155845   14.202520    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305701    5.928953   14.208136    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588251    8.156532   14.202056    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594576    6.670113   16.307993    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306446    8.900067   16.313633    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019305    6.670648   16.306404    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304208    1.478699   14.201990    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589137    3.704991   14.197764    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164630    4.444012   16.297836    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591240    2.219557   16.306802    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165245    5.932280   14.199679    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450316    8.156079   14.197023    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735318    8.897308   16.297990    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448516    6.671077   16.308225    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165339    8.897848   16.294752    ( 0.0000,  0.0000,  0.0000)
  48 H      0.165036    1.296989   20.035986    ( 0.0000,  0.0000,  0.0000)
  49 H      7.129066    2.214543   18.970285    ( 0.0000,  0.0000,  0.0000)
  50 H      5.899415    2.117956   20.654481    ( 0.0000,  0.0000,  0.0000)
  51 H      2.822679    4.289543   20.013320    ( 0.0000,  0.0000,  0.0000)
  52 H      4.010588    4.192242   18.969848    ( 0.0000,  0.0000,  0.0000)
  53 H      0.619402    3.601600   20.060833    ( 0.0000,  0.0000,  0.0000)
  54 H      1.016929    4.651647   18.963271    ( 0.0000,  0.0000,  0.0000)
  55 H      4.430788    1.289666   20.603725    ( 0.0000,  0.0000,  0.0000)
  56 H      4.461500    2.984104   20.624624    ( 0.0000,  0.0000,  0.0000)
  57 H      0.506498    5.960020   20.704679    ( 0.0000,  0.0000,  0.0000)
  58 H      6.850178    6.738917   20.960541    ( 0.0000,  0.0000,  0.0000)
  59 H      2.792943    8.952946   20.022515    ( 0.0000,  0.0000,  0.0000)
  60 H      3.980225    9.030206   18.966399    ( 0.0000,  0.0000,  0.0000)
  61 H      0.699429    8.011252   20.403906    ( 0.0000,  0.0000,  0.0000)
  62 H      1.011907    8.696906   18.959503    ( 0.0000,  0.0000,  0.0000)
  63 H      4.668386    5.813018   20.507071    ( 0.0000,  0.0000,  0.0000)
  64 H      4.640391    7.394131   20.505067    ( 0.0000,  0.0000,  0.0000)
  65 O      7.304500    2.159767   19.954909    ( 0.0000,  0.0000,  0.0000)
  66 O      3.843368    4.246529   19.952911    ( 0.0000,  0.0000,  0.0000)
  67 O      1.114673    8.884472   19.934062    ( 0.0000,  0.0000,  0.0000)
  68 O      4.922624    2.130692   21.036797    ( 0.0000,  0.0000,  0.0000)
  69 O      0.144005    6.820867   21.061049    ( 0.0000,  0.0000,  0.0000)
  70 O      3.818803    8.991480   19.955644    ( 0.0000,  0.0000,  0.0000)
  71 O      1.136220    4.461978   19.937817    ( 0.0000,  0.0000,  0.0000)
  72 O      5.153227    6.612675   20.844079    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:37:51  -4.30   +inf  -266.937986    3             
iter:   2  02:38:09  -5.36  -3.54  -266.937298    3             
iter:   3  02:38:26  -5.99  -3.65  -266.937085    2             
iter:   4  02:38:44  -5.61  -3.75  -266.936872    3             
iter:   5  02:39:02  -6.01  -3.93  -266.936597    3             
iter:   6  02:39:19  -6.35  -4.11  -266.936596    2             
iter:   7  02:39:37  -6.22  -4.30  -266.936689    2             
iter:   8  02:39:55  -7.12  -4.37  -266.936656    2             
iter:   9  02:40:13  -6.64  -4.46  -266.936591    2             
iter:  10  02:40:30  -7.94  -4.70  -266.936607    2             

Converged after 10 iterations.

Dipole moment: (21.934201, -6.007782, 0.143677) |e|*Ang

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

Kinetic:       -619.781460
Potential:     +464.520627
External:        +0.000000
XC:            -122.322568
Entropy (-ST):   -0.554200
Local:          +10.923893
--------------------------
Free energy:   -267.213708
Extrapolated:  -266.936607

Fermi level: -2.20453

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.44993    0.23021
  0   295     -2.41599    0.22308
  0   296     -2.39177    0.21668
  0   297     -2.24201    0.14816

  1   294     -2.50280    0.23795
  1   295     -2.48804    0.23614
  1   296     -2.44137    0.22860
  1   297     -2.34557    0.20095


No gap

Forces in eV/Ang:
  0 Cu    0.00067   -0.00205    0.04183
  1 Cu    0.00320    0.00137    0.04154
  2 Cu    0.00076   -0.00191    0.04301
  3 Cu    0.00081    0.00240    0.04510
  4 Cu    0.00602   -0.00025   -0.01167
  5 Cu    0.00561    0.00164   -0.00861
  6 Cu   -0.00149   -0.00296   -0.00969
  7 Cu   -0.00058   -0.00388    0.00255
  8 Cu    0.00170    0.00338    0.00279
  9 Cu    0.00101   -0.00360    0.00504
 10 Cu    0.00035    0.00226    0.00192
 11 Cu   -0.00072   -0.00201    0.00521
 12 Cu   -0.00269   -0.00315   -0.00143
 13 Cu   -0.00411   -0.00286    0.00133
 14 Cu    0.00011   -0.00539    0.00001
 15 Cu    0.00519   -0.00379    0.00669
 16 Cu    0.00058   -0.00024    0.04566
 17 Cu    0.00212    0.00213    0.03887
 18 Cu    0.00051    0.00293    0.04278
 19 Cu   -0.00163    0.00287    0.04438
 20 Cu    0.00078   -0.00962    0.00173
 21 Cu    0.00602    0.00201    0.00948
 22 Cu   -0.00521    0.00727    0.00016
 23 Cu   -0.00007   -0.00285    0.00417
 24 Cu   -0.00008    0.00326    0.00303
 25 Cu   -0.00029   -0.00381    0.00123
 26 Cu   -0.00057    0.00116   -0.00100
 27 Cu    0.00065    0.00131    0.00322
 28 Cu   -0.00273    0.00384    0.00668
 29 Cu   -0.00215    0.00225    0.00428
 30 Cu   -0.00019    0.00090    0.04590
 31 Cu   -0.00260    0.00169    0.04318
 32 Cu   -0.00023   -0.00332   -0.00015
 33 Cu   -0.00079    0.00023   -0.02420
 34 Cu   -0.00166    0.00287    0.00152
 35 Cu   -0.00024   -0.00268    0.00594
 36 Cu    0.00250   -0.00359    0.00522
 37 Cu   -0.00023   -0.00306    0.00672
 38 Cu    0.00030    0.00337    0.04430
 39 Cu    0.00067    0.00219    0.04639
 40 Cu   -0.00531    0.00083   -0.00778
 41 Cu    0.00852   -0.00036   -0.00716
 42 Cu    0.00290    0.00145   -0.00645
 43 Cu    0.00047   -0.00494   -0.00094
 44 Cu    0.00109    0.00197   -0.00020
 45 Cu   -0.00053    0.00472    0.00781
 46 Cu    0.00177    0.00154    0.00722
 47 Cu    0.00407    0.00297    0.00763
 48 H     0.00059    0.02129    0.00273
 49 H    -0.02272   -0.03041   -0.02893
 50 H    -0.00151    0.00722   -0.00372
 51 H     0.03193    0.00359    0.00652
 52 H     0.01017    0.01180   -0.05824
 53 H    -0.02199    0.02707    0.01260
 54 H    -0.00775   -0.01117    0.00498
 55 H    -0.00569   -0.03082   -0.01612
 56 H     0.00532    0.01058   -0.00159
 57 H    -0.02515   -0.00167    0.00997
 58 H    -0.06271   -0.01860   -0.01232
 59 H    -0.01587   -0.00965    0.01700
 60 H    -0.00238   -0.00676    0.10590
 61 H     0.01379    0.00154   -0.02520
 62 H     0.00208   -0.02261   -0.02134
 63 H     0.00040   -0.02248   -0.01582
 64 H     0.00509   -0.01122    0.00636
 65 O    -0.01926   -0.03501    0.01356
 66 O    -0.01182   -0.02051    0.06602
 67 O    -0.01154    0.00314    0.03803
 68 O     0.01366    0.01768    0.01962
 69 O     0.09802   -0.01156   -0.00849
 70 O     0.03274    0.02682   -0.08835
 71 O    -0.00306   -0.03123   -0.03184
 72 O    -0.01770    0.02806    0.02557

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165910    1.481226   14.198475    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449924    3.703446   14.197019    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736694    1.481533   14.202593    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022254    3.702790   14.203011    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307147    4.439163   16.316638    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022493    2.218825   16.323859    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735350    4.442996   16.298868    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451543    2.219172   16.310135    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734659    5.931336   14.200795    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022439    8.155855   14.202840    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305595    5.928507   14.207781    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588251    8.156403   14.201616    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594850    6.670085   16.306875    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306316    8.900090   16.313636    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019106    6.670545   16.305909    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303879    1.478729   14.201904    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589092    3.704617   14.198183    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165123    4.443729   16.297480    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591324    2.218936   16.307127    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165330    5.931827   14.198773    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450526    8.156190   14.196857    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735197    8.897286   16.298177    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448625    6.670951   16.308008    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165831    8.897620   16.295285    ( 0.0000,  0.0000,  0.0000)
  48 H      0.165499    1.291667   20.037018    ( 0.0000,  0.0000,  0.0000)
  49 H      7.121767    2.196515   18.963273    ( 0.0000,  0.0000,  0.0000)
  50 H      5.895837    2.116153   20.657240    ( 0.0000,  0.0000,  0.0000)
  51 H      2.821134    4.283612   20.009849    ( 0.0000,  0.0000,  0.0000)
  52 H      4.007556    4.188907   18.966424    ( 0.0000,  0.0000,  0.0000)
  53 H      0.611866    3.604961   20.052482    ( 0.0000,  0.0000,  0.0000)
  54 H      1.015275    4.644905   18.963076    ( 0.0000,  0.0000,  0.0000)
  55 H      4.430109    1.289062   20.604420    ( 0.0000,  0.0000,  0.0000)
  56 H      4.463593    2.979484   20.628279    ( 0.0000,  0.0000,  0.0000)
  57 H      0.507562    5.955881   20.696426    ( 0.0000,  0.0000,  0.0000)
  58 H      6.851885    6.737950   20.956352    ( 0.0000,  0.0000,  0.0000)
  59 H      2.793417    8.955579   20.027472    ( 0.0000,  0.0000,  0.0000)
  60 H      3.981491    9.032657   18.975359    ( 0.0000,  0.0000,  0.0000)
  61 H      0.703194    8.008942   20.395672    ( 0.0000,  0.0000,  0.0000)
  62 H      1.018885    8.701991   18.953016    ( 0.0000,  0.0000,  0.0000)
  63 H      4.667094    5.809142   20.511964    ( 0.0000,  0.0000,  0.0000)
  64 H      4.636147    7.390641   20.509391    ( 0.0000,  0.0000,  0.0000)
  65 O      7.299716    2.149367   19.952348    ( 0.0000,  0.0000,  0.0000)
  66 O      3.838055    4.246908   19.956894    ( 0.0000,  0.0000,  0.0000)
  67 O      1.116566    8.883704   19.931648    ( 0.0000,  0.0000,  0.0000)
  68 O      4.919976    2.135694   21.042695    ( 0.0000,  0.0000,  0.0000)
  69 O      0.150472    6.817343   21.061238    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822520    8.995936   19.952818    ( 0.0000,  0.0000,  0.0000)
  71 O      1.136386    4.453267   19.930488    ( 0.0000,  0.0000,  0.0000)
  72 O      5.156823    6.612100   20.844266    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:41:01  -3.61   +inf  -266.938826    3             
iter:   2  02:41:19  -4.85  -3.30  -266.936834    3             
iter:   3  02:41:36  -5.08  -3.35  -266.937046    3             
iter:   4  02:41:54  -4.49  -3.30  -266.932636    3             
iter:   5  02:42:12  -5.42  -3.57  -266.931673    3             
iter:   6  02:42:29  -5.40  -3.76  -266.931593    3             
iter:   7  02:42:47  -5.95  -3.95  -266.931513    2             
iter:   8  02:43:05  -6.14  -4.06  -266.931424    2             
iter:   9  02:43:22  -6.25  -4.19  -266.931308    2             
iter:  10  02:43:40  -7.21  -4.38  -266.931307    2             
iter:  11  02:43:58  -6.88  -4.49  -266.931277    2             
iter:  12  02:44:15  -7.38  -4.40  -266.931285    2             
iter:  13  02:44:33  -7.55  -4.58  -266.931291    2             

Converged after 13 iterations.

Dipole moment: (21.601204, -6.285901, 0.144706) |e|*Ang

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

Kinetic:       -619.413026
Potential:     +464.225719
External:        +0.000000
XC:            -122.391698
Entropy (-ST):   -0.554224
Local:          +10.924826
--------------------------
Free energy:   -267.208403
Extrapolated:  -266.931291

Fermi level: -2.20432

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.44949    0.23017
  0   295     -2.41591    0.22311
  0   296     -2.39164    0.21671
  0   297     -2.24173    0.14812

  1   294     -2.50256    0.23794
  1   295     -2.48793    0.23615
  1   296     -2.44103    0.22857
  1   297     -2.34516    0.20088


No gap

Forces in eV/Ang:
  0 Cu    0.00056   -0.00245    0.04003
  1 Cu    0.00309    0.00168    0.03998
  2 Cu    0.00065   -0.00257    0.04129
  3 Cu    0.00092    0.00266    0.04343
  4 Cu    0.00613   -0.00043   -0.01235
  5 Cu    0.00607    0.00165   -0.00911
  6 Cu   -0.00187   -0.00255   -0.01057
  7 Cu   -0.00118   -0.00457    0.00189
  8 Cu   -0.00031   -0.00031   -0.00051
  9 Cu   -0.00010   -0.00316   -0.00037
 10 Cu   -0.00066    0.00016   -0.00251
 11 Cu   -0.00016   -0.00093   -0.00058
 12 Cu   -0.00146   -0.00503   -0.00110
 13 Cu   -0.00074   -0.00130    0.00195
 14 Cu    0.00100   -0.00505   -0.00176
 15 Cu    0.00203   -0.00054    0.00599
 16 Cu    0.00033    0.00022    0.04375
 17 Cu    0.00227    0.00205    0.03712
 18 Cu    0.00055    0.00333    0.04127
 19 Cu   -0.00170    0.00252    0.04244
 20 Cu   -0.00009   -0.00966    0.00058
 21 Cu    0.00557    0.00173    0.00817
 22 Cu   -0.00564    0.00668   -0.00261
 23 Cu   -0.00049   -0.00106    0.00120
 24 Cu    0.00013    0.00273   -0.00115
 25 Cu   -0.00103   -0.00123   -0.00041
 26 Cu    0.00015    0.00352   -0.00118
 27 Cu   -0.00028   -0.00103   -0.00103
 28 Cu   -0.00056    0.00544    0.00063
 29 Cu   -0.00063    0.00034   -0.00304
 30 Cu    0.00004    0.00039    0.04424
 31 Cu   -0.00258    0.00171    0.04124
 32 Cu    0.00003   -0.00317   -0.00040
 33 Cu   -0.00042    0.00063   -0.02485
 34 Cu    0.00131    0.00124   -0.00012
 35 Cu    0.00019   -0.00323    0.00090
 36 Cu    0.00081   -0.00535    0.00017
 37 Cu   -0.00040   -0.00064    0.00336
 38 Cu    0.00051    0.00396    0.04198
 39 Cu    0.00060    0.00191    0.04464
 40 Cu   -0.00479    0.00109   -0.01002
 41 Cu    0.00898   -0.00050   -0.00751
 42 Cu    0.00382    0.00089   -0.00843
 43 Cu    0.00167   -0.00253    0.00044
 44 Cu    0.00004    0.00104   -0.00211
 45 Cu    0.00038    0.00529    0.00169
 46 Cu    0.00123   -0.00099   -0.00012
 47 Cu    0.00039    0.00487   -0.00150
 48 H    -0.00071    0.00315    0.00378
 49 H     0.00611   -0.04328    0.13639
 50 H     0.01347    0.02673    0.00893
 51 H    -0.09286    0.00961    0.03869
 52 H    -0.02893    0.03708    0.23994
 53 H    -0.12181   -0.17807    0.05816
 54 H    -0.02537    0.04731   -0.24655
 55 H     0.01617    0.04839    0.03227
 56 H    -0.08878    0.18190   -0.05891
 57 H    -0.03235    0.05307    0.04061
 58 H     0.10316   -0.00033    0.01583
 59 H     0.08880   -0.00288   -0.02101
 60 H     0.06567    0.01386   -0.36530
 61 H     0.00379   -0.02703   -0.00070
 62 H     0.01185   -0.00939    0.06317
 63 H     0.06829    0.07004    0.02950
 64 H     0.03728   -0.01783    0.01377
 65 O    -0.05577    0.04202   -0.14121
 66 O     0.19177   -0.02742   -0.27175
 67 O     0.01959    0.00583   -0.05676
 68 O     0.08753   -0.31258   -0.00174
 69 O    -0.06005   -0.09959   -0.06984
 70 O    -0.16218    0.01362    0.43418
 71 O     0.07407    0.14022    0.18147
 72 O    -0.10952   -0.05948   -0.04657

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165656    1.480997   14.198233    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449646    3.703761   14.196699    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736557    1.481493   14.202482    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022377    3.703098   14.202735    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307255    4.439379   16.317794    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022780    2.219167   16.324373    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735465    4.443577   16.299364    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451103    2.219640   16.309909    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734567    5.931660   14.200708    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022457    8.155847   14.202595    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305676    5.928848   14.208053    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588251    8.156502   14.201953    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594640    6.670107   16.307731    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306415    8.900073   16.313634    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019258    6.670624   16.306288    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304131    1.478706   14.201970    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589127    3.704903   14.197862    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164745    4.443946   16.297753    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591260    2.219412   16.306878    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165265    5.932174   14.199466    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450365    8.156105   14.196984    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735289    8.897303   16.298034    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448542    6.671048   16.308174    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165454    8.897795   16.294877    ( 0.0000,  0.0000,  0.0000)
  48 H      0.165145    1.295741   20.036228    ( 0.0000,  0.0000,  0.0000)
  49 H      7.127355    2.210317   18.968641    ( 0.0000,  0.0000,  0.0000)
  50 H      5.898576    2.117533   20.655127    ( 0.0000,  0.0000,  0.0000)
  51 H      2.822317    4.288153   20.012506    ( 0.0000,  0.0000,  0.0000)
  52 H      4.009877    4.191460   18.969045    ( 0.0000,  0.0000,  0.0000)
  53 H      0.617635    3.602388   20.058875    ( 0.0000,  0.0000,  0.0000)
  54 H      1.016541    4.650066   18.963225    ( 0.0000,  0.0000,  0.0000)
  55 H      4.430629    1.289524   20.603887    ( 0.0000,  0.0000,  0.0000)
  56 H      4.461991    2.983021   20.625481    ( 0.0000,  0.0000,  0.0000)
  57 H      0.506748    5.959050   20.702744    ( 0.0000,  0.0000,  0.0000)
  58 H      6.850578    6.738690   20.959559    ( 0.0000,  0.0000,  0.0000)
  59 H      2.793054    8.953563   20.023677    ( 0.0000,  0.0000,  0.0000)
  60 H      3.980522    9.030780   18.968500    ( 0.0000,  0.0000,  0.0000)
  61 H      0.700312    8.010711   20.401976    ( 0.0000,  0.0000,  0.0000)
  62 H      1.013543    8.698098   18.957982    ( 0.0000,  0.0000,  0.0000)
  63 H      4.668083    5.812109   20.508218    ( 0.0000,  0.0000,  0.0000)
  64 H      4.639396    7.393313   20.506080    ( 0.0000,  0.0000,  0.0000)
  65 O      7.303379    2.157329   19.954308    ( 0.0000,  0.0000,  0.0000)
  66 O      3.842122    4.246618   19.953845    ( 0.0000,  0.0000,  0.0000)
  67 O      1.115117    8.884292   19.933496    ( 0.0000,  0.0000,  0.0000)
  68 O      4.922003    2.131865   21.038180    ( 0.0000,  0.0000,  0.0000)
  69 O      0.145521    6.820041   21.061093    ( 0.0000,  0.0000,  0.0000)
  70 O      3.819674    8.992524   19.954981    ( 0.0000,  0.0000,  0.0000)
  71 O      1.136259    4.459936   19.936099    ( 0.0000,  0.0000,  0.0000)
  72 O      5.154070    6.612540   20.844123    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:45:04  -3.87   +inf  -266.941390    2             
iter:   2  02:45:22  -5.22  -3.45  -266.940157    3             
iter:   3  02:45:39  -4.67  -3.53  -266.940810    3             
iter:   4  02:45:57  -5.04  -3.39  -266.938306    2             
iter:   5  02:46:15  -5.37  -3.67  -266.937433    3             
iter:   6  02:46:32  -5.44  -3.90  -266.937459    2             
iter:   7  02:46:50  -6.12  -4.04  -266.937216    2             
iter:   8  02:47:08  -6.46  -4.21  -266.937167    2             
iter:   9  02:47:25  -6.57  -4.38  -266.937184    2             
iter:  10  02:47:43  -6.96  -4.49  -266.937209    2             
iter:  11  02:48:01  -7.33  -4.56  -266.937184    2             
iter:  12  02:48:18  -7.39  -4.76  -266.937195    2             
iter:  13  02:48:36  -7.70  -4.77  -266.937179    2             

Converged after 13 iterations.

Dipole moment: (21.854946, -6.073456, 0.143803) |e|*Ang

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

Kinetic:       -619.754045
Potential:     +464.501709
External:        +0.000000
XC:            -122.333448
Entropy (-ST):   -0.554206
Local:          +10.925708
--------------------------
Free energy:   -267.214282
Extrapolated:  -266.937179

Fermi level: -2.20474

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.45006    0.23020
  0   295     -2.41621    0.22308
  0   296     -2.39198    0.21668
  0   297     -2.24220    0.14814

  1   294     -2.50300    0.23795
  1   295     -2.48831    0.23614
  1   296     -2.44155    0.22859
  1   297     -2.34565    0.20090


No gap

Forces in eV/Ang:
  0 Cu    0.00058   -0.00164    0.04083
  1 Cu    0.00325    0.00136    0.04059
  2 Cu    0.00062   -0.00163    0.04173
  3 Cu    0.00072    0.00231    0.04396
  4 Cu    0.00625   -0.00040   -0.01253
  5 Cu    0.00582    0.00172   -0.00916
  6 Cu   -0.00155   -0.00284   -0.01056
  7 Cu   -0.00058   -0.00395    0.00217
  8 Cu    0.00141    0.00245    0.00296
  9 Cu   -0.00014   -0.00378    0.00401
 10 Cu   -0.00010    0.00086    0.00136
 11 Cu   -0.00051   -0.00241    0.00210
 12 Cu   -0.00315   -0.00526    0.00327
 13 Cu   -0.00329   -0.00079    0.00327
 14 Cu    0.00018   -0.00634    0.00451
 15 Cu    0.00353   -0.00280    0.00597
 16 Cu    0.00067   -0.00061    0.04494
 17 Cu    0.00224    0.00225    0.03812
 18 Cu    0.00047    0.00252    0.04192
 19 Cu   -0.00153    0.00288    0.04369
 20 Cu    0.00052   -0.00956    0.00147
 21 Cu    0.00622    0.00184    0.00893
 22 Cu   -0.00554    0.00695   -0.00059
 23 Cu   -0.00086   -0.00153    0.00208
 24 Cu   -0.00029    0.00388    0.00155
 25 Cu    0.00021   -0.00265   -0.00097
 26 Cu   -0.00036    0.00200   -0.00147
 27 Cu    0.00154    0.00214    0.00455
 28 Cu    0.00001    0.00533    0.00556
 29 Cu   -0.00219    0.00058    0.00565
 30 Cu    0.00004    0.00127    0.04495
 31 Cu   -0.00255    0.00156    0.04205
 32 Cu   -0.00039   -0.00319   -0.00078
 33 Cu   -0.00094    0.00031   -0.02488
 34 Cu   -0.00093    0.00183    0.00103
 35 Cu    0.00064   -0.00301    0.00457
 36 Cu    0.00294   -0.00509    0.00242
 37 Cu    0.00059   -0.00342    0.00708
 38 Cu    0.00026    0.00302    0.04333
 39 Cu    0.00044    0.00221    0.04551
 40 Cu   -0.00538    0.00094   -0.00849
 41 Cu    0.00886   -0.00016   -0.00709
 42 Cu    0.00303    0.00117   -0.00706
 43 Cu    0.00074   -0.00439   -0.00072
 44 Cu    0.00105    0.00225   -0.00024
 45 Cu   -0.00188    0.00574    0.00373
 46 Cu    0.00092    0.00077    0.00715
 47 Cu    0.00250    0.00463    0.00690
 48 H     0.00034    0.01600    0.00391
 49 H    -0.01665   -0.03565    0.00917
 50 H     0.00151    0.01109    0.00016
 51 H     0.00168    0.00481    0.01479
 52 H     0.00046    0.01723    0.01201
 53 H    -0.04525   -0.01972    0.02198
 54 H    -0.01242    0.00033   -0.05161
 55 H     0.00024   -0.01134   -0.00430
 56 H    -0.01619    0.04874   -0.01295
 57 H    -0.02571    0.01061    0.01543
 58 H    -0.02366   -0.01422   -0.00657
 59 H     0.00779   -0.00807    0.00817
 60 H     0.01263   -0.00202   -0.00052
 61 H     0.01258   -0.00417   -0.02006
 62 H     0.00581   -0.01793   -0.00191
 63 H     0.01597   -0.00091   -0.00385
 64 H     0.01208   -0.01270    0.00808
 65 O    -0.02512   -0.01706   -0.01608
 66 O     0.03869   -0.01377   -0.00642
 67 O    -0.00934   -0.00424    0.02159
 68 O     0.03261   -0.05914    0.01476
 69 O     0.06271   -0.03612   -0.01645
 70 O    -0.00789    0.02167    0.02197
 71 O     0.00741    0.01033    0.02463
 72 O    -0.02994    0.00774    0.00458

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165949    1.481338   14.198946    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449791    3.703207   14.197491    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736625    1.481580   14.202902    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022268    3.702667   14.203189    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.306857    4.438840   16.317652    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022313    2.218969   16.324388    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735480    4.442697   16.299672    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451723    2.219113   16.310732    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734558    5.931294   14.200932    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022443    8.156164   14.202883    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305639    5.928362   14.207731    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588228    8.156604   14.201679    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594875    6.670205   16.307778    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306352    8.900437   16.314330    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018961    6.670490   16.306929    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303916    1.478845   14.202228    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589171    3.704426   14.198655    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165256    4.443378   16.298024    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591339    2.218840   16.307944    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165373    5.931506   14.199059    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450559    8.156340   14.196991    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735106    8.897704   16.298509    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448729    6.670936   16.308911    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165908    8.897990   16.295939    ( 0.0000,  0.0000,  0.0000)
  48 H      0.165295    1.294826   20.035628    ( 0.0000,  0.0000,  0.0000)
  49 H      7.121813    2.198644   18.964899    ( 0.0000,  0.0000,  0.0000)
  50 H      5.897067    2.117376   20.656953    ( 0.0000,  0.0000,  0.0000)
  51 H      2.822260    4.285893   20.011223    ( 0.0000,  0.0000,  0.0000)
  52 H      4.009000    4.192181   18.968794    ( 0.0000,  0.0000,  0.0000)
  53 H      0.609318    3.603351   20.057085    ( 0.0000,  0.0000,  0.0000)
  54 H      1.013689    4.648143   18.958419    ( 0.0000,  0.0000,  0.0000)
  55 H      4.431254    1.288754   20.603735    ( 0.0000,  0.0000,  0.0000)
  56 H      4.462811    2.983612   20.627345    ( 0.0000,  0.0000,  0.0000)
  57 H      0.504910    5.954308   20.699816    ( 0.0000,  0.0000,  0.0000)
  58 H      6.852101    6.735641   20.957999    ( 0.0000,  0.0000,  0.0000)
  59 H      2.795080    8.953826   20.025840    ( 0.0000,  0.0000,  0.0000)
  60 H      3.984137    9.032083   18.970229    ( 0.0000,  0.0000,  0.0000)
  61 H      0.703854    8.008806   20.395888    ( 0.0000,  0.0000,  0.0000)
  62 H      1.016249    8.696463   18.955265    ( 0.0000,  0.0000,  0.0000)
  63 H      4.670135    5.809959   20.508906    ( 0.0000,  0.0000,  0.0000)
  64 H      4.638116    7.391953   20.507650    ( 0.0000,  0.0000,  0.0000)
  65 O      7.298653    2.151433   19.950163    ( 0.0000,  0.0000,  0.0000)
  66 O      3.842567    4.244856   19.953504    ( 0.0000,  0.0000,  0.0000)
  67 O      1.115593    8.883256   19.931532    ( 0.0000,  0.0000,  0.0000)
  68 O      4.922211    2.130897   21.041103    ( 0.0000,  0.0000,  0.0000)
  69 O      0.147699    6.815047   21.060216    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822192    8.997286   19.956208    ( 0.0000,  0.0000,  0.0000)
  71 O      1.136198    4.457224   19.932505    ( 0.0000,  0.0000,  0.0000)
  72 O      5.153985    6.611736   20.844198    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:49:07  -4.12   +inf  -266.943960    3             
iter:   2  02:49:25  -4.83  -3.30  -266.941249    3             
iter:   3  02:49:42  -5.53  -3.41  -266.939413    3             
iter:   4  02:50:00  -5.47  -3.66  -266.938924    3             
iter:   5  02:50:18  -5.72  -3.86  -266.938559    2             
iter:   6  02:50:35  -6.02  -3.94  -266.938546    2             
iter:   7  02:50:53  -6.00  -4.17  -266.938663    2             
iter:   8  02:51:11  -6.61  -4.28  -266.938648    2             
iter:   9  02:51:28  -6.52  -4.29  -266.938522    2             
iter:  10  02:51:46  -7.86  -4.59  -266.938536    2             

Converged after 10 iterations.

Dipole moment: (21.639610, -6.337833, 0.139396) |e|*Ang

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

Kinetic:       -619.836872
Potential:     +464.566559
External:        +0.000000
XC:            -122.307540
Entropy (-ST):   -0.554180
Local:          +10.916407
--------------------------
Free energy:   -267.215626
Extrapolated:  -266.938536

Fermi level: -2.20792

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.45334    0.23022
  0   295     -2.41954    0.22312
  0   296     -2.39511    0.21667
  0   297     -2.24547    0.14819

  1   294     -2.50629    0.23796
  1   295     -2.49144    0.23614
  1   296     -2.44482    0.22861
  1   297     -2.34888    0.20093


No gap

Forces in eV/Ang:
  0 Cu    0.00061   -0.00178    0.04124
  1 Cu    0.00328    0.00145    0.04111
  2 Cu    0.00049   -0.00189    0.04213
  3 Cu    0.00074    0.00247    0.04464
  4 Cu    0.00586   -0.00025   -0.01046
  5 Cu    0.00547    0.00234   -0.00729
  6 Cu   -0.00124   -0.00248   -0.00847
  7 Cu   -0.00078   -0.00379    0.00343
  8 Cu   -0.00160   -0.00140    0.00082
  9 Cu   -0.00022   -0.00108   -0.00048
 10 Cu   -0.00060   -0.00061   -0.00234
 11 Cu    0.00037    0.00056   -0.00012
 12 Cu    0.00061   -0.00290    0.00628
 13 Cu    0.00239   -0.00244    0.00877
 14 Cu    0.00129   -0.00170    0.00462
 15 Cu   -0.00046   -0.00154    0.01121
 16 Cu    0.00067   -0.00050    0.04523
 17 Cu    0.00233    0.00228    0.03830
 18 Cu    0.00047    0.00260    0.04241
 19 Cu   -0.00148    0.00284    0.04386
 20 Cu   -0.00000   -0.00948    0.00228
 21 Cu    0.00563    0.00112    0.01022
 22 Cu   -0.00556    0.00553   -0.00008
 23 Cu   -0.00026    0.00032    0.00385
 24 Cu    0.00078   -0.00049    0.00292
 25 Cu   -0.00042    0.00065    0.00452
 26 Cu    0.00089    0.00125    0.00402
 27 Cu   -0.00074    0.00039    0.00451
 28 Cu    0.00051    0.00288    0.00619
 29 Cu    0.00124    0.00172    0.00449
 30 Cu    0.00015    0.00111    0.04537
 31 Cu   -0.00261    0.00165    0.04256
 32 Cu    0.00023   -0.00225    0.00162
 33 Cu   -0.00081    0.00042   -0.02216
 34 Cu    0.00257    0.00031    0.00185
 35 Cu   -0.00010   -0.00177    0.00209
 36 Cu   -0.00164   -0.00238    0.00715
 37 Cu   -0.00089   -0.00119    0.00589
 38 Cu    0.00026    0.00329    0.04358
 39 Cu    0.00032    0.00212    0.04573
 40 Cu   -0.00494    0.00105   -0.00757
 41 Cu    0.00905   -0.00056   -0.00539
 42 Cu    0.00369   -0.00008   -0.00556
 43 Cu    0.00080    0.00001    0.00412
 44 Cu   -0.00140   -0.00124    0.00190
 45 Cu    0.00172    0.00178    0.01216
 46 Cu   -0.00021    0.00036    0.00565
 47 Cu   -0.00209    0.00219    0.00434
 48 H     0.00343   -0.00702    0.00398
 49 H    -0.02359   -0.03628   -0.01140
 50 H     0.02124    0.00082   -0.00312
 51 H     0.01347   -0.00167    0.02066
 52 H     0.01267    0.01109   -0.00376
 53 H    -0.01122    0.01210    0.00454
 54 H    -0.00109   -0.01673    0.00510
 55 H    -0.00363   -0.00312    0.00330
 56 H    -0.00777    0.01289    0.00196
 57 H     0.00004   -0.02222    0.00215
 58 H     0.00203   -0.00512    0.00195
 59 H     0.03612    0.00291   -0.00379
 60 H     0.01011    0.00273   -0.01651
 61 H    -0.00055   -0.01839    0.00901
 62 H     0.01362   -0.00416    0.01239
 63 H     0.00581    0.00026   -0.00783
 64 H     0.00753   -0.01150    0.00395
 65 O     0.00943    0.06410    0.00417
 66 O     0.01135   -0.00261    0.01089
 67 O     0.01120    0.00800   -0.02071
 68 O    -0.01444   -0.01401   -0.01596
 69 O     0.02064    0.00112   -0.00936
 70 O    -0.05727   -0.00657    0.03930
 71 O    -0.03293   -0.02979   -0.03456
 72 O    -0.01253    0.00986    0.00540

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166052    1.481545   14.199825    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449935    3.702448   14.198286    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736642    1.481590   14.203031    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022207    3.702264   14.203675    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.306529    4.437901   16.318028    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022134    2.218452   16.325595    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735617    4.441465   16.300584    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452376    2.218382   16.313344    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734544    5.930909   14.201692    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022554    8.156390   14.203649    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305530    5.927897   14.207980    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588335    8.156860   14.201871    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.595038    6.670248   16.308096    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306333    8.901218   16.315901    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018827    6.670489   16.307977    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304027    1.479034   14.202699    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589200    3.703654   14.199814    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165635    4.442487   16.299220    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591288    2.218073   16.310036    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165590    5.930760   14.199042    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450569    8.156412   14.197236    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735159    8.898322   16.300696    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448888    6.670743   16.310335    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166138    8.898439   16.297825    ( 0.0000,  0.0000,  0.0000)
  48 H      0.164990    1.294196   20.036031    ( 0.0000,  0.0000,  0.0000)
  49 H      7.111847    2.177862   18.959892    ( 0.0000,  0.0000,  0.0000)
  50 H      5.896276    2.116815   20.660308    ( 0.0000,  0.0000,  0.0000)
  51 H      2.823497    4.282351   20.012654    ( 0.0000,  0.0000,  0.0000)
  52 H      4.008784    4.193964   18.968495    ( 0.0000,  0.0000,  0.0000)
  53 H      0.595829    3.604014   20.055101    ( 0.0000,  0.0000,  0.0000)
  54 H      1.010570    4.642036   18.952179    ( 0.0000,  0.0000,  0.0000)
  55 H      4.430498    1.286595   20.604765    ( 0.0000,  0.0000,  0.0000)
  56 H      4.462902    2.984650   20.631145    ( 0.0000,  0.0000,  0.0000)
  57 H      0.503668    5.947097   20.695505    ( 0.0000,  0.0000,  0.0000)
  58 H      6.856403    6.732479   20.955925    ( 0.0000,  0.0000,  0.0000)
  59 H      2.797483    8.954949   20.029553    ( 0.0000,  0.0000,  0.0000)
  60 H      3.987636    9.033497   18.974005    ( 0.0000,  0.0000,  0.0000)
  61 H      0.708506    8.004596   20.389181    ( 0.0000,  0.0000,  0.0000)
  62 H      1.022487    8.696439   18.951887    ( 0.0000,  0.0000,  0.0000)
  63 H      4.672744    5.807556   20.510210    ( 0.0000,  0.0000,  0.0000)
  64 H      4.635358    7.389263   20.510839    ( 0.0000,  0.0000,  0.0000)
  65 O      7.296663    2.149998   19.945027    ( 0.0000,  0.0000,  0.0000)
  66 O      3.843716    4.244764   19.954157    ( 0.0000,  0.0000,  0.0000)
  67 O      1.115791    8.882593   19.929331    ( 0.0000,  0.0000,  0.0000)
  68 O      4.922559    2.129937   21.043090    ( 0.0000,  0.0000,  0.0000)
  69 O      0.153017    6.808803   21.058174    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822923    9.000770   19.959434    ( 0.0000,  0.0000,  0.0000)
  71 O      1.133581    4.451071   19.926576    ( 0.0000,  0.0000,  0.0000)
  72 O      5.154605    6.611280   20.844717    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:52:17  -3.73   +inf  -266.948043    3             
iter:   2  02:52:34  -4.71  -3.21  -266.942348    3             
iter:   3  02:52:52  -5.21  -3.34  -266.941146    3             
iter:   4  02:53:10  -5.35  -3.46  -266.939934    3             
iter:   5  02:53:27  -5.15  -3.69  -266.939538    3             
iter:   6  02:53:45  -5.73  -3.73  -266.939319    3             
iter:   7  02:54:03  -5.65  -3.95  -266.939397    3             
iter:   8  02:54:21  -6.41  -4.15  -266.939396    2             
iter:   9  02:54:38  -6.07  -4.14  -266.939203    2             
iter:  10  02:54:56  -7.24  -4.43  -266.939241    2             
iter:  11  02:55:14  -7.18  -4.48  -266.939190    2             
iter:  12  02:55:31  -7.94  -4.74  -266.939193    2             

Converged after 12 iterations.

Dipole moment: (21.399354, -6.609047, 0.139476) |e|*Ang

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

Kinetic:       -619.897586
Potential:     +464.580632
External:        +0.000000
XC:            -122.261430
Entropy (-ST):   -0.554241
Local:          +10.916310
--------------------------
Free energy:   -267.216314
Extrapolated:  -266.939193

Fermi level: -2.20817

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.45419    0.23032
  0   295     -2.42024    0.22322
  0   296     -2.39555    0.21672
  0   297     -2.24612    0.14844

  1   294     -2.50689    0.23800
  1   295     -2.49114    0.23606
  1   296     -2.44535    0.22866
  1   297     -2.34946    0.20105


No gap

Forces in eV/Ang:
  0 Cu    0.00065   -0.00203    0.04172
  1 Cu    0.00310    0.00161    0.04154
  2 Cu    0.00062   -0.00221    0.04245
  3 Cu    0.00096    0.00265    0.04511
  4 Cu    0.00595   -0.00011   -0.00951
  5 Cu    0.00517    0.00261   -0.00598
  6 Cu   -0.00116   -0.00220   -0.00667
  7 Cu   -0.00053   -0.00391    0.00505
  8 Cu   -0.00041   -0.00271    0.00039
  9 Cu   -0.00011   -0.00052   -0.00160
 10 Cu   -0.00071   -0.00165    0.00034
 11 Cu    0.00006    0.00008   -0.00233
 12 Cu    0.00313    0.00045    0.00082
 13 Cu    0.00362   -0.00191    0.00409
 14 Cu   -0.00044    0.00183   -0.00056
 15 Cu   -0.00350    0.00090    0.00021
 16 Cu    0.00043   -0.00027    0.04537
 17 Cu    0.00232    0.00222    0.03843
 18 Cu    0.00051    0.00283    0.04269
 19 Cu   -0.00170    0.00276    0.04395
 20 Cu   -0.00044   -0.00943    0.00354
 21 Cu    0.00513    0.00079    0.01124
 22 Cu   -0.00586    0.00434    0.00149
 23 Cu   -0.00026    0.00063    0.00158
 24 Cu   -0.00025   -0.00063    0.00155
 25 Cu    0.00021    0.00188    0.00363
 26 Cu    0.00077    0.00036    0.00453
 27 Cu   -0.00038   -0.00221   -0.00037
 28 Cu    0.00089   -0.00030    0.00156
 29 Cu    0.00181    0.00048   -0.00251
 30 Cu   -0.00004    0.00082    0.04575
 31 Cu   -0.00263    0.00175    0.04292
 32 Cu    0.00045   -0.00175    0.00321
 33 Cu   -0.00091    0.00046   -0.01980
 34 Cu    0.00137   -0.00061    0.00058
 35 Cu    0.00018    0.00013   -0.00163
 36 Cu   -0.00212   -0.00042   -0.00348
 37 Cu    0.00079    0.00103   -0.00204
 38 Cu    0.00045    0.00352    0.04351
 39 Cu    0.00054    0.00204    0.04595
 40 Cu   -0.00487    0.00082   -0.00715
 41 Cu    0.00955   -0.00093   -0.00374
 42 Cu    0.00457   -0.00098   -0.00446
 43 Cu    0.00030    0.00175    0.00559
 44 Cu   -0.00046   -0.00110    0.00459
 45 Cu    0.00083   -0.00181    0.00247
 46 Cu   -0.00113   -0.00019   -0.00181
 47 Cu   -0.00157   -0.00082   -0.00354
 48 H    -0.00919    0.01600    0.01170
 49 H    -0.01607   -0.00091    0.00680
 50 H     0.04134   -0.00041   -0.02077
 51 H     0.01169    0.00066    0.01687
 52 H     0.01390    0.00617    0.01955
 53 H     0.01963    0.00758   -0.01972
 54 H     0.00423   -0.02483    0.02265
 55 H     0.00486    0.01765    0.00899
 56 H     0.01115   -0.01963   -0.00116
 57 H     0.03412   -0.04715   -0.01201
 58 H     0.03407    0.01267    0.01434
 59 H    -0.00834    0.00839   -0.01495
 60 H    -0.00163    0.00372   -0.02303
 61 H    -0.00940   -0.00736    0.02491
 62 H     0.00927    0.00731    0.02572
 63 H     0.00583    0.01690   -0.00358
 64 H    -0.00117    0.01305   -0.00763
 65 O     0.01453    0.00351   -0.01514
 66 O    -0.00256   -0.00483   -0.01030
 67 O     0.01093   -0.01079   -0.02989
 68 O    -0.06513   -0.00123   -0.02245
 69 O    -0.04397    0.01989   -0.00171
 70 O    -0.00183   -0.01081    0.04882
 71 O    -0.03446    0.00616   -0.02431
 72 O     0.00805   -0.03017    0.00867

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166067    1.481448   14.200009    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449968    3.702113   14.198355    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736584    1.481500   14.203024    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022185    3.702134   14.203644    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.306649    4.437567   16.318113    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022305    2.218074   16.326332    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735608    4.441139   16.300757    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452346    2.218204   16.314151    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734503    5.930825   14.202131    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022548    8.156523   14.204037    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305526    5.927880   14.208395    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588408    8.157024   14.202253    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.595062    6.670137   16.308219    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306354    8.901588   16.316541    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018909    6.670637   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     6.304144    1.479133   14.202813    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589221    3.703407   14.200020    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165603    4.442095   16.299210    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591340    2.217890   16.310453    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165678    5.930617   14.199498    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450555    8.156402   14.197656    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735216    8.898536   16.301654    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448852    6.670758   16.310658    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166134    8.898660   16.298098    ( 0.0000,  0.0000,  0.0000)
  48 H      0.163571    1.296475   20.038328    ( 0.0000,  0.0000,  0.0000)
  49 H      7.107529    2.171663   18.959885    ( 0.0000,  0.0000,  0.0000)
  50 H      5.899077    2.116993   20.658918    ( 0.0000,  0.0000,  0.0000)
  51 H      2.825769    4.281455   20.015977    ( 0.0000,  0.0000,  0.0000)
  52 H      4.010055    4.195156   18.970261    ( 0.0000,  0.0000,  0.0000)
  53 H      0.593436    3.603904   20.053878    ( 0.0000,  0.0000,  0.0000)
  54 H      1.010352    4.637624   18.950686    ( 0.0000,  0.0000,  0.0000)
  55 H      4.430215    1.287067   20.605482    ( 0.0000,  0.0000,  0.0000)
  56 H      4.463162    2.984544   20.630992    ( 0.0000,  0.0000,  0.0000)
  57 H      0.505364    5.943340   20.694332    ( 0.0000,  0.0000,  0.0000)
  58 H      6.857670    6.732904   20.955926    ( 0.0000,  0.0000,  0.0000)
  59 H      2.795969    8.955934   20.030316    ( 0.0000,  0.0000,  0.0000)
  60 H      3.987338    9.033833   18.976328    ( 0.0000,  0.0000,  0.0000)
  61 H      0.708950    8.003433   20.389465    ( 0.0000,  0.0000,  0.0000)
  62 H      1.025370    8.697406   18.952039    ( 0.0000,  0.0000,  0.0000)
  63 H      4.673398    5.807643   20.510303    ( 0.0000,  0.0000,  0.0000)
  64 H      4.635298    7.388670   20.511924    ( 0.0000,  0.0000,  0.0000)
  65 O      7.297152    2.148603   19.943316    ( 0.0000,  0.0000,  0.0000)
  66 O      3.844093    4.243779   19.954636    ( 0.0000,  0.0000,  0.0000)
  67 O      1.116187    8.882081   19.929500    ( 0.0000,  0.0000,  0.0000)
  68 O      4.918810    2.127899   21.041719    ( 0.0000,  0.0000,  0.0000)
  69 O      0.156275    6.808106   21.056449    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823355    9.001156   19.963081    ( 0.0000,  0.0000,  0.0000)
  71 O      1.130859    4.450224   19.925481    ( 0.0000,  0.0000,  0.0000)
  72 O      5.154812    6.610678   20.846553    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:56:02  -4.38   +inf  -266.941492    3             
iter:   2  02:56:20  -5.25  -3.47  -266.940268    3             
iter:   3  02:56:37  -5.76  -3.59  -266.939873    3             
iter:   4  02:56:55  -5.47  -3.69  -266.939175    3             
iter:   5  02:57:13  -5.81  -3.87  -266.938802    3             
iter:   6  02:57:31  -5.93  -4.05  -266.938837    2             
iter:   7  02:57:48  -6.20  -4.25  -266.938952    2             
iter:   8  02:58:06  -6.95  -4.22  -266.938879    2             
iter:   9  02:58:24  -6.46  -4.35  -266.938762    2             
iter:  10  02:58:41  -7.61  -4.64  -266.938784    2             

Converged after 10 iterations.

Dipole moment: (21.317416, -6.648564, 0.139340) |e|*Ang

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

Kinetic:       -620.051749
Potential:     +464.725300
External:        +0.000000
XC:            -122.254320
Entropy (-ST):   -0.554209
Local:          +10.919089
--------------------------
Free energy:   -267.215889
Extrapolated:  -266.938784

Fermi level: -2.20815

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.45421    0.23033
  0   295     -2.42032    0.22325
  0   296     -2.39552    0.21672
  0   297     -2.24607    0.14842

  1   294     -2.50689    0.23800
  1   295     -2.49097    0.23605
  1   296     -2.44539    0.22867
  1   297     -2.34959    0.20111


No gap

Forces in eV/Ang:
  0 Cu    0.00071   -0.00216    0.04176
  1 Cu    0.00314    0.00164    0.04138
  2 Cu    0.00057   -0.00225    0.04242
  3 Cu    0.00092    0.00270    0.04496
  4 Cu    0.00584   -0.00019   -0.00909
  5 Cu    0.00512    0.00176   -0.00430
  6 Cu   -0.00097   -0.00205   -0.00606
  7 Cu   -0.00047   -0.00470    0.00665
  8 Cu    0.00000   -0.00295    0.00075
  9 Cu   -0.00006    0.00138   -0.00038
 10 Cu   -0.00004   -0.00242    0.00338
 11 Cu    0.00013    0.00095    0.00011
 12 Cu    0.00136    0.00167    0.00217
 13 Cu    0.00294    0.00214    0.00261
 14 Cu    0.00001    0.00340   -0.00028
 15 Cu   -0.00338    0.00319   -0.00077
 16 Cu    0.00039   -0.00021    0.04532
 17 Cu    0.00227    0.00229    0.03845
 18 Cu    0.00052    0.00297    0.04270
 19 Cu   -0.00177    0.00279    0.04401
 20 Cu   -0.00046   -0.00957    0.00658
 21 Cu    0.00516    0.00171    0.01314
 22 Cu   -0.00575    0.00495    0.00393
 23 Cu    0.00006    0.00141    0.00082
 24 Cu   -0.00031   -0.00164    0.00180
 25 Cu    0.00051    0.00250    0.00267
 26 Cu   -0.00010   -0.00186    0.00461
 27 Cu   -0.00099   -0.00222   -0.00047
 28 Cu    0.00190   -0.00317   -0.00068
 29 Cu    0.00148   -0.00228   -0.00169
 30 Cu   -0.00005    0.00077    0.04568
 31 Cu   -0.00263    0.00171    0.04277
 32 Cu    0.00050   -0.00242    0.00476
 33 Cu   -0.00097    0.00050   -0.01876
 34 Cu    0.00022   -0.00215    0.00156
 35 Cu    0.00006    0.00233   -0.00216
 36 Cu   -0.00082    0.00049   -0.00192
 37 Cu    0.00104    0.00257   -0.00197
 38 Cu    0.00048    0.00352    0.04343
 39 Cu    0.00065    0.00203    0.04602
 40 Cu   -0.00475    0.00046   -0.00394
 41 Cu    0.00950   -0.00107   -0.00059
 42 Cu    0.00444   -0.00029   -0.00212
 43 Cu   -0.00032    0.00291    0.00455
 44 Cu    0.00043   -0.00212    0.00475
 45 Cu    0.00032   -0.00363    0.00067
 46 Cu   -0.00028   -0.00207   -0.00260
 47 Cu   -0.00196   -0.00233   -0.00423
 48 H     0.04577   -0.07109    0.01169
 49 H    -0.01616    0.00017   -0.03047
 50 H    -0.09844   -0.01427    0.03122
 51 H    -0.02721    0.00366    0.00515
 52 H     0.01061    0.00346   -0.02580
 53 H     0.01099   -0.00873   -0.01138
 54 H     0.00355   -0.01176   -0.00041
 55 H    -0.04339   -0.05045   -0.03272
 56 H    -0.00994   -0.02422   -0.00760
 57 H     0.00846    0.01494    0.00569
 58 H     0.09611    0.01180    0.01849
 59 H     0.03257    0.00514   -0.00444
 60 H    -0.00254   -0.00013    0.02419
 61 H     0.00028   -0.01005    0.01315
 62 H     0.00331   -0.00118    0.01437
 63 H     0.00662    0.00973   -0.00180
 64 H     0.00793    0.00888   -0.00010
 65 O    -0.08823    0.07911    0.04787
 66 O     0.03448    0.01007    0.04634
 67 O     0.03089   -0.00990   -0.00704
 68 O     0.21207    0.11123   -0.00121
 69 O    -0.10889   -0.04740   -0.02073
 70 O    -0.06630   -0.02642   -0.03397
 71 O    -0.02302    0.02227   -0.00540
 72 O     0.00093   -0.01538   -0.00290

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166058    1.481509   14.199892    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449947    3.702326   14.198311    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736621    1.481557   14.203029    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022199    3.702216   14.203664    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.306573    4.437779   16.318059    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022196    2.218314   16.325864    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735614    4.441347   16.300647    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452365    2.218317   16.313638    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734529    5.930878   14.201852    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022552    8.156438   14.203790    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305529    5.927891   14.208131    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588362    8.156920   14.202010    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.595047    6.670207   16.308141    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306341    8.901352   16.316134    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018857    6.670543   16.307988    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304069    1.479070   14.202741    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589208    3.703564   14.199889    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165623    4.442344   16.299216    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591307    2.218007   16.310188    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165622    5.930708   14.199208    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450564    8.156408   14.197389    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735180    8.898400   16.301045    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448875    6.670749   16.310453    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166136    8.898520   16.297924    ( 0.0000,  0.0000,  0.0000)
  48 H      0.164473    1.295026   20.036868    ( 0.0000,  0.0000,  0.0000)
  49 H      7.110274    2.175605   18.959889    ( 0.0000,  0.0000,  0.0000)
  50 H      5.897296    2.116880   20.659802    ( 0.0000,  0.0000,  0.0000)
  51 H      2.824324    4.282025   20.013864    ( 0.0000,  0.0000,  0.0000)
  52 H      4.009247    4.194398   18.969138    ( 0.0000,  0.0000,  0.0000)
  53 H      0.594957    3.603973   20.054656    ( 0.0000,  0.0000,  0.0000)
  54 H      1.010491    4.640429   18.951636    ( 0.0000,  0.0000,  0.0000)
  55 H      4.430395    1.286767   20.605026    ( 0.0000,  0.0000,  0.0000)
  56 H      4.462997    2.984611   20.631089    ( 0.0000,  0.0000,  0.0000)
  57 H      0.504285    5.945729   20.695078    ( 0.0000,  0.0000,  0.0000)
  58 H      6.856865    6.732634   20.955925    ( 0.0000,  0.0000,  0.0000)
  59 H      2.796932    8.955308   20.029831    ( 0.0000,  0.0000,  0.0000)
  60 H      3.987528    9.033619   18.974851    ( 0.0000,  0.0000,  0.0000)
  61 H      0.708668    8.004172   20.389285    ( 0.0000,  0.0000,  0.0000)
  62 H      1.023537    8.696791   18.951942    ( 0.0000,  0.0000,  0.0000)
  63 H      4.672982    5.807588   20.510244    ( 0.0000,  0.0000,  0.0000)
  64 H      4.635336    7.389047   20.511234    ( 0.0000,  0.0000,  0.0000)
  65 O      7.296841    2.149490   19.944404    ( 0.0000,  0.0000,  0.0000)
  66 O      3.843854    4.244405   19.954332    ( 0.0000,  0.0000,  0.0000)
  67 O      1.115935    8.882406   19.929392    ( 0.0000,  0.0000,  0.0000)
  68 O      4.921194    2.129195   21.042591    ( 0.0000,  0.0000,  0.0000)
  69 O      0.154204    6.808549   21.057546    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823080    9.000910   19.960762    ( 0.0000,  0.0000,  0.0000)
  71 O      1.132590    4.450763   19.926177    ( 0.0000,  0.0000,  0.0000)
  72 O      5.154681    6.611061   20.845386    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:59:12  -4.70   +inf  -266.942594    3             
iter:   2  02:59:30  -4.94  -3.40  -266.942100    3             
iter:   3  02:59:47  -5.77  -3.49  -266.939723    2             
iter:   4  03:00:05  -5.74  -3.95  -266.939519    3             
iter:   5  03:00:23  -6.29  -4.07  -266.939522    3             
iter:   6  03:00:41  -6.48  -4.21  -266.939456    2             
iter:   7  03:00:58  -6.52  -4.43  -266.939380    2             
iter:   8  03:01:16  -7.53  -4.44  -266.939384    2             

Converged after 8 iterations.

Dipole moment: (21.368807, -6.623895, 0.141222) |e|*Ang

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

Kinetic:       -619.955448
Potential:     +464.633950
External:        +0.000000
XC:            -122.259830
Entropy (-ST):   -0.554328
Local:          +10.919107
--------------------------
Free energy:   -267.216548
Extrapolated:  -266.939384

Fermi level: -2.20783

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.45400    0.23035
  0   295     -2.42001    0.22325
  0   296     -2.39527    0.21674
  0   297     -2.24584    0.14848

  1   294     -2.50663    0.23801
  1   295     -2.49068    0.23605
  1   296     -2.44508    0.22868
  1   297     -2.34896    0.20100


No gap

Forces in eV/Ang:
  0 Cu    0.00061   -0.00145    0.03902
  1 Cu    0.00319    0.00163    0.03842
  2 Cu    0.00057   -0.00160    0.03980
  3 Cu    0.00083    0.00266    0.04198
  4 Cu    0.00583   -0.00022   -0.01207
  5 Cu    0.00498    0.00239   -0.00771
  6 Cu   -0.00090   -0.00221   -0.00917
  7 Cu   -0.00042   -0.00414    0.00308
  8 Cu   -0.00051   -0.00376   -0.00093
  9 Cu   -0.00035    0.00143   -0.00258
 10 Cu   -0.00056   -0.00271    0.00032
 11 Cu    0.00032    0.00168   -0.00264
 12 Cu    0.00162    0.00539   -0.00562
 13 Cu    0.00199   -0.00237   -0.00232
 14 Cu    0.00016    0.00639   -0.00610
 15 Cu   -0.00181   -0.00024   -0.00637
 16 Cu    0.00061   -0.00084    0.04269
 17 Cu    0.00229    0.00212    0.03613
 18 Cu    0.00050    0.00220    0.03992
 19 Cu   -0.00156    0.00269    0.04163
 20 Cu   -0.00015   -0.00944    0.00290
 21 Cu    0.00526    0.00108    0.01005
 22 Cu   -0.00571    0.00464    0.00050
 23 Cu   -0.00021    0.00172    0.00219
 24 Cu    0.00004   -0.00223    0.00267
 25 Cu    0.00052    0.00292    0.00409
 26 Cu    0.00060   -0.00158    0.00508
 27 Cu   -0.00066   -0.00097   -0.00689
 28 Cu   -0.00034   -0.00562   -0.00454
 29 Cu    0.00084    0.00133   -0.00814
 30 Cu    0.00005    0.00138    0.04306
 31 Cu   -0.00259    0.00185    0.03986
 32 Cu    0.00057   -0.00195    0.00129
 33 Cu   -0.00103    0.00044   -0.02202
 34 Cu    0.00133   -0.00196   -0.00052
 35 Cu    0.00018    0.00210   -0.00312
 36 Cu   -0.00125    0.00376   -0.00721
 37 Cu    0.00056   -0.00019   -0.00776
 38 Cu    0.00029    0.00289    0.04082
 39 Cu    0.00042    0.00199    0.04371
 40 Cu   -0.00503    0.00070   -0.00766
 41 Cu    0.00945   -0.00089   -0.00429
 42 Cu    0.00430   -0.00075   -0.00556
 43 Cu   -0.00004    0.00292    0.00589
 44 Cu   -0.00058   -0.00285    0.00521
 45 Cu    0.00045   -0.00665   -0.00742
 46 Cu    0.00008    0.00134   -0.00729
 47 Cu    0.00036   -0.00597   -0.00973
 48 H     0.01077   -0.01822    0.00828
 49 H    -0.00752    0.00859   -0.00665
 50 H    -0.01161   -0.00737   -0.00058
 51 H    -0.00332    0.00276    0.00792
 52 H     0.00922    0.00301    0.00161
 53 H     0.02383    0.00319   -0.01486
 54 H     0.00376   -0.01421    0.01753
 55 H    -0.01376   -0.00667   -0.00796
 56 H     0.00135   -0.02357   -0.00301
 57 H     0.02296   -0.01962   -0.00368
 58 H     0.05459    0.01294    0.01647
 59 H     0.00605    0.00730   -0.01111
 60 H    -0.00047    0.00299   -0.00934
 61 H    -0.00736   -0.00751    0.02158
 62 H     0.00158    0.00403    0.02172
 63 H     0.00450    0.01443   -0.00277
 64 H     0.00290    0.01257   -0.00637
 65 O    -0.02796   -0.00148    0.01312
 66 O     0.00650   -0.00161    0.01285
 67 O     0.02896   -0.01452   -0.02278
 68 O     0.02724    0.03691   -0.00864
 69 O    -0.07341   -0.00028   -0.00916
 70 O    -0.01961   -0.00542    0.02733
 71 O    -0.04379    0.01145   -0.01788
 72 O    -0.00194   -0.02587    0.00941

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165985    1.480974   14.199348    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449932    3.702278   14.197577    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736539    1.481163   14.202738    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022261    3.702308   14.203104    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.306941    4.438046   16.317240    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022611    2.217687   16.325964    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735642    4.441806   16.299672    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452049    2.218210   16.312762    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734488    5.931032   14.202211    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022533    8.156290   14.204104    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305623    5.928239   14.208776    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588431    8.156858   14.202615    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594967    6.669973   16.307406    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306319    8.900986   16.315712    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019098    6.670818   16.306710    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304286    1.478913   14.202449    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589221    3.703677   14.199178    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165379    4.442447   16.297646    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591416    2.217894   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     1.165648    5.931056   14.200008    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450522    8.156095   14.197995    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735312    8.897854   16.300643    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448816    6.670940   16.309432    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166099    8.898086   16.296326    ( 0.0000,  0.0000,  0.0000)
  48 H      0.163990    1.293339   20.039280    ( 0.0000,  0.0000,  0.0000)
  49 H      7.106818    2.173622   18.961026    ( 0.0000,  0.0000,  0.0000)
  50 H      5.898770    2.116712   20.656795    ( 0.0000,  0.0000,  0.0000)
  51 H      2.824710    4.281098   20.016745    ( 0.0000,  0.0000,  0.0000)
  52 H      4.011439    4.193660   18.971480    ( 0.0000,  0.0000,  0.0000)
  53 H      0.597652    3.600602   20.049060    ( 0.0000,  0.0000,  0.0000)
  54 H      1.010711    4.636523   18.949145    ( 0.0000,  0.0000,  0.0000)
  55 H      4.428313    1.287292   20.604985    ( 0.0000,  0.0000,  0.0000)
  56 H      4.462056    2.983582   20.628654    ( 0.0000,  0.0000,  0.0000)
  57 H      0.507912    5.944107   20.694254    ( 0.0000,  0.0000,  0.0000)
  58 H      6.859618    6.734839   20.957064    ( 0.0000,  0.0000,  0.0000)
  59 H      2.794891    8.957283   20.027920    ( 0.0000,  0.0000,  0.0000)
  60 H      3.986951    9.035295   18.977932    ( 0.0000,  0.0000,  0.0000)
  61 H      0.707450    8.003569   20.391278    ( 0.0000,  0.0000,  0.0000)
  62 H      1.026202    8.698178   18.951651    ( 0.0000,  0.0000,  0.0000)
  63 H      4.671210    5.808035   20.510582    ( 0.0000,  0.0000,  0.0000)
  64 H      4.637050    7.388483   20.511748    ( 0.0000,  0.0000,  0.0000)
  65 O      7.294498    2.146981   19.945155    ( 0.0000,  0.0000,  0.0000)
  66 O      3.843623    4.241926   19.955773    ( 0.0000,  0.0000,  0.0000)
  67 O      1.119278    8.881171   19.928506    ( 0.0000,  0.0000,  0.0000)
  68 O      4.921564    2.129949   21.039709    ( 0.0000,  0.0000,  0.0000)
  69 O      0.155459    6.809024   21.053635    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821537    9.000766   19.964622    ( 0.0000,  0.0000,  0.0000)
  71 O      1.126180    4.453181   19.924367    ( 0.0000,  0.0000,  0.0000)
  72 O      5.153946    6.609216   20.848352    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:01:47  -4.19   +inf  -266.949886    3             
iter:   2  03:02:04  -4.53  -3.19  -266.945335    3             
iter:   3  03:02:22  -5.32  -3.32  -266.940519    2             
iter:   4  03:02:40  -5.49  -3.68  -266.939992    3             
iter:   5  03:02:58  -5.70  -3.87  -266.939807    3             
iter:   6  03:03:15  -6.17  -3.99  -266.939764    2             
iter:   7  03:03:33  -5.83  -4.13  -266.939836    2             
iter:   8  03:03:51  -7.15  -4.38  -266.939824    2             
iter:   9  03:04:08  -6.31  -4.45  -266.939745    2             
iter:  10  03:04:26  -7.35  -4.59  -266.939732    2             
iter:  11  03:04:44  -7.51  -4.68  -266.939703    2             

Converged after 11 iterations.

Dipole moment: (21.283370, -6.519271, 0.139865) |e|*Ang

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

Kinetic:       -619.788713
Potential:     +464.528406
External:        +0.000000
XC:            -122.321069
Entropy (-ST):   -0.554227
Local:          +10.918788
--------------------------
Free energy:   -267.216816
Extrapolated:  -266.939703

Fermi level: -2.20791

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.45370    0.23028
  0   295     -2.41966    0.22315
  0   296     -2.39503    0.21665
  0   297     -2.24546    0.14820

  1   294     -2.50633    0.23796
  1   295     -2.49117    0.23610
  1   296     -2.44482    0.22861
  1   297     -2.34905    0.20099


No gap

Forces in eV/Ang:
  0 Cu    0.00061   -0.00211    0.04166
  1 Cu    0.00317    0.00150    0.04079
  2 Cu    0.00056   -0.00220    0.04235
  3 Cu    0.00079    0.00253    0.04440
  4 Cu    0.00595   -0.00048   -0.01230
  5 Cu    0.00506    0.00041   -0.00689
  6 Cu   -0.00089   -0.00231   -0.00952
  7 Cu   -0.00026   -0.00558    0.00426
  8 Cu    0.00043   -0.00036   -0.00036
  9 Cu    0.00023    0.00066    0.00020
 10 Cu    0.00085   -0.00061    0.00281
 11 Cu   -0.00003   -0.00039    0.00156
 12 Cu   -0.00058   -0.00084    0.00317
 13 Cu    0.00021    0.00366    0.00107
 14 Cu    0.00009   -0.00052    0.00318
 15 Cu   -0.00044    0.00229    0.00128
 16 Cu    0.00059   -0.00021    0.04512
 17 Cu    0.00233    0.00230    0.03882
 18 Cu    0.00044    0.00289    0.04246
 19 Cu   -0.00164    0.00286    0.04419
 20 Cu    0.00017   -0.00966    0.00577
 21 Cu    0.00559    0.00295    0.01187
 22 Cu   -0.00546    0.00677    0.00271
 23 Cu    0.00016    0.00013   -0.00422
 24 Cu    0.00042   -0.00011   -0.00306
 25 Cu    0.00048    0.00042   -0.00404
 26 Cu   -0.00121   -0.00160   -0.00215
 27 Cu    0.00006   -0.00081    0.00305
 28 Cu    0.00215   -0.00136    0.00182
 29 Cu    0.00051   -0.00278    0.00379
 30 Cu    0.00006    0.00077    0.04560
 31 Cu   -0.00253    0.00164    0.04229
 32 Cu    0.00038   -0.00386    0.00193
 33 Cu   -0.00111    0.00030   -0.02259
 34 Cu   -0.00109   -0.00155    0.00080
 35 Cu   -0.00008    0.00133   -0.00177
 36 Cu    0.00087   -0.00064    0.00197
 37 Cu    0.00066    0.00193    0.00296
 38 Cu    0.00036    0.00349    0.04317
 39 Cu    0.00047    0.00212    0.04629
 40 Cu   -0.00505    0.00040   -0.00450
 41 Cu    0.00913   -0.00104   -0.00191
 42 Cu    0.00374    0.00129   -0.00364
 43 Cu   -0.00049    0.00086   -0.00338
 44 Cu    0.00097   -0.00089   -0.00259
 45 Cu   -0.00052   -0.00010    0.00346
 46 Cu   -0.00038   -0.00248    0.00281
 47 Cu   -0.00113   -0.00062    0.00143
 48 H     0.00124   -0.00805   -0.00711
 49 H    -0.00808   -0.00813   -0.01203
 50 H    -0.03259   -0.00796    0.00385
 51 H    -0.00128    0.00669   -0.00601
 52 H    -0.00100    0.00459   -0.01817
 53 H    -0.00211    0.00176    0.00639
 54 H    -0.00206    0.00920   -0.03840
 55 H    -0.00099   -0.01177   -0.00211
 56 H     0.00408    0.00079   -0.00542
 57 H    -0.01973    0.02499    0.00291
 58 H    -0.00258   -0.01617   -0.00063
 59 H    -0.01129   -0.00232    0.01531
 60 H     0.00556   -0.00091    0.03163
 61 H     0.02076    0.00248   -0.01478
 62 H    -0.00344   -0.01352   -0.00991
 63 H     0.00412   -0.00413   -0.00276
 64 H     0.01160   -0.00278    0.00811
 65 O     0.00585    0.00762    0.02281
 66 O    -0.00466    0.02401    0.03395
 67 O    -0.01606   -0.00697    0.04205
 68 O     0.05222    0.01036    0.02169
 69 O     0.01974   -0.01484    0.01993
 70 O    -0.00290   -0.00598   -0.05372
 71 O     0.01134   -0.03011    0.01994
 72 O    -0.00407    0.01284   -0.01690

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166014    1.481189   14.199567    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449938    3.702297   14.197872    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736572    1.481321   14.202855    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022236    3.702271   14.203329    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.306793    4.437939   16.317569    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022444    2.217939   16.325923    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735630    4.441622   16.300064    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452176    2.218253   16.313114    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734505    5.930970   14.202066    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022540    8.156350   14.203978    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305585    5.928099   14.208517    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588403    8.156883   14.202372    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594999    6.670067   16.307701    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306327    8.901134   16.315882    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019001    6.670708   16.307223    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304199    1.478976   14.202566    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589215    3.703632   14.199464    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165477    4.442406   16.298277    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591372    2.217940   16.309358    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165638    5.930916   14.199686    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450539    8.156221   14.197751    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735259    8.898074   16.300804    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448840    6.670863   16.309842    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166114    8.898261   16.296968    ( 0.0000,  0.0000,  0.0000)
  48 H      0.164184    1.294017   20.038310    ( 0.0000,  0.0000,  0.0000)
  49 H      7.108208    2.174419   18.960569    ( 0.0000,  0.0000,  0.0000)
  50 H      5.898178    2.116779   20.658004    ( 0.0000,  0.0000,  0.0000)
  51 H      2.824555    4.281470   20.015587    ( 0.0000,  0.0000,  0.0000)
  52 H      4.010558    4.193957   18.970539    ( 0.0000,  0.0000,  0.0000)
  53 H      0.596569    3.601957   20.051309    ( 0.0000,  0.0000,  0.0000)
  54 H      1.010622    4.638093   18.950146    ( 0.0000,  0.0000,  0.0000)
  55 H      4.429150    1.287081   20.605002    ( 0.0000,  0.0000,  0.0000)
  56 H      4.462434    2.983996   20.629633    ( 0.0000,  0.0000,  0.0000)
  57 H      0.506454    5.944759   20.694585    ( 0.0000,  0.0000,  0.0000)
  58 H      6.858511    6.733952   20.956606    ( 0.0000,  0.0000,  0.0000)
  59 H      2.795711    8.956489   20.028688    ( 0.0000,  0.0000,  0.0000)
  60 H      3.987183    9.034621   18.976693    ( 0.0000,  0.0000,  0.0000)
  61 H      0.707939    8.003812   20.390477    ( 0.0000,  0.0000,  0.0000)
  62 H      1.025131    8.697621   18.951768    ( 0.0000,  0.0000,  0.0000)
  63 H      4.671923    5.807855   20.510446    ( 0.0000,  0.0000,  0.0000)
  64 H      4.636361    7.388710   20.511541    ( 0.0000,  0.0000,  0.0000)
  65 O      7.295440    2.147990   19.944853    ( 0.0000,  0.0000,  0.0000)
  66 O      3.843716    4.242922   19.955193    ( 0.0000,  0.0000,  0.0000)
  67 O      1.117935    8.881668   19.928862    ( 0.0000,  0.0000,  0.0000)
  68 O      4.921415    2.129646   21.040867    ( 0.0000,  0.0000,  0.0000)
  69 O      0.154955    6.808833   21.055207    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822158    9.000824   19.963070    ( 0.0000,  0.0000,  0.0000)
  71 O      1.128757    4.452209   19.925095    ( 0.0000,  0.0000,  0.0000)
  72 O      5.154242    6.609958   20.847160    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:05:14  -5.07   +inf  -266.940231    3             
iter:   2  03:05:32  -6.29  -3.94  -266.940052    2             
iter:   3  03:05:50  -6.31  -4.02  -266.940075    2             
iter:   4  03:06:07  -6.28  -4.05  -266.939952    2             
iter:   5  03:06:25  -6.57  -4.27  -266.939879    2             
iter:   6  03:06:43  -6.78  -4.47  -266.939895    2             
iter:   7  03:07:00  -6.63  -4.50  -266.939959    2             
iter:   8  03:07:18  -7.61  -4.71  -266.939947    2             

Converged after 8 iterations.

Dipole moment: (21.317457, -6.561767, 0.138393) |e|*Ang

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

Kinetic:       -620.096793
Potential:     +464.786199
External:        +0.000000
XC:            -122.270355
Entropy (-ST):   -0.554141
Local:          +10.918073
--------------------------
Free energy:   -267.217018
Extrapolated:  -266.939947

Fermi level: -2.20882

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.45459    0.23028
  0   295     -2.42067    0.22317
  0   296     -2.39600    0.21667
  0   297     -2.24645    0.14824

  1   294     -2.50732    0.23797
  1   295     -2.49199    0.23609
  1   296     -2.44583    0.22863
  1   297     -2.34997    0.20100


No gap

Forces in eV/Ang:
  0 Cu    0.00076   -0.00375    0.04185
  1 Cu    0.00325    0.00122    0.04185
  2 Cu    0.00045   -0.00387    0.04221
  3 Cu    0.00086    0.00228    0.04533
  4 Cu    0.00603   -0.00016   -0.00871
  5 Cu    0.00541    0.00090   -0.00445
  6 Cu   -0.00125   -0.00216   -0.00616
  7 Cu   -0.00049   -0.00545    0.00642
  8 Cu    0.00049   -0.00117    0.00071
  9 Cu    0.00034    0.00019    0.00036
 10 Cu    0.00022   -0.00116    0.00314
 11 Cu   -0.00026   -0.00015    0.00096
 12 Cu   -0.00038    0.00033    0.00428
 13 Cu    0.00072    0.00091    0.00506
 14 Cu    0.00079    0.00110    0.00275
 15 Cu   -0.00033    0.00105    0.00216
 16 Cu    0.00053    0.00141    0.04550
 17 Cu    0.00220    0.00266    0.03807
 18 Cu    0.00057    0.00455    0.04298
 19 Cu   -0.00157    0.00321    0.04392
 20 Cu   -0.00059   -0.00962    0.00539
 21 Cu    0.00516    0.00253    0.01284
 22 Cu   -0.00586    0.00599    0.00310
 23 Cu    0.00035    0.00046   -0.00041
 24 Cu   -0.00052   -0.00056    0.00048
 25 Cu   -0.00046    0.00091    0.00041
 26 Cu   -0.00056   -0.00072    0.00178
 27 Cu   -0.00100   -0.00108    0.00364
 28 Cu   -0.00024   -0.00153    0.00337
 29 Cu    0.00002   -0.00083    0.00253
 30 Cu    0.00003   -0.00089    0.04563
 31 Cu   -0.00268    0.00133    0.04307
 32 Cu    0.00025   -0.00332    0.00411
 33 Cu   -0.00086    0.00038   -0.01910
 34 Cu   -0.00048   -0.00112    0.00159
 35 Cu    0.00009    0.00080   -0.00099
 36 Cu    0.00010   -0.00065    0.00378
 37 Cu    0.00013    0.00107    0.00207
 38 Cu    0.00030    0.00515    0.04342
 39 Cu    0.00053    0.00247    0.04567
 40 Cu   -0.00470    0.00050   -0.00499
 41 Cu    0.00956   -0.00113   -0.00156
 42 Cu    0.00458    0.00066   -0.00268
 43 Cu    0.00033    0.00100    0.00166
 44 Cu    0.00122   -0.00095    0.00184
 45 Cu    0.00040   -0.00157    0.00316
 46 Cu    0.00121   -0.00068    0.00228
 47 Cu    0.00035   -0.00112    0.00200
 48 H     0.00498   -0.01074   -0.00183
 49 H    -0.00745   -0.00114   -0.01035
 50 H    -0.02401   -0.00687    0.00224
 51 H    -0.00204    0.00504   -0.00191
 52 H     0.00194    0.00427   -0.01092
 53 H     0.00462    0.00508    0.00164
 54 H     0.00019    0.00138   -0.01415
 55 H    -0.00526   -0.01021   -0.00504
 56 H     0.00424   -0.00798   -0.00343
 57 H    -0.00562    0.00692    0.00041
 58 H     0.01930   -0.00637    0.00533
 59 H    -0.00359    0.00082    0.00606
 60 H     0.00373    0.00013    0.01396
 61 H     0.01047   -0.00137   -0.00145
 62 H    -0.00229   -0.00753    0.00417
 63 H     0.00654    0.00280   -0.00296
 64 H     0.00739    0.00362    0.00304
 65 O    -0.01969    0.00594    0.01905
 66 O     0.00515    0.00880    0.02431
 67 O     0.00881   -0.00757    0.01262
 68 O     0.04072    0.02334    0.00478
 69 O    -0.02308   -0.00479    0.00563
 70 O    -0.01021   -0.00169   -0.02566
 71 O    -0.00981   -0.01612   -0.00320
 72 O    -0.00391   -0.00008   -0.00343

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166078    1.481040   14.199837    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449972    3.702176   14.198049    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736558    1.481181   14.203241    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022191    3.702195   14.203451    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.306826    4.437815   16.318275    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022600    2.217912   16.326832    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735677    4.441596   16.300547    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452082    2.218319   16.313738    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734507    5.931002   14.202258    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022473    8.156381   14.204229    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305541    5.928196   14.208805    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588379    8.156891   14.202792    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594933    6.669934   16.308330    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306345    8.901198   16.316602    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019030    6.670705   16.307623    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304190    1.478913   14.202841    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589238    3.703612   14.199551    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165457    4.442150   16.298833    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591422    2.218011   16.309898    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165706    5.930952   14.200155    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450658    8.156150   14.198200    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735301    8.898063   16.301538    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448910    6.670811   16.310355    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166123    8.898292   16.297369    ( 0.0000,  0.0000,  0.0000)
  48 H      0.164085    1.295124   20.038920    ( 0.0000,  0.0000,  0.0000)
  49 H      7.106354    2.173854   18.960249    ( 0.0000,  0.0000,  0.0000)
  50 H      5.897957    2.116535   20.657055    ( 0.0000,  0.0000,  0.0000)
  51 H      2.825843    4.282329   20.016942    ( 0.0000,  0.0000,  0.0000)
  52 H      4.011499    4.195703   18.971258    ( 0.0000,  0.0000,  0.0000)
  53 H      0.595863    3.602559   20.051952    ( 0.0000,  0.0000,  0.0000)
  54 H      1.010017    4.636843   18.949256    ( 0.0000,  0.0000,  0.0000)
  55 H      4.429154    1.286796   20.604448    ( 0.0000,  0.0000,  0.0000)
  56 H      4.463206    2.983380   20.628690    ( 0.0000,  0.0000,  0.0000)
  57 H      0.506079    5.943462   20.695312    ( 0.0000,  0.0000,  0.0000)
  58 H      6.859051    6.733242   20.957509    ( 0.0000,  0.0000,  0.0000)
  59 H      2.795136    8.956624   20.028841    ( 0.0000,  0.0000,  0.0000)
  60 H      3.987889    9.034503   18.977196    ( 0.0000,  0.0000,  0.0000)
  61 H      0.708531    8.003064   20.391639    ( 0.0000,  0.0000,  0.0000)
  62 H      1.024954    8.695872   18.953038    ( 0.0000,  0.0000,  0.0000)
  63 H      4.673097    5.808294   20.508825    ( 0.0000,  0.0000,  0.0000)
  64 H      4.637425    7.389192   20.511349    ( 0.0000,  0.0000,  0.0000)
  65 O      7.293922    2.149079   19.945092    ( 0.0000,  0.0000,  0.0000)
  66 O      3.845124    4.243692   19.956479    ( 0.0000,  0.0000,  0.0000)
  67 O      1.118873    8.880550   19.929717    ( 0.0000,  0.0000,  0.0000)
  68 O      4.922864    2.130106   21.040505    ( 0.0000,  0.0000,  0.0000)
  69 O      0.154351    6.807498   21.055844    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821441    9.000539   19.962904    ( 0.0000,  0.0000,  0.0000)
  71 O      1.128123    4.452389   19.924388    ( 0.0000,  0.0000,  0.0000)
  72 O      5.154299    6.610049   20.847594    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:07:49  -4.76   +inf  -266.941599    3             
iter:   2  03:08:07  -5.69  -3.61  -266.940415    3             
iter:   3  03:08:24  -5.79  -3.90  -266.940155    3             
iter:   4  03:08:42  -6.38  -3.95  -266.940110    2             
iter:   5  03:09:00  -6.06  -4.20  -266.940065    2             
iter:   6  03:09:17  -6.86  -4.40  -266.940060    3             
iter:   7  03:09:35  -6.42  -4.46  -266.940041    2             
iter:   8  03:09:53  -7.68  -4.65  -266.940033    2             

Converged after 8 iterations.

Dipole moment: (21.293015, -6.461607, 0.137650) |e|*Ang

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

Kinetic:       -620.074529
Potential:     +464.755781
External:        +0.000000
XC:            -122.264622
Entropy (-ST):   -0.554236
Local:          +10.920455
--------------------------
Free energy:   -267.217151
Extrapolated:  -266.940033

Fermi level: -2.20928

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.45528    0.23032
  0   295     -2.42129    0.22321
  0   296     -2.39662    0.21671
  0   297     -2.24709    0.14835

  1   294     -2.50793    0.23799
  1   295     -2.49216    0.23605
  1   296     -2.44642    0.22865
  1   297     -2.35070    0.20110


No gap

Forces in eV/Ang:
  0 Cu    0.00057   -0.00068    0.04336
  1 Cu    0.00309    0.00197    0.04218
  2 Cu    0.00067   -0.00077    0.04420
  3 Cu    0.00087    0.00300    0.04581
  4 Cu    0.00581   -0.00087   -0.01042
  5 Cu    0.00494    0.00170   -0.00505
  6 Cu   -0.00085   -0.00252   -0.00742
  7 Cu   -0.00035   -0.00407    0.00593
  8 Cu   -0.00069   -0.00063   -0.00074
  9 Cu   -0.00024    0.00155   -0.00024
 10 Cu    0.00089    0.00013    0.00180
 11 Cu    0.00088    0.00027    0.00152
 12 Cu   -0.00066    0.00146   -0.00245
 13 Cu   -0.00015    0.00189   -0.00089
 14 Cu   -0.00010    0.00102    0.00238
 15 Cu   -0.00004    0.00125    0.00095
 16 Cu    0.00050   -0.00157    0.04675
 17 Cu    0.00239    0.00187    0.04090
 18 Cu    0.00041    0.00152    0.04391
 19 Cu   -0.00177    0.00238    0.04600
 20 Cu    0.00055   -0.00939    0.00722
 21 Cu    0.00569    0.00141    0.01316
 22 Cu   -0.00524    0.00559    0.00470
 23 Cu   -0.00008   -0.00075   -0.00128
 24 Cu    0.00144   -0.00056   -0.00056
 25 Cu    0.00161   -0.00023   -0.00085
 26 Cu   -0.00028   -0.00187   -0.00006
 27 Cu    0.00029    0.00028   -0.00155
 28 Cu    0.00207   -0.00249   -0.00033
 29 Cu    0.00054   -0.00165   -0.00066
 30 Cu   -0.00001    0.00224    0.04732
 31 Cu   -0.00253    0.00211    0.04375
 32 Cu    0.00058   -0.00267    0.00401
 33 Cu   -0.00103    0.00009   -0.02059
 34 Cu   -0.00006   -0.00078    0.00071
 35 Cu   -0.00047    0.00191   -0.00122
 36 Cu    0.00120    0.00193   -0.00207
 37 Cu    0.00048   -0.00063    0.00146
 38 Cu    0.00048    0.00218    0.04491
 39 Cu    0.00053    0.00164    0.04827
 40 Cu   -0.00515    0.00057   -0.00255
 41 Cu    0.00888   -0.00076   -0.00085
 42 Cu    0.00343   -0.00015   -0.00202
 43 Cu   -0.00140    0.00083   -0.00093
 44 Cu   -0.00107   -0.00117   -0.00077
 45 Cu   -0.00016   -0.00166   -0.00158
 46 Cu   -0.00062   -0.00172   -0.00049
 47 Cu   -0.00162   -0.00186    0.00057
 48 H    -0.01249    0.01379   -0.00355
 49 H    -0.00635   -0.00228    0.00917
 50 H     0.01067   -0.00490   -0.00951
 51 H     0.00685    0.00639   -0.00012
 52 H     0.00151    0.00812    0.00634
 53 H     0.00254    0.00109   -0.00282
 54 H     0.00000   -0.00188   -0.02081
 55 H     0.00760    0.00673    0.00834
 56 H     0.00592    0.00165   -0.00300
 57 H    -0.00493    0.00443   -0.00081
 58 H    -0.01920   -0.01002    0.00286
 59 H    -0.01232   -0.00031    0.00119
 60 H     0.00095    0.00014   -0.00009
 61 H     0.01069   -0.00220    0.00166
 62 H    -0.00133   -0.00925   -0.00242
 63 H     0.00310    0.00098   -0.00557
 64 H     0.00742    0.00179    0.00346
 65 O     0.02303   -0.03501   -0.00379
 66 O    -0.01938    0.00994    0.00126
 67 O    -0.01085   -0.00014    0.02116
 68 O    -0.02321   -0.01641    0.00982
 69 O     0.02203    0.00019    0.01123
 70 O     0.01177    0.00632   -0.00060
 71 O     0.00267   -0.01531    0.00569
 72 O    -0.00164    0.00821   -0.00875

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166061    1.480772   14.199875    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450000    3.702230   14.198032    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736649    1.480983   14.203622    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022259    3.702151   14.203599    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.306797    4.437899   16.318344    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022730    2.217939   16.327300    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735751    4.441711   16.300884    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452053    2.218364   16.314058    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734515    5.930959   14.202285    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022578    8.156240   14.204399    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305665    5.928261   14.208952    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588344    8.156643   14.203110    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594925    6.669820   16.308395    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306549    8.900819   16.316943    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019116    6.670508   16.307659    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304206    1.478684   14.203044    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589213    3.703764   14.199378    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165576    4.442177   16.298741    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591510    2.217881   16.310154    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165642    5.931095   14.200383    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450655    8.155889   14.198461    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735347    8.897689   16.301720    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448936    6.670586   16.310448    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166011    8.897928   16.297406    ( 0.0000,  0.0000,  0.0000)
  48 H      0.163820    1.294083   20.037921    ( 0.0000,  0.0000,  0.0000)
  49 H      7.103077    2.170765   18.959605    ( 0.0000,  0.0000,  0.0000)
  50 H      5.897879    2.115610   20.656024    ( 0.0000,  0.0000,  0.0000)
  51 H      2.825386    4.282664   20.016421    ( 0.0000,  0.0000,  0.0000)
  52 H      4.012174    4.196848   18.972103    ( 0.0000,  0.0000,  0.0000)
  53 H      0.594336    3.601925   20.049315    ( 0.0000,  0.0000,  0.0000)
  54 H      1.008618    4.635741   18.945559    ( 0.0000,  0.0000,  0.0000)
  55 H      4.429484    1.287050   20.604954    ( 0.0000,  0.0000,  0.0000)
  56 H      4.464114    2.982822   20.628167    ( 0.0000,  0.0000,  0.0000)
  57 H      0.505503    5.941939   20.694560    ( 0.0000,  0.0000,  0.0000)
  58 H      6.859435    6.731279   20.958381    ( 0.0000,  0.0000,  0.0000)
  59 H      2.794849    8.957224   20.028207    ( 0.0000,  0.0000,  0.0000)
  60 H      3.990114    9.035668   18.977496    ( 0.0000,  0.0000,  0.0000)
  61 H      0.710524    8.001451   20.391046    ( 0.0000,  0.0000,  0.0000)
  62 H      1.025567    8.693355   18.952899    ( 0.0000,  0.0000,  0.0000)
  63 H      4.673559    5.808046   20.507449    ( 0.0000,  0.0000,  0.0000)
  64 H      4.638422    7.389426   20.511467    ( 0.0000,  0.0000,  0.0000)
  65 O      7.292980    2.146650   19.944341    ( 0.0000,  0.0000,  0.0000)
  66 O      3.844709    4.244843   19.957279    ( 0.0000,  0.0000,  0.0000)
  67 O      1.119763    8.878937   19.929424    ( 0.0000,  0.0000,  0.0000)
  68 O      4.923047    2.130238   21.041258    ( 0.0000,  0.0000,  0.0000)
  69 O      0.154723    6.805761   21.056773    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821560    9.001666   19.962798    ( 0.0000,  0.0000,  0.0000)
  71 O      1.126446    4.451099   19.920883    ( 0.0000,  0.0000,  0.0000)
  72 O      5.154590    6.609628   20.847035    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:10:23  -4.82   +inf  -266.941135    3             
iter:   2  03:10:41  -5.84  -3.76  -266.940538    3             
iter:   3  03:10:59  -6.30  -3.89  -266.940429    2             
iter:   4  03:11:16  -5.96  -4.02  -266.940254    3             
iter:   5  03:11:34  -6.23  -4.21  -266.940155    2             
iter:   6  03:11:52  -6.75  -4.38  -266.940130    2             
iter:   7  03:12:10  -6.33  -4.43  -266.940185    2             
iter:   8  03:12:27  -6.96  -4.58  -266.940233    2             
iter:   9  03:12:45  -7.06  -4.61  -266.940161    2             
iter:  10  03:13:03  -7.45  -4.84  -266.940164    2             

Converged after 10 iterations.

Dipole moment: (21.250627, -6.388577, 0.135826) |e|*Ang

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

Kinetic:       -620.051968
Potential:     +464.737859
External:        +0.000000
XC:            -122.262744
Entropy (-ST):   -0.554221
Local:          +10.913800
--------------------------
Free energy:   -267.217275
Extrapolated:  -266.940164

Fermi level: -2.21107

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.45702    0.23031
  0   295     -2.42315    0.22323
  0   296     -2.39835    0.21670
  0   297     -2.24887    0.14835

  1   294     -2.50974    0.23799
  1   295     -2.49394    0.23605
  1   296     -2.44820    0.22865
  1   297     -2.35243    0.20108


No gap

Forces in eV/Ang:
  0 Cu    0.00066   -0.00172    0.04163
  1 Cu    0.00318    0.00173    0.04086
  2 Cu    0.00054   -0.00181    0.04229
  3 Cu    0.00085    0.00281    0.04443
  4 Cu    0.00597   -0.00121   -0.00883
  5 Cu    0.00546    0.00120   -0.00340
  6 Cu   -0.00122   -0.00287   -0.00662
  7 Cu   -0.00061   -0.00452    0.00723
  8 Cu    0.00007    0.00123    0.00094
  9 Cu   -0.00006   -0.00043    0.00131
 10 Cu   -0.00003    0.00070    0.00181
 11 Cu    0.00012   -0.00055    0.00185
 12 Cu    0.00108   -0.00043    0.00136
 13 Cu    0.00042    0.00069    0.00063
 14 Cu    0.00013   -0.00032    0.00195
 15 Cu    0.00001    0.00008   -0.00100
 16 Cu    0.00052   -0.00062    0.04498
 17 Cu    0.00235    0.00214    0.03859
 18 Cu    0.00044    0.00258    0.04227
 19 Cu   -0.00170    0.00266    0.04392
 20 Cu    0.00015   -0.00931    0.00726
 21 Cu    0.00557    0.00183    0.01363
 22 Cu   -0.00534    0.00617    0.00423
 23 Cu    0.00038   -0.00090   -0.00096
 24 Cu   -0.00002    0.00013   -0.00072
 25 Cu   -0.00024   -0.00115   -0.00132
 26 Cu   -0.00026    0.00030   -0.00170
 27 Cu    0.00026   -0.00135    0.00333
 28 Cu   -0.00012   -0.00022    0.00138
 29 Cu    0.00036   -0.00098    0.00356
 30 Cu    0.00003    0.00119    0.04555
 31 Cu   -0.00259    0.00185    0.04224
 32 Cu    0.00039   -0.00320    0.00507
 33 Cu   -0.00077   -0.00026   -0.01964
 34 Cu    0.00010    0.00052    0.00150
 35 Cu    0.00016   -0.00085    0.00159
 36 Cu   -0.00073    0.00028   -0.00233
 37 Cu   -0.00014    0.00134   -0.00091
 38 Cu    0.00043    0.00313    0.04291
 39 Cu    0.00051    0.00188    0.04604
 40 Cu   -0.00491    0.00078   -0.00231
 41 Cu    0.00907   -0.00066   -0.00019
 42 Cu    0.00369    0.00034   -0.00162
 43 Cu   -0.00002   -0.00078   -0.00163
 44 Cu    0.00038    0.00064   -0.00133
 45 Cu    0.00022    0.00013    0.00244
 46 Cu   -0.00036   -0.00115    0.00254
 47 Cu    0.00015    0.00015    0.00168
 48 H    -0.00506   -0.00621   -0.00176
 49 H     0.00111   -0.00416    0.01919
 50 H     0.00847   -0.00407    0.00272
 51 H     0.00447    0.00500   -0.00227
 52 H    -0.00239    0.00657    0.01080
 53 H    -0.00452   -0.01285   -0.00732
 54 H    -0.00122   -0.00368   -0.01432
 55 H     0.00047    0.00273    0.01172
 56 H    -0.00079    0.00957    0.00509
 57 H    -0.00304    0.00922   -0.00065
 58 H    -0.02008   -0.00416    0.00235
 59 H     0.00073   -0.00103   -0.00605
 60 H    -0.00641    0.00007   -0.00044
 61 H     0.00393   -0.00333    0.00907
 62 H     0.00183   -0.00512   -0.00444
 63 H    -0.00213    0.00407   -0.00086
 64 H     0.00303   -0.00011    0.00216
 65 O     0.00969   -0.00049   -0.01938
 66 O    -0.01481   -0.00294   -0.00996
 67 O    -0.01201    0.01136    0.01349
 68 O    -0.00499   -0.01608   -0.00276
 69 O     0.03087   -0.00444   -0.00398
 70 O     0.00259   -0.00078    0.00480
 71 O     0.01702    0.01276    0.00194
 72 O     0.00144    0.00467    0.00044

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166107    1.480711   14.199918    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450061    3.702157   14.198070    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736718    1.480884   14.204073    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022297    3.702011   14.203864    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.306913    4.437835   16.318443    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022877    2.217944   16.327696    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735851    4.441697   16.301158    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452063    2.218342   16.313986    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734588    5.930801   14.202147    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022607    8.156132   14.204401    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305679    5.928153   14.208848    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588273    8.156506   14.203071    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594934    6.669515   16.308733    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306612    8.900500   16.317283    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019211    6.670237   16.308004    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304195    1.478565   14.203305    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589219    3.703727   14.199329    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165573    4.442144   16.298207    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591563    2.217918   16.309968    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165642    5.931096   14.200279    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450771    8.155772   14.198449    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735421    8.897400   16.302101    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448970    6.670300   16.310679    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166029    8.897667   16.297475    ( 0.0000,  0.0000,  0.0000)
  48 H      0.163457    1.291205   20.036514    ( 0.0000,  0.0000,  0.0000)
  49 H      7.099930    2.166469   18.959164    ( 0.0000,  0.0000,  0.0000)
  50 H      5.898078    2.114386   20.656104    ( 0.0000,  0.0000,  0.0000)
  51 H      2.823764    4.282979   20.014831    ( 0.0000,  0.0000,  0.0000)
  52 H      4.012276    4.197317   18.972631    ( 0.0000,  0.0000,  0.0000)
  53 H      0.593084    3.599964   20.044219    ( 0.0000,  0.0000,  0.0000)
  54 H      1.007578    4.634281   18.940882    ( 0.0000,  0.0000,  0.0000)
  55 H      4.429308    1.287136   20.606900    ( 0.0000,  0.0000,  0.0000)
  56 H      4.464554    2.983040   20.628963    ( 0.0000,  0.0000,  0.0000)
  57 H      0.505766    5.941385   20.692435    ( 0.0000,  0.0000,  0.0000)
  58 H      6.860506    6.729743   20.959227    ( 0.0000,  0.0000,  0.0000)
  59 H      2.794779    8.957695   20.026877    ( 0.0000,  0.0000,  0.0000)
  60 H      3.991445    9.037160   18.978002    ( 0.0000,  0.0000,  0.0000)
  61 H      0.712772    7.999709   20.390257    ( 0.0000,  0.0000,  0.0000)
  62 H      1.027347    8.692035   18.952051    ( 0.0000,  0.0000,  0.0000)
  63 H      4.672871    5.807754   20.507337    ( 0.0000,  0.0000,  0.0000)
  64 H      4.639024    7.389307   20.512172    ( 0.0000,  0.0000,  0.0000)
  65 O      7.292794    2.143863   19.943147    ( 0.0000,  0.0000,  0.0000)
  66 O      3.843136    4.244748   19.957420    ( 0.0000,  0.0000,  0.0000)
  67 O      1.119569    8.878573   19.928964    ( 0.0000,  0.0000,  0.0000)
  68 O      4.923552    2.130233   21.042032    ( 0.0000,  0.0000,  0.0000)
  69 O      0.156390    6.804782   21.056197    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821442    9.002584   19.963022    ( 0.0000,  0.0000,  0.0000)
  71 O      1.124860    4.449755   19.916686    ( 0.0000,  0.0000,  0.0000)
  72 O      5.154669    6.608971   20.847026    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:13:33  -4.80   +inf  -266.940505    3             
iter:   2  03:13:51  -6.11  -3.92  -266.940405    3             
iter:   3  03:14:09  -6.32  -4.08  -266.940359    3             
iter:   4  03:14:26  -6.57  -4.18  -266.940410    2             
iter:   5  03:14:44  -6.53  -4.14  -266.940245    2             
iter:   6  03:15:02  -7.09  -4.34  -266.940256    2             
iter:   7  03:15:20  -6.91  -4.59  -266.940293    2             
iter:   8  03:15:37  -7.95  -4.71  -266.940288    2             

Converged after 8 iterations.

Dipole moment: (21.199691, -6.408699, 0.135286) |e|*Ang

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

Kinetic:       -620.161283
Potential:     +464.832225
External:        +0.000000
XC:            -122.243801
Entropy (-ST):   -0.554215
Local:          +10.909678
--------------------------
Free energy:   -267.217396
Extrapolated:  -266.940288

Fermi level: -2.21131

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.45733    0.23033
  0   295     -2.42344    0.22324
  0   296     -2.39856    0.21669
  0   297     -2.24916    0.14838

  1   294     -2.51003    0.23800
  1   295     -2.49417    0.23605
  1   296     -2.44845    0.22866
  1   297     -2.35269    0.20109


No gap

Forces in eV/Ang:
  0 Cu    0.00069   -0.00253    0.04299
  1 Cu    0.00323    0.00123    0.04220
  2 Cu    0.00047   -0.00253    0.04359
  3 Cu    0.00076    0.00236    0.04578
  4 Cu    0.00618   -0.00147   -0.00781
  5 Cu    0.00571    0.00092   -0.00340
  6 Cu   -0.00127   -0.00296   -0.00577
  7 Cu   -0.00063   -0.00472    0.00763
  8 Cu   -0.00052    0.00068    0.00068
  9 Cu    0.00026    0.00036    0.00095
 10 Cu    0.00031    0.00072   -0.00042
 11 Cu    0.00029    0.00016    0.00108
 12 Cu    0.00047   -0.00074    0.00204
 13 Cu    0.00008    0.00089    0.00143
 14 Cu   -0.00007   -0.00094    0.00125
 15 Cu    0.00007    0.00040    0.00039
 16 Cu    0.00060    0.00017    0.04651
 17 Cu    0.00233    0.00261    0.04016
 18 Cu    0.00041    0.00330    0.04384
 19 Cu   -0.00166    0.00313    0.04540
 20 Cu    0.00019   -0.00948    0.00633
 21 Cu    0.00582    0.00179    0.01357
 22 Cu   -0.00532    0.00645    0.00392
 23 Cu    0.00023   -0.00072    0.00084
 24 Cu    0.00025   -0.00053    0.00011
 25 Cu   -0.00002   -0.00098    0.00008
 26 Cu    0.00020   -0.00002   -0.00054
 27 Cu    0.00060   -0.00108    0.00213
 28 Cu    0.00010    0.00081    0.00050
 29 Cu    0.00008   -0.00163    0.00304
 30 Cu    0.00006    0.00042    0.04695
 31 Cu   -0.00256    0.00142    0.04363
 32 Cu    0.00023   -0.00350    0.00505
 33 Cu   -0.00086   -0.00017   -0.01947
 34 Cu    0.00033    0.00049    0.00054
 35 Cu   -0.00033   -0.00040    0.00116
 36 Cu   -0.00004   -0.00007   -0.00206
 37 Cu    0.00005    0.00106   -0.00069
 38 Cu    0.00037    0.00390    0.04430
 39 Cu    0.00048    0.00234    0.04753
 40 Cu   -0.00499    0.00072   -0.00312
 41 Cu    0.00916   -0.00076   -0.00121
 42 Cu    0.00348    0.00056   -0.00190
 43 Cu   -0.00015   -0.00048   -0.00103
 44 Cu   -0.00033    0.00010   -0.00074
 45 Cu    0.00006    0.00089    0.00267
 46 Cu   -0.00042   -0.00139    0.00197
 47 Cu   -0.00002    0.00066    0.00186
 48 H    -0.00139   -0.01036   -0.00030
 49 H     0.00274   -0.00449    0.01146
 50 H     0.01122   -0.00167    0.00434
 51 H     0.00195    0.00162   -0.00190
 52 H    -0.00278    0.00524    0.00632
 53 H     0.00018   -0.00823   -0.00667
 54 H     0.00050   -0.00495   -0.00286
 55 H    -0.00285    0.00203    0.00731
 56 H    -0.00005    0.00243    0.00836
 57 H     0.00459   -0.00264   -0.00547
 58 H    -0.00261    0.00369    0.00269
 59 H    -0.00196    0.00008   -0.00234
 60 H    -0.00692    0.00034   -0.00029
 61 H    -0.00465    0.00318    0.00991
 62 H     0.00177   -0.00024    0.00841
 63 H    -0.00176    0.00758    0.00198
 64 H     0.00084    0.00057    0.00035
 65 O     0.00649    0.01699   -0.00803
 66 O    -0.00365    0.00033   -0.00092
 67 O    -0.00526   -0.00281   -0.00422
 68 O    -0.00819   -0.00039   -0.01030
 69 O     0.00198   -0.00625    0.00699
 70 O     0.00900   -0.00506    0.00486
 71 O     0.00584    0.01451   -0.01063
 72 O     0.01003   -0.00218   -0.00380

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    91.281    91.279   0.5% |
 Symmetrize density:                         0.001     0.001   0.0% |
Forces:                                    577.202   577.202   3.2% ||
Hamiltonian:                                78.042     0.449   0.0% |
 Atomic:                                     5.664     1.702   0.0% |
  XC Correction:                             3.962     3.962   0.0% |
 Calculate atomic Hamiltonians:             46.560    46.560   0.3% |
 Communicate:                                4.181     4.181   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.174     0.174   0.0% |
 XC 3D grid:                                21.013    21.013   0.1% |
LCAO initialization:                        43.382     0.165   0.0% |
 LCAO eigensolver:                           6.773     0.002   0.0% |
  Calculate projections:                     0.000     0.000   0.0% |
  DenseAtomicCorrection:                     0.000     0.000   0.0% |
  Distribute overlap matrix:                 6.452     6.452   0.0% |
  Orbital Layouts:                           0.185     0.185   0.0% |
  Potential matrix:                          0.115     0.115   0.0% |
  Sum over cells:                            0.019     0.019   0.0% |
 LCAO to grid:                              34.131    34.131   0.2% |
 Set positions (LCAO WFS):                   2.312     1.969   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     0.001     0.001   0.0% |
  ST tci:                                    0.170     0.170   0.0% |
  mktci:                                     0.170     0.170   0.0% |
PWDescriptor:                                0.086     0.086   0.0% |
Redistribute:                                0.042     0.042   0.0% |
SCF-cycle:                               17224.591    48.649   0.3% |
 Davidson:                               14444.565  4245.621  23.4% |--------|
  Apply H:                                1195.049  1166.885   6.4% |--|
   HMM T:                                   28.164    28.164   0.2% |
  Subspace diag:                          2209.881     0.149   0.0% |
   calc_h_matrix:                         1513.244   335.058   1.8% ||
    Apply H:                              1178.186  1149.815   6.3% |--|
     HMM T:                                 28.371    28.371   0.2% |
   diagonalize:                             85.423    85.423   0.5% |
   rotate_psi:                             611.065   611.065   3.4% ||
  calc. matrices:                         4806.249  2447.302  13.5% |----|
   Apply H:                               2358.948  2302.817  12.7% |----|
    HMM T:                                  56.131    56.131   0.3% |
  diagonalize:                             719.533   719.533   4.0% |-|
  rotate_psi:                             1268.232  1268.232   7.0% |--|
 Density:                                 1421.084     0.026   0.0% |
  Atomic density matrices:                  11.059    11.059   0.1% |
  Mix:                                     786.033   786.033   4.3% |-|
  Multipole moments:                         1.329     1.329   0.0% |
  Pseudo density:                          622.636   622.613   3.4% ||
   Symmetrize density:                       0.023     0.023   0.0% |
 Hamiltonian:                             1218.679     6.887   0.0% |
  Atomic:                                   94.202    33.128   0.2% |
   XC Correction:                           61.074    61.074   0.3% |
  Calculate atomic Hamiltonians:           727.202   727.202   4.0% |-|
  Communicate:                              65.857    65.857   0.4% |
  Poisson:                                   2.853     2.853   0.0% |
  XC 3D grid:                              321.678   321.678   1.8% ||
 Orthonormalize:                            91.614     0.012   0.0% |
  calc_s_matrix:                             9.898     9.898   0.1% |
  inverse-cholesky:                          3.285     3.285   0.0% |
  projections:                              59.272    59.272   0.3% |
  rotate_psi_s:                             19.147    19.147   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                     106.445   106.445   0.6% |
-------------------------------------------------------------------
Total:                                             18121.072 100.0%

Date: Wed Aug 25 03:15:47 2021
